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
5PG 5PG "(2S)-(4-hydroxyphenyl)(methylamino)ethanoic acid" M-peptide 23 13 .

data_comp_5PG
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
5PG N N NT1 0 12.399 37.915 -57.739
5PG CA C CH1 0 11.879 37.883 -56.347
5PG C C C 0 11.932 36.474 -55.702
5PG O O O 0 12.488 35.564 -56.347
5PG CN C CH3 0 11.590 37.325 -58.812
5PG CB C CR6 0 10.478 38.493 -56.276
5PG CC1 C CR16 0 10.311 39.836 -55.945
5PG CC2 C CR16 0 9.328 37.745 -56.531
5PG CD1 C CR16 0 9.052 40.415 -55.872
5PG CD2 C CR16 0 8.063 38.313 -56.463
5PG CE C CR6 0 7.924 39.652 -56.132
5PG OH O OH1 0 6.674 40.220 -56.061
5PG OXT O OC -1 11.429 36.350 -54.570
5PG H H H 0 12.538 38.767 -57.929
5PG HA H H 0 12.483 38.467 -55.810
5PG HN1C H H 0 12.170 37.068 -59.555
5PG HN2C H H 0 10.935 37.979 -59.124
5PG HN3C H H 0 11.124 36.534 -58.477
5PG HC1 H H 0 11.070 40.366 -55.766
5PG HC2 H H 0 9.405 36.834 -56.763
5PG HD1 H H 0 8.962 41.326 -55.646
5PG HD2 H H 0 7.299 37.790 -56.641
5PG HH H H 0 6.040 39.932 -56.567

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
5PG N CA SINGLE n 1.478 0.0127 1.478 0.0127
5PG N CN SINGLE n 1.463 0.0141 1.463 0.0141
5PG CA C SINGLE n 1.539 0.0155 1.539 0.0155
5PG CA CB SINGLE n 1.522 0.0100 1.522 0.0100
5PG C O DOUBLE n 1.244 0.0200 1.244 0.0200
5PG C OXT SINGLE n 1.244 0.0200 1.244 0.0200
5PG CB CC1 DOUBLE y 1.389 0.0102 1.389 0.0102
5PG CB CC2 SINGLE y 1.389 0.0102 1.389 0.0102
5PG CC1 CD1 SINGLE y 1.385 0.0100 1.385 0.0100
5PG CC2 CD2 DOUBLE y 1.385 0.0100 1.385 0.0100
5PG CD1 CE DOUBLE y 1.383 0.0100 1.383 0.0100
5PG CD2 CE SINGLE y 1.383 0.0100 1.383 0.0100
5PG CE OH SINGLE n 1.374 0.0155 1.374 0.0155
5PG N H SINGLE n 1.036 0.0160 0.882 0.0200
5PG CA HA SINGLE n 1.089 0.0100 0.997 0.0200
5PG CN HN1C SINGLE n 1.089 0.0100 0.977 0.0113
5PG CN HN2C SINGLE n 1.089 0.0100 0.977 0.0113
5PG CN HN3C SINGLE n 1.089 0.0100 0.977 0.0113
5PG CC1 HC1 SINGLE n 1.082 0.0130 0.943 0.0173
5PG CC2 HC2 SINGLE n 1.082 0.0130 0.943 0.0173
5PG CD1 HD1 SINGLE n 1.082 0.0130 0.943 0.0169
5PG CD2 HD2 SINGLE n 1.082 0.0130 0.943 0.0169
5PG OH HH SINGLE n 0.966 0.0059 0.861 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
5PG CA N CN 112.615 2.70
5PG CA N H 106.499 3.00
5PG CN N H 108.640 1.50
5PG N CA C 112.134 2.59
5PG N CA CB 110.394 2.07
5PG N CA HA 107.854 1.50
5PG C CA CB 108.609 2.87
5PG C CA HA 108.384 1.50
5PG CB CA HA 108.615 1.50
5PG CA C O 117.168 1.50
5PG CA C OXT 117.168 1.50
5PG O C OXT 125.663 1.50
5PG N CN HN1C 109.468 1.50
5PG N CN HN2C 109.468 1.50
5PG N CN HN3C 109.468 1.50
5PG HN1C CN HN2C 109.279 1.79
5PG HN1C CN HN3C 109.279 1.79
5PG HN2C CN HN3C 109.279 1.79
5PG CA CB CC1 120.885 1.50
5PG CA CB CC2 120.885 1.50
5PG CC1 CB CC2 118.229 1.50
5PG CB CC1 CD1 121.447 1.50
5PG CB CC1 HC1 119.404 1.50
5PG CD1 CC1 HC1 119.150 1.50
5PG CB CC2 CD2 121.447 1.50
5PG CB CC2 HC2 119.404 1.50
5PG CD2 CC2 HC2 119.150 1.50
5PG CC1 CD1 CE 119.711 1.50
5PG CC1 CD1 HD1 120.226 1.50
5PG CE CD1 HD1 120.064 1.50
5PG CC2 CD2 CE 119.711 1.50
5PG CC2 CD2 HD2 120.226 1.50
5PG CE CD2 HD2 120.064 1.50
5PG CD1 CE CD2 119.456 1.50
5PG CD1 CE OH 120.272 3.00
5PG CD2 CE OH 120.272 3.00
5PG CE OH HH 120.000 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
5PG sp3_sp3_2 C CA N CN -60.000 10.0 3
5PG sp3_sp3_7 HN1C CN N CA 180.000 10.0 3
5PG sp2_sp2_1 CD1 CE OH HH 180.000 5.0 2
5PG sp2_sp3_1 O C CA N 0.000 10.0 6
5PG sp2_sp3_7 CC1 CB CA N 150.000 10.0 6
5PG const_sp2_sp2_3 CA CB CC1 CD1 180.000 5.0 2
5PG const_23 CA CB CC2 CD2 180.000 10.0 2
5PG const_sp2_sp2_5 CB CC1 CD1 CE 0.000 5.0 2
5PG const_17 CB CC2 CD2 CE 0.000 10.0 2
5PG const_10 CC1 CD1 CE OH 180.000 10.0 2
5PG const_14 CC2 CD2 CE OH 180.000 10.0 2

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
5PG chir_1 CA N C CB positive
5PG chir_2 N CA CN H 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
5PG plan-1 CA 0.020
5PG plan-1 CB 0.020
5PG plan-1 CC1 0.020
5PG plan-1 CC2 0.020
5PG plan-1 CD1 0.020
5PG plan-1 CD2 0.020
5PG plan-1 CE 0.020
5PG plan-1 HC1 0.020
5PG plan-1 HC2 0.020
5PG plan-1 HD1 0.020
5PG plan-1 HD2 0.020
5PG plan-1 OH 0.020
5PG plan-2 C 0.020
5PG plan-2 CA 0.020
5PG plan-2 O 0.020
5PG 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
5PG SMILES ACDLabs 10.04 O=C(O)C(NC)c1ccc(O)cc1
5PG SMILES_CANONICAL CACTVS 3.352 CN[C@H](C(O)=O)c1ccc(O)cc1
5PG SMILES CACTVS 3.352 CN[CH](C(O)=O)c1ccc(O)cc1
5PG SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 CN[C@@H](c1ccc(cc1)O)C(=O)O
5PG SMILES "OpenEye OEToolkits" 1.6.1 CNC(c1ccc(cc1)O)C(=O)O
5PG InChI InChI 1.03 InChI=1S/C9H11NO3/c1-10-8(9(12)13)6-2-4-7(11)5-3-6/h2-5,8,10-11H,1H3,(H,12,13)/t8-/m0/s1
5PG InChIKey InChI 1.03 IGBFTIYLYPOJFU-QMMMGPOBSA-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
5PG acedrg 243 "dictionary generator"
5PG acedrg_database 11 "data source"
5PG rdkit 2017.03.2 "Chemoinformatics tool"
5PG refmac5 5.8.0238 "optimization tool"
