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
PHE PHE PHENYLALANINE peptide 23 12 .

data_comp_PHE
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
PHE N N NT3 1 3.215 22.308 6.140
PHE CA C CH1 0 4.240 21.287 5.785
PHE C C C 0 5.492 21.998 5.258
PHE O O O 0 5.348 22.751 4.269
PHE CB C CH2 0 3.652 20.304 4.767
PHE CG C CR6 0 4.548 19.121 4.423
PHE CD1 C CR16 0 4.526 17.959 5.195
PHE CD2 C CR16 0 5.408 19.169 3.325
PHE CE1 C CR16 0 5.344 16.878 4.879
PHE CE2 C CR16 0 6.225 18.087 3.012
PHE CZ C CR16 0 6.192 16.943 3.789
PHE OXT O OC -1 6.569 21.775 5.853
PHE H H H 0 2.984 22.781 5.407
PHE H2 H H 0 3.541 22.872 6.764
PHE H3 H H 0 2.480 21.902 6.470
PHE HA H H 0 4.482 20.785 6.608
PHE HB3 H H 0 3.450 20.797 3.941
PHE HB2 H H 0 2.802 19.961 5.122
PHE HD1 H H 0 3.950 17.907 5.941
PHE HD2 H H 0 5.437 19.946 2.791
PHE HE1 H H 0 5.320 16.099 5.411
PHE HE2 H H 0 6.803 18.134 2.267
PHE HZ H H 0 6.746 16.210 3.575

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
PHE N n/a CA START
PHE H N . .
PHE H2 N . .
PHE H3 N . .
PHE CA N C .
PHE HA CA . .
PHE CB CA CG .
PHE HB3 CB . .
PHE HB2 CB . .
PHE CG CB CD1 .
PHE CD1 CG CE1 .
PHE HD1 CD1 . .
PHE CE1 CD1 CZ .
PHE HE1 CE1 . .
PHE CZ CE1 CE2 .
PHE HZ CZ . .
PHE CE2 CZ CD2 .
PHE HE2 CE2 . .
PHE CD2 CE2 HD2 .
PHE HD2 CD2 . .
PHE C CA . END
PHE O C . .
PHE OXT C . .
PHE CD2 CG . ADD

loop_
_chem_comp_acedrg.comp_id
_chem_comp_acedrg.atom_id
_chem_comp_acedrg.atom_type
PHE N N(CCCH)(H)3
PHE CA C(CC[6a]HH)(NH3)(COO)(H)
PHE C C(CCHN)(O)2
PHE O O(CCO)
PHE CB C(C[6a]C[6a]2)(CCHN)(H)2
PHE CG C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}
PHE CD1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}
PHE CD2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}
PHE CE1 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>}
PHE CE2 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>}
PHE CZ C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>}
PHE OXT O(CCO)
PHE H H(NCHH)
PHE H2 H(NCHH)
PHE H3 H(NCHH)
PHE HA H(CCCN)
PHE HB3 H(CC[6a]CH)
PHE HB2 H(CC[6a]CH)
PHE HD1 H(C[6a]C[6a]2)
PHE HD2 H(C[6a]C[6a]2)
PHE HE1 H(C[6a]C[6a]2)
PHE HE2 H(C[6a]C[6a]2)
PHE HZ 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
PHE N CA SINGLE n 1.489 0.0100 1.489 0.0100
PHE CA C SINGLE n 1.531 0.0171 1.531 0.0171
PHE CA CB SINGLE n 1.532 0.0100 1.532 0.0100
PHE C O DOUBLE n 1.251 0.0183 1.251 0.0183
PHE C OXT SINGLE n 1.251 0.0183 1.251 0.0183
PHE CB CG SINGLE n 1.523 0.0100 1.523 0.0100
PHE CG CD1 DOUBLE y 1.390 0.0116 1.390 0.0116
PHE CG CD2 SINGLE y 1.390 0.0116 1.390 0.0116
PHE CD1 CE1 SINGLE y 1.386 0.0131 1.386 0.0131
PHE CD2 CE2 DOUBLE y 1.386 0.0131 1.386 0.0131
PHE CE1 CZ DOUBLE y 1.376 0.0151 1.376 0.0151
PHE CE2 CZ SINGLE y 1.376 0.0151 1.376 0.0151
PHE N H SINGLE n 1.018 0.0520 0.902 0.0102
PHE N H2 SINGLE n 1.018 0.0520 0.902 0.0102
PHE N H3 SINGLE n 1.018 0.0520 0.902 0.0102
PHE CA HA SINGLE n 1.092 0.0100 0.994 0.0200
PHE CB HB3 SINGLE n 1.092 0.0100 0.983 0.0163
PHE CB HB2 SINGLE n 1.092 0.0100 0.983 0.0163
PHE CD1 HD1 SINGLE n 1.085 0.0150 0.944 0.0143
PHE CD2 HD2 SINGLE n 1.085 0.0150 0.944 0.0143
PHE CE1 HE1 SINGLE n 1.085 0.0150 0.944 0.0180
PHE CE2 HE2 SINGLE n 1.085 0.0150 0.944 0.0180
PHE CZ HZ SINGLE n 1.085 0.0150 0.944 0.0170

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
PHE CA N H 109.791 3.00
PHE CA N H2 109.791 3.00
PHE CA N H3 109.791 3.00
PHE H N H2 109.032 3.00
PHE H N H3 109.032 3.00
PHE H2 N H3 109.032 3.00
PHE N CA C 109.085 1.50
PHE N CA CB 109.965 3.00
PHE N CA HA 108.547 1.50
PHE C CA CB 111.980 3.00
PHE C CA HA 108.746 1.50
PHE CB CA HA 108.686 1.50
PHE CA C O 117.219 3.00
PHE CA C OXT 117.219 3.00
PHE O C OXT 125.562 1.50
PHE CA CB CG 114.693 2.05
PHE CA CB HB3 108.494 1.50
PHE CA CB HB2 108.494 1.50
PHE CG CB HB3 108.859 1.50
PHE CG CB HB2 108.859 1.50
PHE HB3 CB HB2 107.843 2.16
PHE CB CG CD1 120.965 1.50
PHE CB CG CD2 120.965 1.50
PHE CD1 CG CD2 118.071 1.50
PHE CG CD1 CE1 120.673 1.50
PHE CG CD1 HD1 119.564 1.50
PHE CE1 CD1 HD1 119.763 1.50
PHE CG CD2 CE2 120.673 1.50
PHE CG CD2 HD2 119.564 1.50
PHE CE2 CD2 HD2 119.763 1.50
PHE CD1 CE1 CZ 120.297 1.50
PHE CD1 CE1 HE1 119.796 1.50
PHE CZ CE1 HE1 119.907 1.50
PHE CD2 CE2 CZ 120.297 1.50
PHE CD2 CE2 HE2 119.796 1.50
PHE CZ CE2 HE2 119.907 1.50
PHE CE1 CZ CE2 119.995 1.50
PHE CE1 CZ HZ 120.000 1.50
PHE CE2 CZ HZ 120.000 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
PHE chi1 N CA CB CG -60.000 10.0 3
PHE chi2 CA CB CG CD1 90.000 10.0 6
PHE CONST_1 CB CG CD1 CE1 0.000 0.0 1
PHE CONST_2 CG CD1 CE1 CZ 0.000 0.0 1
PHE CONST_3 CZ CE2 CD2 CG 0.000 0.0 1
PHE CONST_4 CD1 CE1 CZ CE2 0.000 0.0 1
PHE CONST_5 CE1 CZ CE2 CD2 0.000 0.0 1
PHE sp3_sp3_1 C CA N H 180.000 10.0 3
PHE const_21 CE2 CD2 CG CD1 0.000 0.0 1
PHE 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
PHE 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
PHE plan-1 CB 0.020
PHE plan-1 CD1 0.020
PHE plan-1 CD2 0.020
PHE plan-1 CE1 0.020
PHE plan-1 CE2 0.020
PHE plan-1 CG 0.020
PHE plan-1 CZ 0.020
PHE plan-1 HD1 0.020
PHE plan-1 HD2 0.020
PHE plan-1 HE1 0.020
PHE plan-1 HE2 0.020
PHE plan-1 HZ 0.020
PHE plan-2 C 0.020
PHE plan-2 CA 0.020
PHE plan-2 O 0.020
PHE 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
PHE SMILES ACDLabs 10.04 O=C(O)C(N)Cc1ccccc1
PHE SMILES_CANONICAL CACTVS 3.341 N[C@@H](Cc1ccccc1)C(O)=O
PHE SMILES CACTVS 3.341 N[CH](Cc1ccccc1)C(O)=O
PHE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H](C(=O)O)N
PHE SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(C(=O)O)N
PHE InChI InChI 1.03 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
PHE InChIKey InChI 1.03 COLNVLDHVKWLRT-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
PHE acedrg 278 "dictionary generator"
PHE acedrg_database 12 "data source"
PHE rdkit 2019.09.1 "Chemoinformatics tool"
PHE refmac5 5.8.0419 "optimization tool"
