moorhen 0.0.1

package/baby-gru/monomers/g/GLN.cif

@@ -0,0 +1,208 @@
+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
+GLN GLN GLUTAMINE peptide 20 10 .
+
+data_comp_GLN
+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
+GLN N N NT3 1 -13.182 34.854 120.932
+GLN CA C CH1 0 -12.158 35.323 119.944
+GLN C C C 0 -10.823 35.559 120.662
+GLN O O O 0 -9.753 35.446 120.063
+GLN CB C CH2 0 -12.640 36.581 119.212
+GLN CG C CH2 0 -13.023 37.743 120.122
+GLN CD C C 0 -13.479 38.947 119.333
+GLN OE1 O O 0 -14.471 38.898 118.609
+GLN NE2 N NH2 0 -12.754 40.046 119.468
+GLN OXT O OC -1 -10.787 35.865 121.854
+GLN H H H 0 -14.102 34.918 120.522
+GLN H2 H H 0 -13.153 35.386 121.732
+GLN H3 H H 0 -13.002 33.938 121.158
+GLN HA H H 0 -12.028 34.608 119.279
+GLN HB3 H H 0 -13.415 36.339 118.664
+GLN HB2 H H 0 -11.929 36.875 118.606
+GLN HG3 H H 0 -12.254 37.994 120.676
+GLN HG2 H H 0 -13.747 37.463 120.721
+GLN HE21 H H 0 -11.872 40.002 119.419
+GLN HE22 H H 0 -13.150 40.823 119.607
+
+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
+GLN N n/a CA START
+GLN H N . .
+GLN H2 N . .
+GLN H3 N . .
+GLN CA N C .
+GLN HA CA . .
+GLN CB CA CG .
+GLN HB3 CB . .
+GLN HB2 CB . .
+GLN CG CB CD .
+GLN HG3 CG . .
+GLN HG2 CG . .
+GLN CD CG NE2 .
+GLN OE1 CD . .
+GLN NE2 CD HE22 .
+GLN HE21 NE2 . .
+GLN HE22 NE2 . .
+GLN C CA . END
+GLN O C . .
+GLN 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
+GLN N CA SINGLE n 1.488 0.0100 1.488 0.0100
+GLN CA C SINGLE n 1.533 0.0100 1.533 0.0100
+GLN CA CB SINGLE n 1.530 0.0105 1.530 0.0105
+GLN C O DOUBLE n 1.247 0.0187 1.247 0.0187
+GLN C OXT SINGLE n 1.247 0.0187 1.247 0.0187
+GLN CB CG SINGLE n 1.522 0.0131 1.522 0.0131
+GLN CG CD SINGLE n 1.509 0.0100 1.509 0.0100
+GLN CD OE1 DOUBLE n 1.229 0.0102 1.229 0.0102
+GLN CD NE2 SINGLE n 1.323 0.0100 1.323 0.0100
+GLN N H SINGLE n 1.036 0.0160 0.911 0.0200
+GLN N H2 SINGLE n 1.036 0.0160 0.911 0.0200
+GLN N H3 SINGLE n 1.036 0.0160 0.911 0.0200
+GLN CA HA SINGLE n 1.089 0.0100 0.985 0.0200
+GLN CB HB3 SINGLE n 1.089 0.0100 0.980 0.0178
+GLN CB HB2 SINGLE n 1.089 0.0100 0.980 0.0178
+GLN CG HG3 SINGLE n 1.089 0.0100 0.981 0.0185
+GLN CG HG2 SINGLE n 1.089 0.0100 0.981 0.0185
+GLN NE2 HE21 SINGLE n 1.016 0.0100 0.884 0.0200
+GLN NE2 HE22 SINGLE n 1.016 0.0100 0.884 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
+GLN CA N H 110.062 1.93
+GLN CA N H2 110.062 1.93
+GLN CA N H3 110.062 1.93
+GLN H N H2 109.028 2.41
+GLN H N H3 109.028 2.41
+GLN H2 N H3 109.028 2.41
+GLN N CA C 109.241 1.50
+GLN N CA CB 110.374 1.62
+GLN N CA HA 108.487 1.50
+GLN C CA CB 111.037 2.40
+GLN C CA HA 108.824 1.50
+GLN CB CA HA 108.967 1.50
+GLN CA C O 117.124 1.50
+GLN CA C OXT 117.124 1.50
+GLN O C OXT 125.752 1.50
+GLN CA CB CG 113.607 1.50
+GLN CA CB HB3 108.549 1.50
+GLN CA CB HB2 108.549 1.50
+GLN CG CB HB3 109.107 1.50
+GLN CG CB HB2 109.107 1.50
+GLN HB3 CB HB2 107.844 1.50
+GLN CB CG CD 112.220 2.15
+GLN CB CG HG3 109.204 1.50
+GLN CB CG HG2 109.204 1.50
+GLN CD CG HG3 109.082 1.50
+GLN CD CG HG2 109.082 1.50
+GLN HG3 CG HG2 107.846 1.50
+GLN CG CD OE1 121.405 1.50
+GLN CG CD NE2 116.125 1.50
+GLN OE1 CD NE2 122.470 1.50
+GLN CD NE2 HE21 120.022 1.65
+GLN CD NE2 HE22 120.022 1.65
+GLN HE21 NE2 HE22 119.956 2.38
+
+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
+GLN chi1 N CA CB CG 60.000 10.0 3
+GLN chi2 CA CB CG CD 180.000 10.0 3
+GLN chi3 CB CG CD NE2 -120.000 10.0 6
+GLN hh1 CG CD NE2 HE22 180.000 10.0 2
+GLN sp3_sp3_1 C CA N H 180.000 10.0 3
+GLN 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
+GLN 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
+GLN plan-1 C 0.020
+GLN plan-1 CA 0.020
+GLN plan-1 O 0.020
+GLN plan-1 OXT 0.020
+GLN plan-2 CD 0.020
+GLN plan-2 CG 0.020
+GLN plan-2 NE2 0.020
+GLN plan-2 OE1 0.020
+GLN plan-3 CD 0.020
+GLN plan-3 HE21 0.020
+GLN plan-3 HE22 0.020
+GLN plan-3 NE2 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
+GLN SMILES ACDLabs 10.04 O=C(N)CCC(N)C(=O)O
+GLN SMILES_CANONICAL CACTVS 3.341 N[C@@H](CCC(N)=O)C(O)=O
+GLN SMILES CACTVS 3.341 N[CH](CCC(N)=O)C(O)=O
+GLN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)N)[C@@H](C(=O)O)N
+GLN SMILES "OpenEye OEToolkits" 1.5.0 C(CC(=O)N)C(C(=O)O)N
+GLN InChI InChI 1.03 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
+GLN InChIKey InChI 1.03 ZDXPYRJPNDTMRX-VKHMYHEASA-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
+GLN acedrg 243 "dictionary generator"
+GLN acedrg_database 11 "data source"
+GLN rdkit 2017.03.2 "Chemoinformatics tool"
+GLN refmac5 5.8.0238 "optimization tool"

package/baby-gru/monomers/g/GLU.cif

@@ -0,0 +1,194 @@
+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
+GLU GLU "GLUTAMIC ACID" peptide 18 10 .
+
+data_comp_GLU
+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
+GLU N N NT3 1 88.357 -7.802 -10.134
+GLU CA C CH1 0 87.699 -7.178 -11.327
+GLU C C C 0 88.384 -5.844 -11.650
+GLU O O O 0 88.483 -4.961 -10.798
+GLU CB C CH2 0 86.204 -6.964 -11.076
+GLU CG C CH2 0 85.424 -8.250 -10.867
+GLU CD C C 0 83.927 -8.058 -10.695
+GLU OE1 O O 0 83.291 -7.522 -11.624
+GLU OE2 O OC -1 83.402 -8.445 -9.633
+GLU OXT O OC -1 88.850 -5.625 -12.768
+GLU H H H 0 88.037 -7.348 -9.291
+GLU H2 H H 0 89.312 -7.716 -10.198
+GLU H3 H H 0 88.137 -8.736 -10.096
+GLU HA H H 0 87.810 -7.784 -12.095
+GLU HB3 H H 0 85.825 -6.484 -11.843
+GLU HB2 H H 0 86.098 -6.395 -10.285
+GLU HG3 H H 0 85.769 -8.706 -10.071
+GLU HG2 H H 0 85.574 -8.841 -11.635
+
+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
+GLU N n/a CA START
+GLU H N . .
+GLU H2 N . .
+GLU H3 N . .
+GLU CA N C .
+GLU HA CA . .
+GLU CB CA CG .
+GLU HB3 CB . .
+GLU HB2 CB . .
+GLU CG CB CD .
+GLU HG3 CG . .
+GLU HG2 CG . .
+GLU CD CG OE2 .
+GLU OE1 CD . .
+GLU OE2 CD . .
+GLU C CA . END
+GLU O C . .
+GLU 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
+GLU N CA SINGLE n 1.488 0.0100 1.488 0.0100
+GLU CA C SINGLE n 1.533 0.0100 1.533 0.0100
+GLU CA CB SINGLE n 1.530 0.0105 1.530 0.0105
+GLU C O DOUBLE n 1.247 0.0187 1.247 0.0187
+GLU C OXT SINGLE n 1.247 0.0187 1.247 0.0187
+GLU CB CG SINGLE n 1.518 0.0153 1.518 0.0153
+GLU CG CD SINGLE n 1.519 0.0109 1.519 0.0109
+GLU CD OE1 DOUBLE n 1.247 0.0187 1.247 0.0187
+GLU CD OE2 SINGLE n 1.247 0.0187 1.247 0.0187
+GLU N H SINGLE n 1.036 0.0160 0.911 0.0200
+GLU N H2 SINGLE n 1.036 0.0160 0.911 0.0200
+GLU N H3 SINGLE n 1.036 0.0160 0.911 0.0200
+GLU CA HA SINGLE n 1.089 0.0100 0.985 0.0200
+GLU CB HB3 SINGLE n 1.089 0.0100 0.980 0.0178
+GLU CB HB2 SINGLE n 1.089 0.0100 0.980 0.0178
+GLU CG HG3 SINGLE n 1.089 0.0100 0.981 0.0185
+GLU CG HG2 SINGLE n 1.089 0.0100 0.981 0.0185
+
+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
+GLU CA N H 110.062 1.93
+GLU CA N H2 110.062 1.93
+GLU CA N H3 110.062 1.93
+GLU H N H2 109.028 2.41
+GLU H N H3 109.028 2.41
+GLU H2 N H3 109.028 2.41
+GLU N CA C 109.241 1.50
+GLU N CA CB 110.374 1.62
+GLU N CA HA 108.487 1.50
+GLU C CA CB 111.037 2.40
+GLU C CA HA 108.824 1.50
+GLU CB CA HA 108.967 1.50
+GLU CA C O 117.124 1.50
+GLU CA C OXT 117.124 1.50
+GLU O C OXT 125.752 1.50
+GLU CA CB CG 113.445 1.50
+GLU CA CB HB3 108.549 1.50
+GLU CA CB HB2 108.549 1.50
+GLU CG CB HB3 108.890 1.50
+GLU CG CB HB2 108.890 1.50
+GLU HB3 CB HB2 107.844 1.50
+GLU CB CG CD 114.629 2.24
+GLU CB CG HG3 108.906 1.50
+GLU CB CG HG2 108.906 1.50
+GLU CD CG HG3 108.404 1.50
+GLU CD CG HG2 108.404 1.50
+GLU HG3 CG HG2 107.521 1.50
+GLU CG CD OE1 118.214 1.64
+GLU CG CD OE2 118.214 1.64
+GLU OE1 CD OE2 123.571 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
+GLU chi1 N CA CB CG -60.000 10.0 3
+GLU chi2 CA CB CG CD 180.000 10.0 3
+GLU chi3 CB CG CD OE1 60.000 10.0 6
+GLU sp3_sp3_1 C CA N H 180.000 10.0 3
+GLU 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
+GLU 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
+GLU plan-1 C 0.020
+GLU plan-1 CA 0.020
+GLU plan-1 O 0.020
+GLU plan-1 OXT 0.020
+GLU plan-2 CD 0.020
+GLU plan-2 CG 0.020
+GLU plan-2 OE1 0.020
+GLU plan-2 OE2 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
+GLU SMILES ACDLabs 12.01 O=C(O)C(N)CCC(=O)O
+GLU SMILES_CANONICAL CACTVS 3.370 N[C@@H](CCC(O)=O)C(O)=O
+GLU SMILES CACTVS 3.370 N[CH](CCC(O)=O)C(O)=O
+GLU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C(CC(=O)O)[C@@H](C(=O)O)N
+GLU SMILES "OpenEye OEToolkits" 1.7.0 C(CC(=O)O)C(C(=O)O)N
+GLU InChI InChI 1.03 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
+GLU InChIKey InChI 1.03 WHUUTDBJXJRKMK-VKHMYHEASA-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
+GLU acedrg 243 "dictionary generator"
+GLU acedrg_database 11 "data source"
+GLU rdkit 2017.03.2 "Chemoinformatics tool"
+GLU refmac5 5.8.0238 "optimization tool"

package/baby-gru/monomers/g/GLY.cif

@@ -0,0 +1,138 @@
+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
+GLY GLY GLYCINE peptide 10 5 .
+
+data_comp_GLY
+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
+GLY N N NT3 1 25.326 35.536 47.042
+GLY CA C CH2 0 25.534 37.013 46.902
+GLY C C C 0 26.059 37.396 45.528
+GLY O O O 0 27.164 37.016 45.142
+GLY OXT O OC -1 25.390 38.096 44.766
+GLY H H H 0 25.921 35.188 47.780
+GLY H2 H H 0 25.534 35.072 46.227
+GLY H3 H H 0 24.410 35.369 47.273
+GLY HA3 H H 0 26.177 37.314 47.592
+GLY HA2 H H 0 24.673 37.475 47.063
+
+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
+GLY N n/a CA START
+GLY H N . .
+GLY H2 N . .
+GLY H3 N . .
+GLY CA N C .
+GLY HA3 CA . .
+GLY HA2 CA . .
+GLY C CA . END
+GLY O C . .
+GLY 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
+GLY N CA SINGLE n 1.476 0.0100 1.476 0.0100
+GLY CA C SINGLE n 1.519 0.0106 1.519 0.0106
+GLY C O DOUBLE n 1.247 0.0187 1.247 0.0187
+GLY C OXT SINGLE n 1.247 0.0187 1.247 0.0187
+GLY N H SINGLE n 1.036 0.0160 0.911 0.0200
+GLY N H2 SINGLE n 1.036 0.0160 0.911 0.0200
+GLY N H3 SINGLE n 1.036 0.0160 0.911 0.0200
+GLY CA HA3 SINGLE n 1.089 0.0100 0.990 0.0200
+GLY CA HA2 SINGLE n 1.089 0.0100 0.990 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
+GLY CA N H 110.311 2.11
+GLY CA N H2 110.311 2.11
+GLY CA N H3 110.311 2.11
+GLY H N H2 109.021 2.83
+GLY H N H3 109.021 2.83
+GLY H2 N H3 109.021 2.83
+GLY N CA C 111.723 1.50
+GLY N CA HA3 109.054 1.50
+GLY N CA HA2 109.054 1.50
+GLY C CA HA3 109.424 1.50
+GLY C CA HA2 109.424 1.50
+GLY HA3 CA HA2 108.229 1.89
+GLY CA C O 117.073 1.50
+GLY CA C OXT 117.073 1.50
+GLY O C OXT 125.855 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
+GLY sp3_sp3_1 C CA N H 180.000 10.0 3
+GLY sp2_sp3_1 O C CA HA3 0.000 10.0 6
+
+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
+GLY plan-1 C 0.020
+GLY plan-1 CA 0.020
+GLY plan-1 O 0.020
+GLY 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
+GLY SMILES ACDLabs 10.04 O=C(O)CN
+GLY SMILES_CANONICAL CACTVS 3.341 NCC(O)=O
+GLY SMILES CACTVS 3.341 NCC(O)=O
+GLY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(=O)O)N
+GLY SMILES "OpenEye OEToolkits" 1.5.0 C(C(=O)O)N
+GLY InChI InChI 1.03 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
+GLY InChIKey InChI 1.03 DHMQDGOQFOQNFH-UHFFFAOYSA-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
+GLY acedrg 243 "dictionary generator"
+GLY acedrg_database 11 "data source"
+GLY rdkit 2017.03.2 "Chemoinformatics tool"
+GLY refmac5 5.8.0238 "optimization tool"

package/baby-gru/monomers/g/GOL.cif

@@ -0,0 +1,134 @@
+#
+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
+GOL     GOL      GLYCEROL     NON-POLYMER     14     6     .     
+#
+data_comp_GOL
+#
+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
+GOL     C1      C       CH2     0       29.630      3.832       30.945      
+GOL     O1      O       OH1     0       28.425      3.137       31.257      
+GOL     C2      C       CH1     0       30.401      3.142       29.840      
+GOL     O2      O       OH1     0       31.484      3.970       29.416      
+GOL     C3      C       CH2     0       30.919      1.777       30.241      
+GOL     O3      O       OH1     0       31.679      1.174       29.197      
+GOL     H11     H       H       0       30.196      3.882       31.753      
+GOL     H12     H       H       0       29.411      4.753       30.662      
+GOL     HO1     H       H       0       28.030      3.557       31.876      
+GOL     H2      H       H       0       29.790      3.020       29.074      
+GOL     HO2     H       H       0       32.019      4.078       30.068      
+GOL     H31     H       H       0       30.155      1.193       30.467      
+GOL     H32     H       H       0       31.486      1.869       31.045      
+GOL     HO3     H       H       0       31.160      1.020       28.546      
+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
+GOL          C1          O1      SINGLE       n     1.425  0.0100     1.425  0.0100
+GOL          C1          C2      SINGLE       n     1.514  0.0105     1.514  0.0105
+GOL          C2          O2      SINGLE       n     1.427  0.0100     1.427  0.0100
+GOL          C2          C3      SINGLE       n     1.514  0.0105     1.514  0.0105
+GOL          C3          O3      SINGLE       n     1.425  0.0100     1.425  0.0100
+GOL          C1         H11      SINGLE       n     1.089  0.0100     0.988  0.0200
+GOL          C1         H12      SINGLE       n     1.089  0.0100     0.988  0.0200
+GOL          O1         HO1      SINGLE       n     0.970  0.0120     0.846  0.0200
+GOL          C2          H2      SINGLE       n     1.089  0.0100     0.987  0.0186
+GOL          O2         HO2      SINGLE       n     0.970  0.0120     0.848  0.0200
+GOL          C3         H31      SINGLE       n     1.089  0.0100     0.988  0.0200
+GOL          C3         H32      SINGLE       n     1.089  0.0100     0.988  0.0200
+GOL          O3         HO3      SINGLE       n     0.970  0.0120     0.846  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
+GOL          O1          C1          C2     111.586    1.51
+GOL          O1          C1         H11     109.268    1.50
+GOL          O1          C1         H12     109.268    1.50
+GOL          C2          C1         H11     109.193    1.50
+GOL          C2          C1         H12     109.193    1.50
+GOL         H11          C1         H12     108.313    1.50
+GOL          C1          O1         HO1     108.280    3.00
+GOL          C1          C2          O2     110.247    1.72
+GOL          C1          C2          C3     113.504    1.50
+GOL          C1          C2          H2     108.441    1.50
+GOL          O2          C2          C3     110.247    1.72
+GOL          O2          C2          H2     108.721    1.50
+GOL          C3          C2          H2     108.441    1.50
+GOL          C2          O2         HO2     107.936    3.00
+GOL          C2          C3          O3     111.586    1.51
+GOL          C2          C3         H31     109.193    1.50
+GOL          C2          C3         H32     109.193    1.50
+GOL          O3          C3         H31     109.268    1.50
+GOL          O3          C3         H32     109.268    1.50
+GOL         H31          C3         H32     108.313    1.50
+GOL          C3          O3         HO3     108.280    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
+GOL             sp3_sp3_1          C2          C1          O1         HO1     180.000    10.0     3
+GOL             sp3_sp3_4          O1          C1          C2          O2     180.000    10.0     3
+GOL            sp3_sp3_14          C1          C2          O2         HO2      60.000    10.0     3
+GOL            sp3_sp3_16          C1          C2          C3          O3     180.000    10.0     3
+GOL            sp3_sp3_25          C2          C3          O3         HO3     180.000    10.0     3
+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
+GOL    chir_1    C2    O2    C1    C3    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
+GOL           SMILES              ACDLabs 12.01                                 OCC(O)CO
+GOL SMILES_CANONICAL               CACTVS 3.370                                 OCC(O)CO
+GOL           SMILES               CACTVS 3.370                                 OCC(O)CO
+GOL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0                               C(C(CO)O)O
+GOL           SMILES "OpenEye OEToolkits" 1.7.0                               C(C(CO)O)O
+GOL            InChI                InChI  1.03 InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
+GOL         InChIKey                InChI  1.03              PEDCQBHIVMGVHV-UHFFFAOYSA-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
+GOL acedrg               243         "dictionary generator"                  
+GOL acedrg_database      11          "data source"                           
+GOL rdkit                2017.03.2   "Chemoinformatics tool"
+GOL refmac5              5.8.0238    "optimization tool"