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 75.046 60.221 32.550
TRP CA C CH1 0 74.659 61.570 32.056
TRP C C C 0 73.758 61.438 30.822
TRP O O O 0 72.787 62.222 30.736
TRP CB C CH2 0 75.903 62.411 31.737
TRP CG C CR5 0 76.760 62.727 32.935
TRP CD1 C CR15 0 77.836 62.019 33.383
TRP CD2 C CR56 0 76.605 63.839 33.843
TRP NE1 N NR15 0 78.364 62.608 34.501
TRP CE2 C CR56 0 77.632 63.725 34.809
TRP CE3 C CR16 0 75.707 64.913 33.936
TRP CZ2 C CR16 0 77.780 64.645 35.849
TRP CZ3 C CR16 0 75.854 65.821 34.965
TRP CH2 C CR16 0 76.878 65.687 35.909
TRP OXT O OC -1 74.059 60.555 29.988
TRP H H H 0 75.680 59.865 32.016
TRP H2 H H 0 74.332 59.671 32.560
TRP H3 H H 0 75.369 60.277 33.391
TRP HA H H 0 74.147 62.030 32.775
TRP HB3 H H 0 75.613 63.253 31.325
TRP HB2 H H 0 76.446 61.928 31.078
TRP HD1 H H 0 78.177 61.234 32.984
TRP HE1 H H 0 79.056 62.317 34.946
TRP HE3 H H 0 75.014 65.011 33.305
TRP HZ2 H H 0 78.468 64.556 36.485
TRP HZ3 H H 0 75.254 66.545 35.034
TRP HH2 H H 0 76.954 66.321 36.599

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_acedrg.comp_id
_chem_comp_acedrg.atom_id
_chem_comp_acedrg.atom_type
TRP N N(CCCH)(H)3
TRP CA C(CC[5a]HH)(NH3)(COO)(H)
TRP C C(CCHN)(O)2
TRP O O(CCO)
TRP CB C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2
TRP CG C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}
TRP CD1 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}
TRP CD2 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}
TRP NE1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}
TRP CE2 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}
TRP CE3 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}
TRP CZ2 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>}
TRP CZ3 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}
TRP CH2 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>}
TRP OXT O(CCO)
TRP H H(NCHH)
TRP H2 H(NCHH)
TRP H3 H(NCHH)
TRP HA H(CCCN)
TRP HB3 H(CC[5a]CH)
TRP HB2 H(CC[5a]CH)
TRP HD1 H(C[5a]C[5a]N[5a])
TRP HE1 H(N[5a]C[5a,6a]C[5a])
TRP HE3 H(C[6a]C[5a,6a]C[6a])
TRP HZ2 H(C[6a]C[5a,6a]C[6a])
TRP HZ3 H(C[6a]C[6a]2)
TRP HH2 H(C[6a]C[6a]2)

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 1.486 0.0100 1.486 0.0100
TRP CA C SINGLE n 1.532 0.0129 1.532 0.0129
TRP CA CB SINGLE n 1.535 0.0100 1.535 0.0100
TRP C O DOUBLE n 1.251 0.0183 1.251 0.0183
TRP C OXT SINGLE n 1.251 0.0183 1.251 0.0183
TRP CB CG SINGLE n 1.506 0.0100 1.506 0.0100
TRP CG CD1 DOUBLE y 1.364 0.0100 1.364 0.0100
TRP CG CD2 SINGLE y 1.445 0.0100 1.445 0.0100
TRP CD1 NE1 SINGLE y 1.369 0.0100 1.369 0.0100
TRP CD2 CE2 DOUBLE y 1.412 0.0100 1.412 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 1.393 0.0100 1.393 0.0100
TRP CE3 CZ3 DOUBLE y 1.377 0.0100 1.377 0.0100
TRP CZ2 CH2 DOUBLE y 1.376 0.0101 1.376 0.0101
TRP CZ3 CH2 SINGLE y 1.394 0.0120 1.394 0.0120
TRP N H SINGLE n 1.018 0.0520 0.902 0.0102
TRP N H2 SINGLE n 1.018 0.0520 0.902 0.0102
TRP N H3 SINGLE n 1.018 0.0520 0.902 0.0102
TRP CA HA SINGLE n 1.092 0.0100 0.995 0.0200
TRP CB HB3 SINGLE n 1.092 0.0100 0.981 0.0100
TRP CB HB2 SINGLE n 1.092 0.0100 0.981 0.0100
TRP CD1 HD1 SINGLE n 1.085 0.0150 0.944 0.0195
TRP NE1 HE1 SINGLE n 1.013 0.0120 0.873 0.0200
TRP CE3 HE3 SINGLE n 1.085 0.0150 0.942 0.0199
TRP CZ2 HZ2 SINGLE n 1.085 0.0150 0.942 0.0181
TRP CZ3 HZ3 SINGLE n 1.085 0.0150 0.943 0.0167
TRP CH2 HH2 SINGLE n 1.085 0.0150 0.941 0.0176

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 109.786 3.00
TRP CA N H2 109.786 3.00
TRP CA N H3 109.786 3.00
TRP H N H2 109.032 3.00
TRP H N H3 109.032 3.00
TRP H2 N H3 109.032 3.00
TRP N CA C 109.790 1.50
TRP N CA CB 110.346 1.50
TRP N CA HA 108.404 1.50
TRP C CA CB 111.156 1.50
TRP C CA HA 108.682 1.50
TRP CB CA HA 108.429 1.50
TRP CA C O 117.155 2.01
TRP CA C OXT 117.155 2.01
TRP O C OXT 125.691 1.50
TRP CA CB CG 113.870 1.50
TRP CA CB HB3 108.522 1.50
TRP CA CB HB2 108.522 1.50
TRP CG CB HB3 108.877 1.50
TRP CG CB HB2 108.877 1.50
TRP HB3 CB HB2 107.959 3.00
TRP CB CG CD1 126.940 2.13
TRP CB CG CD2 126.837 1.66
TRP CD1 CG CD2 106.223 1.50
TRP CG CD1 NE1 110.303 1.50
TRP CG CD1 HD1 125.325 2.99
TRP NE1 CD1 HD1 124.372 1.81
TRP CG CD2 CE2 106.978 1.50
TRP CG CD2 CE3 134.327 1.50
TRP CE2 CD2 CE3 118.695 1.50
TRP CD1 NE1 CE2 109.057 1.50
TRP CD1 NE1 HE1 125.366 3.00
TRP CE2 NE1 HE1 125.577 3.00
TRP CD2 CE2 NE1 107.438 1.50
TRP CD2 CE2 CZ2 122.273 1.50
TRP NE1 CE2 CZ2 130.289 1.50
TRP CD2 CE3 CZ3 118.811 1.50
TRP CD2 CE3 HE3 120.479 1.50
TRP CZ3 CE3 HE3 120.709 1.50
TRP CE2 CZ2 CH2 117.418 1.50
TRP CE2 CZ2 HZ2 121.196 1.50
TRP CH2 CZ2 HZ2 121.386 1.50
TRP CE3 CZ3 CH2 121.228 1.50
TRP CE3 CZ3 HZ3 119.424 1.50
TRP CH2 CZ3 HZ3 119.348 1.50
TRP CZ2 CH2 CZ3 121.574 1.50
TRP CZ2 CH2 HH2 119.154 1.50
TRP CZ3 CH2 HH2 119.272 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 90.000 10.0 6
TRP CONST_1 CB CG CD1 NE1 0.000 0.0 1
TRP CONST_2 CG CD1 NE1 CE2 0.000 0.0 1
TRP CONST_3 NE1 CE2 CD2 CE3 0.000 0.0 1
TRP CONST_4 CE2 CD2 CE3 CZ3 0.000 0.0 1
TRP CONST_5 CD1 NE1 CE2 CD2 0.000 0.0 1
TRP CONST_6 CD2 CE3 CZ3 CH2 0.000 0.0 1
TRP CONST_7 CZ3 CH2 CZ2 CE2 0.000 0.0 1
TRP CONST_8 CE3 CZ3 CH2 CZ2 0.000 0.0 1
TRP sp3_sp3_1 C CA N H 180.000 10.0 3
TRP const_33 CE2 CD2 CG CD1 0.000 0.0 1
TRP const_17 CD2 CE2 CZ2 CH2 0.000 0.0 1
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 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 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 CB 0.020
TRP plan-2 CD1 0.020
TRP plan-2 CD2 0.020
TRP plan-2 CE2 0.020
TRP plan-2 CE3 0.020
TRP plan-2 CG 0.020
TRP plan-2 CZ2 0.020
TRP plan-2 HD1 0.020
TRP plan-2 HE1 0.020
TRP plan-2 NE1 0.020
TRP plan-3 C 0.020
TRP plan-3 CA 0.020
TRP plan-3 O 0.020
TRP plan-3 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 278 "dictionary generator"
TRP acedrg_database 12 "data source"
TRP rdkit 2019.09.1 "Chemoinformatics tool"
TRP refmac5 5.8.0419 "optimization tool"
