moorhen 0.0.1

package/baby-gru/monomers/h/HIS.cif

@@ -0,0 +1,215 @@
+#
+data_comp_list
+loop_
+_chem_comp.id
+_chem_comp.three_letter_code
+_chem_comp.name
+_chem_comp.group
+_chem_comp.number_atoms_all
+_chem_comp.number_atoms_nh
+_chem_comp.desc_level
+HIS     HIS      HISTIDINE     peptide     21     11     .     
+#
+data_comp_HIS
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.type_energy
+_chem_comp_atom.charge
+_chem_comp_atom.x
+_chem_comp_atom.y
+_chem_comp_atom.z
+HIS     N       N       NT3     1       33.581      42.701      -4.625      
+HIS     CA      C       CH1     0       33.452      41.647      -5.685      
+HIS     C       C       C       0       33.844      42.232      -7.048      
+HIS     O       O       O       0       33.197      43.147      -7.556      
+HIS     CB      C       CH2     0       32.032      41.065      -5.696      
+HIS     CG      C       CR5     0       31.846      39.908      -6.622      
+HIS     ND1     N       NR5     1       32.506      38.708      -6.467      
+HIS     CD2     C       CR15    0       31.075      39.768      -7.708      
+HIS     CE1     C       CR15    0       32.165      37.891      -7.454      
+HIS     NE2     N       NR5     0       31.308      38.521      -8.228      
+HIS     OXT     O       OC      -1      34.817      41.799      -7.666      
+HIS     H       H       H       0       32.702      43.186      -4.508      
+HIS     H2      H       H       0       34.262      43.341      -4.853      
+HIS     H3      H       H       0       33.820      42.280      -3.796      
+HIS     HA      H       H       0       34.087      40.921      -5.466      
+HIS     HB3     H       H       0       31.404      41.777      -5.948      
+HIS     HB2     H       H       0       31.803      40.781      -4.784      
+HIS     HD1     H       H       0       33.066      38.514      -5.815      
+HIS     HD2     H       H       0       30.481      40.403      -8.057      
+HIS     HE1     H       H       0       32.482      37.013      -7.577      
+HIS     HE2     H       H       0       30.945      38.195      -8.957      
+loop_
+_chem_comp_tree.comp_id
+_chem_comp_tree.atom_id
+_chem_comp_tree.atom_back
+_chem_comp_tree.atom_forward
+_chem_comp_tree.connect_type
+ HIS      N      n/a    CA     START
+ HIS      H      N      .      .
+ HIS      H2     N      .      .
+ HIS      H3     N      .      .
+ HIS      CA     N      C      .
+ HIS      HA     CA     .      .
+ HIS      CB     CA     CG     .
+ HIS      HB3    CB     .      .
+ HIS      HB2    CB     .      .
+ HIS      CG     CB     ND1    .
+ HIS      ND1    CG     CE1    .
+ HIS      HD1    ND1    .      .
+ HIS      CE1    ND1    NE2    .
+ HIS      HE1    CE1    .      .
+ HIS      NE2    CE1    CD2    .
+ HIS      HE2    NE2    .      .
+ HIS      CD2    NE2    HD2    .
+ HIS      HD2    CD2    .      .
+ HIS      C      CA     .      END
+ HIS      O      C      .      .
+ HIS      OXT    C      .      .
+ HIS      CD2    CG     .    ADD
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.type
+_chem_comp_bond.aromatic
+_chem_comp_bond.value_dist_nucleus
+_chem_comp_bond.value_dist_nucleus_esd
+_chem_comp_bond.value_dist
+_chem_comp_bond.value_dist_esd
+HIS           N          CA      SINGLE       n     1.489  0.0100     1.489  0.0100
+HIS          CA           C      SINGLE       n     1.533  0.0100     1.533  0.0100
+HIS          CA          CB      SINGLE       n     1.533  0.0104     1.533  0.0104
+HIS           C           O      DOUBLE       n     1.251  0.0183     1.251  0.0183
+HIS           C         OXT      SINGLE       n     1.251  0.0183     1.251  0.0183
+HIS          CB          CG      SINGLE       n     1.493  0.0146     1.493  0.0146
+HIS          CG         ND1      SINGLE       n     1.378  0.0100     1.378  0.0100
+HIS          CG         CD2      DOUBLE       n     1.338  0.0174     1.338  0.0174
+HIS         ND1         CE1      DOUBLE       n     1.326  0.0133     1.326  0.0133
+HIS         CD2         NE2      SINGLE       n     1.371  0.0154     1.371  0.0154
+HIS         CE1         NE2      SINGLE       n     1.316  0.0157     1.316  0.0157
+HIS           N           H      SINGLE       n     1.036  0.0160     0.902  0.0102
+HIS           N          H2      SINGLE       n     1.036  0.0160     0.902  0.0102
+HIS           N          H3      SINGLE       n     1.036  0.0160     0.902  0.0102
+HIS          CA          HA      SINGLE       n     1.089  0.0100     0.989  0.0200
+HIS          CB         HB3      SINGLE       n     1.089  0.0100     0.982  0.0176
+HIS          CB         HB2      SINGLE       n     1.089  0.0100     0.982  0.0176
+HIS         ND1         HD1      SINGLE       n     1.016  0.0100     0.881  0.0200
+HIS         CD2         HD2      SINGLE       n     1.082  0.0130     0.937  0.0104
+HIS         CE1         HE1      SINGLE       n     1.082  0.0130     0.942  0.0200
+HIS         NE2         HE2      SINGLE       n     1.016  0.0100     0.877  0.0200
+loop_
+_chem_comp_angle.comp_id
+_chem_comp_angle.atom_id_1
+_chem_comp_angle.atom_id_2
+_chem_comp_angle.atom_id_3
+_chem_comp_angle.value_angle
+_chem_comp_angle.value_angle_esd
+HIS          CA           N           H     109.992    2.14
+HIS          CA           N          H2     109.992    2.14
+HIS          CA           N          H3     109.992    2.14
+HIS           H           N          H2     109.032    3.00
+HIS           H           N          H3     109.032    3.00
+HIS          H2           N          H3     109.032    3.00
+HIS           N          CA           C     109.292    1.55
+HIS           N          CA          CB     110.573    1.50
+HIS           N          CA          HA     108.019    2.27
+HIS           C          CA          CB     111.874    3.00
+HIS           C          CA          HA     108.290    1.50
+HIS          CB          CA          HA     108.890    2.34
+HIS          CA           C           O     117.058    3.00
+HIS          CA           C         OXT     117.058    3.00
+HIS           O           C         OXT     125.883    1.50
+HIS          CA          CB          CG     113.931    1.83
+HIS          CA          CB         HB3     108.697    1.50
+HIS          CA          CB         HB2     108.697    1.50
+HIS          CG          CB         HB3     108.948    1.50
+HIS          CG          CB         HB2     108.948    1.50
+HIS         HB3          CB         HB2     107.846    2.68
+HIS          CB          CG         ND1     122.940    3.00
+HIS          CB          CG         CD2     131.173    3.00
+HIS         ND1          CG         CD2     105.887    1.50
+HIS          CG         ND1         CE1     109.313    1.50
+HIS          CG         ND1         HD1     125.337    2.60
+HIS         CE1         ND1         HD1     125.350    3.00
+HIS          CG         CD2         NE2     107.589    1.50
+HIS          CG         CD2         HD2     126.688    3.00
+HIS         NE2         CD2         HD2     125.723    3.00
+HIS         ND1         CE1         NE2     108.287    1.50
+HIS         ND1         CE1         HE1     125.729    2.42
+HIS         NE2         CE1         HE1     125.984    1.51
+HIS         CD2         NE2         CE1     108.930    1.50
+HIS         CD2         NE2         HE2     125.575    3.00
+HIS         CE1         NE2         HE2     125.489    3.00
+loop_
+_chem_comp_tor.comp_id
+_chem_comp_tor.id
+_chem_comp_tor.atom_id_1
+_chem_comp_tor.atom_id_2
+_chem_comp_tor.atom_id_3
+_chem_comp_tor.atom_id_4
+_chem_comp_tor.value_angle
+_chem_comp_tor.value_angle_esd
+_chem_comp_tor.period
+HIS                  chi1           N          CA          CB          CG     180.000    10.0     3
+HIS                  chi2          CA          CB          CG         CD2    -120.000    10.0     6
+HIS             sp3_sp3_1           C          CA           N           H     180.000    10.0     3
+HIS            sp2_sp2_17         NE2         CD2          CG         ND1       0.000     5.0     2
+HIS            sp2_sp2_13          CG         CD2         NE2         CE1       0.000     5.0     2
+HIS             sp2_sp2_5         NE2         CE1         ND1          CG       0.000     5.0     2
+HIS             sp2_sp2_9         ND1         CE1         NE2         CD2       0.000     5.0     2
+HIS             sp2_sp2_1         CD2          CG         ND1         CE1       0.000     5.0     2
+HIS             sp2_sp3_1           O           C          CA           N       0.000    10.0     6
+loop_
+_chem_comp_chir.comp_id
+_chem_comp_chir.id
+_chem_comp_chir.atom_id_centre
+_chem_comp_chir.atom_id_1
+_chem_comp_chir.atom_id_2
+_chem_comp_chir.atom_id_3
+_chem_comp_chir.volume_sign
+HIS    chir_1    CA    N    C    CB    positive
+loop_
+_chem_comp_plane_atom.comp_id
+_chem_comp_plane_atom.plane_id
+_chem_comp_plane_atom.atom_id
+_chem_comp_plane_atom.dist_esd
+HIS    plan-1      CB       0.020
+HIS    plan-1      CG       0.020
+HIS    plan-1      ND1      0.020
+HIS    plan-1      CE1      0.020
+HIS    plan-1      CD2      0.020
+HIS    plan-1      NE2      0.020
+HIS    plan-1      HD1      0.020
+HIS    plan-1      HD2      0.020
+HIS    plan-1      HE1      0.020
+HIS    plan-1      HE2      0.020
+HIS    plan-2      C        0.020
+HIS    plan-2      CA       0.020
+HIS    plan-2      O        0.020
+HIS    plan-2      OXT      0.020
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+HIS SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc1cnc[nH+]1"
+HIS SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O"
+HIS SMILES           CACTVS               3.341 "N[CH](Cc1c[nH]c[nH+]1)C(O)=O"
+HIS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N"
+HIS SMILES           "OpenEye OEToolkits" 1.5.0 "c1c([nH+]c[nH]1)CC(C(=O)O)N"
+HIS InChI            InChI                1.03  "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1"
+HIS InChIKey         InChI                1.03  HNDVDQJCIGZPNO-YFKPBYRVSA-O
+loop_
+_pdbx_chem_comp_description_generator.comp_id
+_pdbx_chem_comp_description_generator.program_name
+_pdbx_chem_comp_description_generator.program_version
+_pdbx_chem_comp_description_generator.descriptor
+HIS acedrg               249         "dictionary generator"                  
+HIS acedrg_database      12          "data source"                           
+HIS rdkit                2017.03.2   "Chemoinformatics tool"
+HIS refmac5              5.8.0267    "optimization tool"                     

package/baby-gru/monomers/h/HOH.cif

@@ -0,0 +1,55 @@
+data_comp_list
+loop_
+_chem_comp.id
+_chem_comp.three_letter_code
+_chem_comp.name
+_chem_comp.group
+_chem_comp.number_atoms_all
+_chem_comp.number_atoms_nh
+_chem_comp.desc_level
+HOH HOH 'WATER                               ' NON-POLYMER 3 1 .
+
+data_comp_HOH
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.type_energy
+_chem_comp_atom.partial_charge
+_chem_comp_atom.x
+_chem_comp_atom.y
+_chem_comp_atom.z
+HOH H2 H H 0.000 0.000 0.000 0.000
+HOH O O OH2 0.000 -0.867 0.000 -0.427
+HOH H1 H H 0.000 -0.709 0.000 -1.381
+
+loop_
+_chem_comp_tree.comp_id
+_chem_comp_tree.atom_id
+_chem_comp_tree.atom_back
+_chem_comp_tree.atom_forward
+_chem_comp_tree.connect_type
+HOH H2 n/a O START
+HOH O H2 H1 .
+HOH H1 O . END
+
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.type
+_chem_comp_bond.value_dist_nucleus
+_chem_comp_bond.value_dist_nucleus_esd
+_chem_comp_bond.value_dist
+_chem_comp_bond.value_dist_esd
+HOH H1 O single 0.970 0.012 0.839 0.014
+HOH O H2 single 0.970 0.012 0.839 0.014
+
+loop_
+_chem_comp_angle.comp_id
+_chem_comp_angle.atom_id_1
+_chem_comp_angle.atom_id_2
+_chem_comp_angle.atom_id_3
+_chem_comp_angle.value_angle
+_chem_comp_angle.value_angle_esd
+HOH H2 O H1 120.000 3.000

package/baby-gru/monomers/i/ILE.cif

@@ -0,0 +1,213 @@
+data_comp_list
+loop_
+_chem_comp.id
+_chem_comp.three_letter_code
+_chem_comp.name
+_chem_comp.group
+_chem_comp.number_atoms_all
+_chem_comp.number_atoms_nh
+_chem_comp.desc_level
+ILE ILE ISOLEUCINE peptide 22 9 .
+
+data_comp_ILE
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.type_energy
+_chem_comp_atom.charge
+_chem_comp_atom.x
+_chem_comp_atom.y
+_chem_comp_atom.z
+ILE N N NT3 1 52.887 76.421 68.428
+ILE CA C CH1 0 53.153 77.786 67.855
+ILE C C C 0 51.855 78.335 67.247
+ILE O O O 0 51.042 77.595 66.692
+ILE CB C CH1 0 54.320 77.763 66.839
+ILE CG1 C CH2 0 54.783 79.180 66.479
+ILE CG2 C CH3 0 53.984 76.949 65.592
+ILE CD1 C CH3 0 56.055 79.232 65.659
+ILE OXT O OC -1 51.594 79.537 67.300
+ILE H H H 0 53.753 75.918 68.558
+ILE H2 H H 0 52.310 75.910 67.854
+ILE H3 H H 0 52.459 76.524 69.281
+ILE HA H H 0 53.411 78.371 68.590
+ILE HB H H 0 55.083 77.317 67.282
+ILE HG12 H H 0 54.924 79.684 67.308
+ILE HG13 H H 0 54.070 79.627 65.974
+ILE HG21 H H 0 53.334 76.260 65.806
+ILE HG22 H H 0 54.793 76.529 65.252
+ILE HG23 H H 0 53.615 77.535 64.908
+ILE HD11 H H 0 56.495 78.364 65.676
+ILE HD12 H H 0 56.654 79.903 66.031
+ILE HD13 H H 0 55.840 79.467 64.739
+
+loop_
+_chem_comp_tree.comp_id
+_chem_comp_tree.atom_id
+_chem_comp_tree.atom_back
+_chem_comp_tree.atom_forward
+_chem_comp_tree.connect_type
+ILE N n/a CA START
+ILE H N . .
+ILE H2 N . .
+ILE H3 N . .
+ILE CA N C .
+ILE HA CA . .
+ILE CB CA CG2 .
+ILE HB CB . .
+ILE CG1 CB CD1 .
+ILE HG13 CG1 . .
+ILE HG12 CG1 . .
+ILE CD1 CG1 HD13 .
+ILE HD11 CD1 . .
+ILE HD12 CD1 . .
+ILE HD13 CD1 . .
+ILE CG2 CB HG23 .
+ILE HG21 CG2 . .
+ILE HG22 CG2 . .
+ILE HG23 CG2 . .
+ILE C CA . END
+ILE O C . .
+ILE OXT C . .
+
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.type
+_chem_comp_bond.aromatic
+_chem_comp_bond.value_dist_nucleus
+_chem_comp_bond.value_dist_nucleus_esd
+_chem_comp_bond.value_dist
+_chem_comp_bond.value_dist_esd
+ILE N CA SINGLE n 1.494 0.0100 1.494 0.0100
+ILE CA C SINGLE n 1.533 0.0100 1.533 0.0100
+ILE CA CB SINGLE n 1.542 0.0100 1.542 0.0100
+ILE C O DOUBLE n 1.247 0.0187 1.247 0.0187
+ILE C OXT SINGLE n 1.247 0.0187 1.247 0.0187
+ILE CB CG1 SINGLE n 1.531 0.0100 1.531 0.0100
+ILE CB CG2 SINGLE n 1.521 0.0135 1.521 0.0135
+ILE CG1 CD1 SINGLE n 1.511 0.0200 1.511 0.0200
+ILE N H SINGLE n 1.036 0.0160 0.911 0.0200
+ILE N H2 SINGLE n 1.036 0.0160 0.911 0.0200
+ILE N H3 SINGLE n 1.036 0.0160 0.911 0.0200
+ILE CA HA SINGLE n 1.089 0.0100 0.974 0.0200
+ILE CB HB SINGLE n 1.089 0.0100 0.989 0.0175
+ILE CG1 HG12 SINGLE n 1.089 0.0100 0.981 0.0160
+ILE CG1 HG13 SINGLE n 1.089 0.0100 0.981 0.0160
+ILE CG2 HG21 SINGLE n 1.089 0.0100 0.973 0.0146
+ILE CG2 HG22 SINGLE n 1.089 0.0100 0.973 0.0146
+ILE CG2 HG23 SINGLE n 1.089 0.0100 0.973 0.0146
+ILE CD1 HD11 SINGLE n 1.089 0.0100 0.973 0.0157
+ILE CD1 HD12 SINGLE n 1.089 0.0100 0.973 0.0157
+ILE CD1 HD13 SINGLE n 1.089 0.0100 0.973 0.0157
+
+loop_
+_chem_comp_angle.comp_id
+_chem_comp_angle.atom_id_1
+_chem_comp_angle.atom_id_2
+_chem_comp_angle.atom_id_3
+_chem_comp_angle.value_angle
+_chem_comp_angle.value_angle_esd
+ILE CA N H 110.089 1.83
+ILE CA N H2 110.089 1.83
+ILE CA N H3 110.089 1.83
+ILE H N H2 109.028 2.41
+ILE H N H3 109.028 2.41
+ILE H2 N H3 109.028 2.41
+ILE N CA C 108.763 1.50
+ILE N CA CB 110.820 1.50
+ILE N CA HA 108.396 1.50
+ILE C CA CB 111.764 1.50
+ILE C CA HA 108.542 1.50
+ILE CB CA HA 108.383 1.50
+ILE CA C O 117.133 1.50
+ILE CA C OXT 117.133 1.50
+ILE O C OXT 125.734 1.50
+ILE CA CB CG1 111.759 1.50
+ILE CA CB CG2 110.782 1.50
+ILE CA CB HB 107.412 1.50
+ILE CG1 CB CG2 111.775 1.50
+ILE CG1 CB HB 107.402 1.50
+ILE CG2 CB HB 107.601 1.50
+ILE CB CG1 CD1 113.965 1.50
+ILE CB CG1 HG12 108.703 1.50
+ILE CB CG1 HG13 108.703 1.50
+ILE CD1 CG1 HG12 108.717 1.50
+ILE CD1 CG1 HG13 108.717 1.50
+ILE HG12 CG1 HG13 107.862 1.50
+ILE CB CG2 HG21 109.662 1.50
+ILE CB CG2 HG22 109.662 1.50
+ILE CB CG2 HG23 109.662 1.50
+ILE HG21 CG2 HG22 109.411 1.50
+ILE HG21 CG2 HG23 109.411 1.50
+ILE HG22 CG2 HG23 109.411 1.50
+ILE CG1 CD1 HD11 109.566 1.50
+ILE CG1 CD1 HD12 109.566 1.50
+ILE CG1 CD1 HD13 109.566 1.50
+ILE HD11 CD1 HD12 109.380 1.50
+ILE HD11 CD1 HD13 109.380 1.50
+ILE HD12 CD1 HD13 109.380 1.50
+
+loop_
+_chem_comp_tor.comp_id
+_chem_comp_tor.id
+_chem_comp_tor.atom_id_1
+_chem_comp_tor.atom_id_2
+_chem_comp_tor.atom_id_3
+_chem_comp_tor.atom_id_4
+_chem_comp_tor.value_angle
+_chem_comp_tor.value_angle_esd
+_chem_comp_tor.period
+ILE chi1 N CA CB CG2 60.000 10.0 3
+ILE chi2 CA CB CG1 CD1 180.000 10.0 3
+ILE hh1 CA CB CG2 HG23 180.000 10.0 3
+ILE hh2 CB CG1 CD1 HD13 180.000 10.0 3
+ILE sp3_sp3_1 C CA N H 180.000 10.0 3
+ILE sp2_sp3_1 O C CA N 0.000 10.0 6
+
+loop_
+_chem_comp_chir.comp_id
+_chem_comp_chir.id
+_chem_comp_chir.atom_id_centre
+_chem_comp_chir.atom_id_1
+_chem_comp_chir.atom_id_2
+_chem_comp_chir.atom_id_3
+_chem_comp_chir.volume_sign
+ILE chir_1 CA N C CB positive
+ILE chir_2 CB CA CG1 CG2 positive
+
+loop_
+_chem_comp_plane_atom.comp_id
+_chem_comp_plane_atom.plane_id
+_chem_comp_plane_atom.atom_id
+_chem_comp_plane_atom.dist_esd
+ILE plan-1 C 0.020
+ILE plan-1 CA 0.020
+ILE plan-1 O 0.020
+ILE plan-1 OXT 0.020
+
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+ILE SMILES ACDLabs 10.04 O=C(O)C(N)C(C)CC
+ILE SMILES_CANONICAL CACTVS 3.341 CC[C@H](C)[C@H](N)C(O)=O
+ILE SMILES CACTVS 3.341 CC[CH](C)[CH](N)C(O)=O
+ILE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](C)[C@@H](C(=O)O)N
+ILE SMILES "OpenEye OEToolkits" 1.5.0 CCC(C)C(C(=O)O)N
+ILE InChI InChI 1.03 InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
+ILE InChIKey InChI 1.03 AGPKZVBTJJNPAG-WHFBIAKZSA-N
+
+loop_
+_pdbx_chem_comp_description_generator.comp_id
+_pdbx_chem_comp_description_generator.program_name
+_pdbx_chem_comp_description_generator.program_version
+_pdbx_chem_comp_description_generator.descriptor
+ILE acedrg 243 "dictionary generator"
+ILE acedrg_database 11 "data source"
+ILE rdkit 2017.03.2 "Chemoinformatics tool"
+ILE refmac5 5.8.0238 "optimization tool"

package/baby-gru/monomers/l/LEU.cif

@@ -0,0 +1,213 @@
+data_comp_list
+loop_
+_chem_comp.id
+_chem_comp.three_letter_code
+_chem_comp.name
+_chem_comp.group
+_chem_comp.number_atoms_all
+_chem_comp.number_atoms_nh
+_chem_comp.desc_level
+LEU LEU LEUCINE peptide 22 9 .
+
+data_comp_LEU
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.type_energy
+_chem_comp_atom.charge
+_chem_comp_atom.x
+_chem_comp_atom.y
+_chem_comp_atom.z
+LEU N N NT3 1 16.411 16.084 52.231
+LEU CA C CH1 0 15.165 16.888 52.007
+LEU C C C 0 13.948 15.955 52.035
+LEU O O O 0 12.852 16.354 52.430
+LEU CB C CH2 0 15.242 17.628 50.663
+LEU CG C CH1 0 16.372 18.647 50.461
+LEU CD1 C CH3 0 16.562 19.542 51.683
+LEU CD2 C CH3 0 17.691 17.985 50.060
+LEU OXT O OC -1 14.036 14.785 51.663
+LEU H H H 0 16.696 15.636 51.371
+LEU H2 H H 0 16.257 15.410 52.898
+LEU H3 H H 0 17.109 16.660 52.544
+LEU HA H H 0 15.076 17.536 52.742
+LEU HB3 H H 0 14.394 18.097 50.537
+LEU HB2 H H 0 15.302 16.957 49.954
+LEU HG H H 0 16.103 19.234 49.711
+LEU HD11 H H 0 15.695 19.855 51.993
+LEU HD12 H H 0 17.114 20.307 51.442
+LEU HD13 H H 0 16.998 19.041 52.394
+LEU HD21 H H 0 17.516 17.151 49.591
+LEU HD22 H H 0 18.225 17.802 50.852
+LEU HD23 H H 0 18.186 18.584 49.473
+
+loop_
+_chem_comp_tree.comp_id
+_chem_comp_tree.atom_id
+_chem_comp_tree.atom_back
+_chem_comp_tree.atom_forward
+_chem_comp_tree.connect_type
+LEU N n/a CA START
+LEU H N . .
+LEU H2 N . .
+LEU H3 N . .
+LEU CA N C .
+LEU HA CA . .
+LEU CB CA CG .
+LEU HB3 CB . .
+LEU HB2 CB . .
+LEU CG CB CD2 .
+LEU HG CG . .
+LEU CD1 CG HD13 .
+LEU HD11 CD1 . .
+LEU HD12 CD1 . .
+LEU HD13 CD1 . .
+LEU CD2 CG HD23 .
+LEU HD21 CD2 . .
+LEU HD22 CD2 . .
+LEU HD23 CD2 . .
+LEU C CA . END
+LEU O C . .
+LEU OXT C . .
+
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.type
+_chem_comp_bond.aromatic
+_chem_comp_bond.value_dist_nucleus
+_chem_comp_bond.value_dist_nucleus_esd
+_chem_comp_bond.value_dist
+_chem_comp_bond.value_dist_esd
+LEU N CA SINGLE n 1.488 0.0100 1.488 0.0100
+LEU CA C SINGLE n 1.533 0.0100 1.533 0.0100
+LEU CA CB SINGLE n 1.532 0.0100 1.532 0.0100
+LEU C O DOUBLE n 1.247 0.0187 1.247 0.0187
+LEU C OXT SINGLE n 1.247 0.0187 1.247 0.0187
+LEU CB CG SINGLE n 1.528 0.0105 1.528 0.0105
+LEU CG CD1 SINGLE n 1.521 0.0151 1.521 0.0151
+LEU CG CD2 SINGLE n 1.521 0.0151 1.521 0.0151
+LEU N H SINGLE n 1.036 0.0160 0.911 0.0200
+LEU N H2 SINGLE n 1.036 0.0160 0.911 0.0200
+LEU N H3 SINGLE n 1.036 0.0160 0.911 0.0200
+LEU CA HA SINGLE n 1.089 0.0100 0.985 0.0200
+LEU CB HB3 SINGLE n 1.089 0.0100 0.978 0.0119
+LEU CB HB2 SINGLE n 1.089 0.0100 0.978 0.0119
+LEU CG HG SINGLE n 1.089 0.0100 0.989 0.0162
+LEU CD1 HD11 SINGLE n 1.089 0.0100 0.973 0.0146
+LEU CD1 HD12 SINGLE n 1.089 0.0100 0.973 0.0146
+LEU CD1 HD13 SINGLE n 1.089 0.0100 0.973 0.0146
+LEU CD2 HD21 SINGLE n 1.089 0.0100 0.973 0.0146
+LEU CD2 HD22 SINGLE n 1.089 0.0100 0.973 0.0146
+LEU CD2 HD23 SINGLE n 1.089 0.0100 0.973 0.0146
+
+loop_
+_chem_comp_angle.comp_id
+_chem_comp_angle.atom_id_1
+_chem_comp_angle.atom_id_2
+_chem_comp_angle.atom_id_3
+_chem_comp_angle.value_angle
+_chem_comp_angle.value_angle_esd
+LEU CA N H 110.062 1.93
+LEU CA N H2 110.062 1.93
+LEU CA N H3 110.062 1.93
+LEU H N H2 109.028 2.41
+LEU H N H3 109.028 2.41
+LEU H2 N H3 109.028 2.41
+LEU N CA C 109.241 1.50
+LEU N CA CB 108.955 1.50
+LEU N CA HA 108.487 1.50
+LEU C CA CB 111.075 1.50
+LEU C CA HA 108.824 1.50
+LEU CB CA HA 109.549 1.50
+LEU CA C O 117.124 1.50
+LEU CA C OXT 117.124 1.50
+LEU O C OXT 125.752 1.50
+LEU CA CB CG 115.442 1.50
+LEU CA CB HB3 108.332 1.50
+LEU CA CB HB2 108.332 1.50
+LEU CG CB HB3 108.478 1.50
+LEU CG CB HB2 108.478 1.50
+LEU HB3 CB HB2 107.542 1.50
+LEU CB CG CD1 110.880 1.50
+LEU CB CG CD2 110.880 1.50
+LEU CB CG HG 108.053 1.50
+LEU CD1 CG CD2 110.507 1.50
+LEU CD1 CG HG 108.052 1.50
+LEU CD2 CG HG 108.052 1.50
+LEU CG CD1 HD11 109.488 1.50
+LEU CG CD1 HD12 109.488 1.50
+LEU CG CD1 HD13 109.488 1.50
+LEU HD11 CD1 HD12 109.411 1.50
+LEU HD11 CD1 HD13 109.411 1.50
+LEU HD12 CD1 HD13 109.411 1.50
+LEU CG CD2 HD21 109.488 1.50
+LEU CG CD2 HD22 109.488 1.50
+LEU CG CD2 HD23 109.488 1.50
+LEU HD21 CD2 HD22 109.411 1.50
+LEU HD21 CD2 HD23 109.411 1.50
+LEU HD22 CD2 HD23 109.411 1.50
+
+loop_
+_chem_comp_tor.comp_id
+_chem_comp_tor.id
+_chem_comp_tor.atom_id_1
+_chem_comp_tor.atom_id_2
+_chem_comp_tor.atom_id_3
+_chem_comp_tor.atom_id_4
+_chem_comp_tor.value_angle
+_chem_comp_tor.value_angle_esd
+_chem_comp_tor.period
+LEU chi1 N CA CB CG -60.000 10.0 3
+LEU chi2 CA CB CG CD1 -45.000 10.0 3
+LEU hh1 CB CG CD1 HD13 -45.000 10.0 3
+LEU hh2 CB CG CD2 HD23 180.000 10.0 3
+LEU sp3_sp3_1 C CA N H 180.000 10.0 3
+LEU sp2_sp3_1 O C CA N 0.000 10.0 6
+
+loop_
+_chem_comp_chir.comp_id
+_chem_comp_chir.id
+_chem_comp_chir.atom_id_centre
+_chem_comp_chir.atom_id_1
+_chem_comp_chir.atom_id_2
+_chem_comp_chir.atom_id_3
+_chem_comp_chir.volume_sign
+LEU chir_1 CA N C CB positive
+LEU chir_2 CG CB CD1 CD2 both
+
+loop_
+_chem_comp_plane_atom.comp_id
+_chem_comp_plane_atom.plane_id
+_chem_comp_plane_atom.atom_id
+_chem_comp_plane_atom.dist_esd
+LEU plan-1 C 0.020
+LEU plan-1 CA 0.020
+LEU plan-1 O 0.020
+LEU plan-1 OXT 0.020
+
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+LEU SMILES ACDLabs 10.04 O=C(O)C(N)CC(C)C
+LEU SMILES_CANONICAL CACTVS 3.341 CC(C)C[C@H](N)C(O)=O
+LEU SMILES CACTVS 3.341 CC(C)C[CH](N)C(O)=O
+LEU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)O)N
+LEU SMILES "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)O)N
+LEU InChI InChI 1.03 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
+LEU InChIKey InChI 1.03 ROHFNLRQFUQHCH-YFKPBYRVSA-N
+
+loop_
+_pdbx_chem_comp_description_generator.comp_id
+_pdbx_chem_comp_description_generator.program_name
+_pdbx_chem_comp_description_generator.program_version
+_pdbx_chem_comp_description_generator.descriptor
+LEU acedrg 243 "dictionary generator"
+LEU acedrg_database 11 "data source"
+LEU rdkit 2017.03.2 "Chemoinformatics tool"
+LEU refmac5 5.8.0238 "optimization tool"