moorhen 0.0.1

package/baby-gru/monomers/s/SO4.cif

@@ -0,0 +1,86 @@
+#
+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
+SO4     SO4      "SULFATE ION"     NON-POLYMER     5     5     .     
+#
+data_comp_SO4
+#
+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
+SO4     S       S       S3      0       16.537      34.975      5.493       
+SO4     O1      O       O       0       17.831      34.952      4.866       
+SO4     O2      O       O       0       16.570      35.855      6.629       
+SO4     O3      O       OS      -1      15.557      35.444      4.551       
+SO4     O4      O       OS      -1      16.190      33.647      5.924       
+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
+SO4           S          O1      DOUBLE       n     1.438  0.0156     1.438  0.0156
+SO4           S          O2      DOUBLE       n     1.438  0.0156     1.438  0.0156
+SO4           S          O3      SINGLE       n     1.438  0.0156     1.438  0.0156
+SO4           S          O4      SINGLE       n     1.438  0.0156     1.438  0.0156
+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
+SO4          O1           S          O2     109.467    1.50
+SO4          O1           S          O3     109.467    1.50
+SO4          O1           S          O4     109.467    1.50
+SO4          O2           S          O3     109.467    1.50
+SO4          O2           S          O4     109.467    1.50
+SO4          O3           S          O4     109.467    1.50
+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
+SO4    chir_1    S    O1    O2    O3    both
+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
+SO4           SMILES              ACDLabs 10.04                         "[O-]S([O-])(=O)=O"
+SO4 SMILES_CANONICAL               CACTVS 3.341                       "[O-][S]([O-])(=O)=O"
+SO4           SMILES               CACTVS 3.341                       "[O-][S]([O-])(=O)=O"
+SO4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0                         "[O-]S(=O)(=O)[O-]"
+SO4           SMILES "OpenEye OEToolkits" 1.5.0                         "[O-]S(=O)(=O)[O-]"
+SO4            InChI                InChI  1.03 InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
+SO4         InChIKey                InChI  1.03                 QAOWNCQODCNURD-UHFFFAOYSA-L
+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
+SO4 acedrg               243         "dictionary generator"                  
+SO4 acedrg_database      11          "data source"                           
+SO4 rdkit                2017.03.2   "Chemoinformatics tool"
+SO4 refmac5              5.8.0238    "optimization tool"                     

package/baby-gru/monomers/t/THR.cif

@@ -0,0 +1,186 @@
+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
+THR THR THREONINE peptide 17 8 .
+
+data_comp_THR
+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
+THR N N NT3 1 36.297 32.044 31.823
+THR CA C CH1 0 35.038 31.219 31.795
+THR C C C 0 35.076 30.251 30.605
+THR O O O 0 35.114 30.669 29.448
+THR CB C CH1 0 33.786 32.108 31.748
+THR OG1 O OH1 0 33.891 33.073 32.797
+THR CG2 C CH3 0 32.492 31.332 31.881
+THR OXT O OC -1 35.069 29.032 30.779
+THR H H H 0 36.079 33.017 31.985
+THR H2 H H 0 36.786 31.972 30.998
+THR H3 H H 0 36.853 31.731 32.541
+THR HA H H 0 35.011 30.688 32.624
+THR HB H H 0 33.780 32.582 30.882
+THR HG1 H H 0 33.884 32.686 33.553
+THR HG21 H H 0 32.667 30.468 32.297
+THR HG22 H H 0 32.104 31.193 30.999
+THR HG23 H H 0 31.864 31.833 32.433
+
+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
+THR N n/a CA START
+THR H N . .
+THR H2 N . .
+THR H3 N . .
+THR CA N C .
+THR HA CA . .
+THR CB CA CG2 .
+THR HB CB . .
+THR OG1 CB HG1 .
+THR HG1 OG1 . .
+THR CG2 CB HG23 .
+THR HG21 CG2 . .
+THR HG22 CG2 . .
+THR HG23 CG2 . .
+THR C CA . END
+THR O C . .
+THR 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
+THR N CA SINGLE n 1.488 0.0100 1.488 0.0100
+THR CA C SINGLE n 1.533 0.0100 1.533 0.0100
+THR CA CB SINGLE n 1.534 0.0100 1.534 0.0100
+THR C O DOUBLE n 1.247 0.0187 1.247 0.0187
+THR C OXT SINGLE n 1.247 0.0187 1.247 0.0187
+THR CB OG1 SINGLE n 1.428 0.0100 1.428 0.0100
+THR CB CG2 SINGLE n 1.513 0.0100 1.513 0.0100
+THR N H SINGLE n 1.036 0.0160 0.911 0.0200
+THR N H2 SINGLE n 1.036 0.0160 0.911 0.0200
+THR N H3 SINGLE n 1.036 0.0160 0.911 0.0200
+THR CA HA SINGLE n 1.089 0.0100 0.985 0.0200
+THR CB HB SINGLE n 1.089 0.0100 0.987 0.0200
+THR OG1 HG1 SINGLE n 0.970 0.0120 0.848 0.0200
+THR CG2 HG21 SINGLE n 1.089 0.0100 0.974 0.0145
+THR CG2 HG22 SINGLE n 1.089 0.0100 0.974 0.0145
+THR CG2 HG23 SINGLE n 1.089 0.0100 0.974 0.0145
+
+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
+THR CA N H 109.889 1.50
+THR CA N H2 109.889 1.50
+THR CA N H3 109.889 1.50
+THR H N H2 109.028 2.41
+THR H N H3 109.028 2.41
+THR H2 N H3 109.028 2.41
+THR N CA C 109.414 1.50
+THR N CA CB 111.125 1.50
+THR N CA HA 108.031 1.50
+THR C CA CB 111.511 2.91
+THR C CA HA 108.600 1.50
+THR CB CA HA 108.620 1.50
+THR CA C O 117.003 1.50
+THR CA C OXT 117.003 1.50
+THR O C OXT 125.994 1.50
+THR CA CB OG1 108.093 2.62
+THR CA CB CG2 112.909 1.50
+THR CA CB HB 108.271 1.50
+THR OG1 CB CG2 109.779 2.11
+THR OG1 CB HB 108.878 1.50
+THR CG2 CB HB 108.799 1.50
+THR CB OG1 HG1 109.608 2.55
+THR CB CG2 HG21 109.564 1.50
+THR CB CG2 HG22 109.564 1.50
+THR CB CG2 HG23 109.564 1.50
+THR HG21 CG2 HG22 109.425 1.50
+THR HG21 CG2 HG23 109.425 1.50
+THR HG22 CG2 HG23 109.425 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
+THR chi1 N CA CB CG2 180.000 10.0 3
+THR hh1 CA CB OG1 HG1 -60.000 10.0 3
+THR hh2 CA CB CG2 HG23 -60.000 10.0 3
+THR sp3_sp3_1 C CA N H 180.000 10.0 3
+THR 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
+THR chir_1 CA N C CB positive
+THR chir_2 CB OG1 CA CG2 negative
+
+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
+THR plan-1 C 0.020
+THR plan-1 CA 0.020
+THR plan-1 O 0.020
+THR 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
+THR SMILES ACDLabs 10.04 O=C(O)C(N)C(O)C
+THR SMILES_CANONICAL CACTVS 3.341 C[C@@H](O)[C@H](N)C(O)=O
+THR SMILES CACTVS 3.341 C[CH](O)[CH](N)C(O)=O
+THR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@@H](C(=O)O)N)O
+THR SMILES "OpenEye OEToolkits" 1.5.0 CC(C(C(=O)O)N)O
+THR InChI InChI 1.03 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
+THR InChIKey InChI 1.03 AYFVYJQAPQTCCC-GBXIJSLDSA-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
+THR acedrg 243 "dictionary generator"
+THR acedrg_database 11 "data source"
+THR rdkit 2017.03.2 "Chemoinformatics tool"
+THR refmac5 5.8.0238 "optimization tool"

package/baby-gru/monomers/t/TRP.cif

@@ -0,0 +1,263 @@
+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
+TRP TRP TRYPTOPHAN peptide 27 15 .
+
+data_comp_TRP
+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
+TRP N N NT3 1 74.645 60.516 32.853
+TRP CA C CH1 0 74.539 61.804 32.094
+TRP C C C 0 73.630 61.616 30.872
+TRP O O O 0 73.006 62.565 30.396
+TRP CB C CH2 0 75.928 62.312 31.683
+TRP CG C CR5 0 76.819 62.667 32.834
+TRP CD1 C CR15 0 77.980 62.047 33.195
+TRP CD2 C CR56 0 76.627 63.736 33.778
+TRP NE1 N NR5 0 78.522 62.650 34.298
+TRP CE2 C CR56 0 77.716 63.690 34.679
+TRP CE3 C CR16 0 75.647 64.724 33.953
+TRP CZ2 C CR16 0 77.845 64.595 35.736
+TRP CZ3 C CR16 0 75.776 65.618 34.997
+TRP CH2 C CR16 0 76.862 65.552 35.876
+TRP OXT O OC -1 73.502 60.514 30.339
+TRP H H H 0 75.294 59.898 32.386
+TRP H2 H H 0 73.786 60.089 32.905
+TRP H3 H H 0 74.955 60.689 33.744
+TRP HA H H 0 74.133 62.475 32.691
+TRP HB3 H H 0 75.810 63.102 31.116
+TRP HB2 H H 0 76.362 61.620 31.143
+TRP HD1 H H 0 78.360 61.303 32.753
+TRP HE1 H H 0 79.266 62.408 34.695
+TRP HE3 H H 0 74.910 64.776 33.365
+TRP HZ2 H H 0 78.577 64.551 36.327
+TRP HZ3 H H 0 75.120 66.286 35.121
+TRP HH2 H H 0 76.925 66.175 36.579
+
+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
+TRP N n/a CA START
+TRP H N . .
+TRP H2 N . .
+TRP H3 N . .
+TRP CA N C .
+TRP HA CA . .
+TRP CB CA CG .
+TRP HB3 CB . .
+TRP HB2 CB . .
+TRP CG CB CD1 .
+TRP CD1 CG NE1 .
+TRP HD1 CD1 . .
+TRP NE1 CD1 CE2 .
+TRP HE1 NE1 . .
+TRP CE2 NE1 CD2 .
+TRP CD2 CE2 CE3 .
+TRP CE3 CD2 CZ3 .
+TRP HE3 CE3 . .
+TRP CZ3 CE3 CH2 .
+TRP HZ3 CZ3 . .
+TRP CH2 CZ3 CZ2 .
+TRP HH2 CH2 . .
+TRP CZ2 CH2 HZ2 .
+TRP HZ2 CZ2 . .
+TRP C CA . END
+TRP O C . .
+TRP OXT C . .
+TRP 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
+TRP N CA SINGLE n 1.488 0.0100 1.488 0.0100
+TRP CA C SINGLE n 1.533 0.0100 1.533 0.0100
+TRP CA CB SINGLE n 1.534 0.0118 1.534 0.0118
+TRP C O DOUBLE n 1.247 0.0187 1.247 0.0187
+TRP C OXT SINGLE n 1.247 0.0187 1.247 0.0187
+TRP CB CG SINGLE n 1.498 0.0100 1.498 0.0100
+TRP CG CD1 DOUBLE y 1.365 0.0100 1.365 0.0100
+TRP CG CD2 SINGLE y 1.439 0.0100 1.439 0.0100
+TRP CD1 NE1 SINGLE y 1.369 0.0100 1.369 0.0100
+TRP CD2 CE2 DOUBLE y 1.411 0.0100 1.411 0.0100
+TRP CD2 CE3 SINGLE y 1.399 0.0100 1.399 0.0100
+TRP NE1 CE2 SINGLE y 1.370 0.0100 1.370 0.0100
+TRP CE2 CZ2 SINGLE y 1.394 0.0100 1.394 0.0100
+TRP CE3 CZ3 DOUBLE y 1.377 0.0100 1.377 0.0100
+TRP CZ2 CH2 DOUBLE y 1.376 0.0100 1.376 0.0100
+TRP CZ3 CH2 SINGLE y 1.395 0.0112 1.395 0.0112
+TRP N H SINGLE n 1.036 0.0160 0.911 0.0200
+TRP N H2 SINGLE n 1.036 0.0160 0.911 0.0200
+TRP N H3 SINGLE n 1.036 0.0160 0.911 0.0200
+TRP CA HA SINGLE n 1.089 0.0100 0.986 0.0200
+TRP CB HB3 SINGLE n 1.089 0.0100 0.979 0.0197
+TRP CB HB2 SINGLE n 1.089 0.0100 0.979 0.0197
+TRP CD1 HD1 SINGLE n 1.082 0.0130 0.945 0.0191
+TRP NE1 HE1 SINGLE n 1.016 0.0100 0.877 0.0200
+TRP CE3 HE3 SINGLE n 1.082 0.0130 0.944 0.0200
+TRP CZ2 HZ2 SINGLE n 1.082 0.0130 0.942 0.0188
+TRP CZ3 HZ3 SINGLE n 1.082 0.0130 0.944 0.0181
+TRP CH2 HH2 SINGLE n 1.082 0.0130 0.941 0.0181
+
+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
+TRP CA N H 109.321 1.91
+TRP CA N H2 109.321 1.91
+TRP CA N H3 109.321 1.91
+TRP H N H2 109.028 2.41
+TRP H N H3 109.028 2.41
+TRP H2 N H3 109.028 2.41
+TRP N CA C 109.666 1.50
+TRP N CA CB 110.562 1.50
+TRP N CA HA 108.030 1.50
+TRP C CA CB 111.644 1.50
+TRP C CA HA 108.922 1.50
+TRP CB CA HA 108.128 1.50
+TRP CA C O 117.134 1.50
+TRP CA C OXT 117.134 1.50
+TRP O C OXT 125.731 1.50
+TRP CA CB CG 113.843 1.64
+TRP CA CB HB3 108.266 1.50
+TRP CA CB HB2 108.266 1.50
+TRP CG CB HB3 109.029 1.50
+TRP CG CB HB2 109.029 1.50
+TRP HB3 CB HB2 107.759 1.50
+TRP CB CG CD1 127.068 1.62
+TRP CB CG CD2 126.820 1.50
+TRP CD1 CG CD2 106.112 1.50
+TRP CG CD1 NE1 110.404 1.50
+TRP CG CD1 HD1 125.159 1.59
+TRP NE1 CD1 HD1 124.437 1.50
+TRP CG CD2 CE2 106.987 1.50
+TRP CG CD2 CE3 134.307 1.50
+TRP CE2 CD2 CE3 118.706 1.50
+TRP CD1 NE1 CE2 109.042 1.50
+TRP CD1 NE1 HE1 125.328 1.77
+TRP CE2 NE1 HE1 125.630 1.60
+TRP CD2 CE2 NE1 107.455 1.50
+TRP CD2 CE2 CZ2 122.250 1.50
+TRP NE1 CE2 CZ2 130.294 1.50
+TRP CD2 CE3 CZ3 118.817 1.50
+TRP CD2 CE3 HE3 120.505 1.50
+TRP CZ3 CE3 HE3 120.678 1.50
+TRP CE2 CZ2 CH2 117.385 1.50
+TRP CE2 CZ2 HZ2 121.137 1.50
+TRP CH2 CZ2 HZ2 121.477 1.50
+TRP CE3 CZ3 CH2 121.212 1.50
+TRP CE3 CZ3 HZ3 119.471 1.50
+TRP CH2 CZ3 HZ3 119.316 1.50
+TRP CZ2 CH2 CZ3 121.628 1.50
+TRP CZ2 CH2 HH2 119.132 1.50
+TRP CZ3 CH2 HH2 119.240 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
+TRP chi1 N CA CB CG -60.000 10.0 3
+TRP chi2 CA CB CG CD1 120.000 10.0 6
+TRP CONST_1 CB CG CD1 NE1 180.000 10.0 2
+TRP CONST_2 CG CD1 NE1 CE2 0.000 10.0 2
+TRP CONST_3 NE1 CE2 CD2 CE3 180.000 10.0 2
+TRP CONST_4 CE2 CD2 CE3 CZ3 0.000 10.0 2
+TRP CONST_5 CD1 NE1 CE2 CD2 0.000 10.0 2
+TRP CONST_6 CD2 CE3 CZ3 CH2 0.000 10.0 2
+TRP CONST_7 CZ3 CH2 CZ2 CE2 0.000 10.0 2
+TRP CONST_8 CE3 CZ3 CH2 CZ2 0.000 10.0 2
+TRP sp3_sp3_1 C CA N H 180.000 10.0 3
+TRP const_33 CE2 CD2 CG CD1 0.000 10.0 2
+TRP const_17 CD2 CE2 CZ2 CH2 0.000 10.0 2
+TRP 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
+TRP 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
+TRP plan-1 CB 0.020
+TRP plan-1 CD1 0.020
+TRP plan-1 CD2 0.020
+TRP plan-1 CE2 0.020
+TRP plan-1 CE3 0.020
+TRP plan-1 CG 0.020
+TRP plan-1 CH2 0.020
+TRP plan-1 CZ2 0.020
+TRP plan-1 CZ3 0.020
+TRP plan-1 HD1 0.020
+TRP plan-1 HE1 0.020
+TRP plan-1 HE3 0.020
+TRP plan-1 HH2 0.020
+TRP plan-1 HZ2 0.020
+TRP plan-1 HZ3 0.020
+TRP plan-1 NE1 0.020
+TRP plan-2 C 0.020
+TRP plan-2 CA 0.020
+TRP plan-2 O 0.020
+TRP 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
+TRP SMILES ACDLabs 10.04 O=C(O)C(N)Cc2c1ccccc1nc2
+TRP SMILES_CANONICAL CACTVS 3.341 N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
+TRP SMILES CACTVS 3.341 N[CH](Cc1c[nH]c2ccccc12)C(O)=O
+TRP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
+TRP SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
+TRP InChI InChI 1.03 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
+TRP InChIKey InChI 1.03 QIVBCDIJIAJPQS-VIFPVBQESA-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
+TRP acedrg 243 "dictionary generator"
+TRP acedrg_database 11 "data source"
+TRP rdkit 2017.03.2 "Chemoinformatics tool"
+TRP refmac5 5.8.0238 "optimization tool"