# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 19:06:57 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](Cc1ccccc1)[C@H](O)C(O)=O
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 01B  01B  '(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid'  peptide  27  14  .  2022-03-07  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_01B
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.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 01B  C1    C  CH1   0  -0.119   0.7060   0.0351  -0.0212
 01B  C2    C  CH1   0  -0.075   2.0848  -0.0987  -0.7185
 01B  N2    N  NH2   0  -0.782   0.6243  -0.5786   1.2864
 01B  O2    O  OH1   0  -0.654   2.4330  -1.4259  -0.9842
 01B  C3    C  C     0   0.494   3.1594   0.5786   0.1115
 01B  OXT   O  OH1   0  -0.586   3.0271   1.8957   0.1169
 01B  C6    C  CH2   0  -0.520  -0.3826  -0.5460  -0.9310
 01B  C7    C  CR6   0   0.164  -1.7645  -0.2222  -0.4426
 01B  C8    C  CR16  0  -0.310  -2.4829  -1.1192   0.3433
 01B  C9    C  CR16  0  -0.245  -3.7527  -0.8025   0.8081
 01B  C10   C  CR16  0  -0.275  -4.3247   0.4243   0.4963
 01B  C11   C  CR16  0  -0.241  -3.6184   1.3283  -0.2867
 01B  C12   C  CR16  0  -0.312  -2.3507   1.0037  -0.7514
 01B  O3    O  O     0  -0.435   4.0139  -0.0170   0.7184
 01B  H1    H  HCH1  0   0.255   0.5088   1.1049   0.0997
 01B  H2    H  HCH1  0   0.277   2.0274   0.4160  -1.6833
 01B  HN2   H  HNH2  0   0.340   0.8185  -1.5709   1.2429
 01B  HN2A  H  HNH2  0   0.356   1.2714  -0.1683   1.9468
 01B  HO2   H  HOH1  0   0.444   2.6956  -1.8558  -0.1627
 01B  HXT   H  HOH1  0   0.487   3.7027   2.3014   0.6816
 01B  H6    H  HCH2  0   0.251  -0.2472  -0.1486  -1.9401
 01B  H6A   H  HCH2  0   0.249  -0.2519  -1.6286  -1.0019
 01B  H8    H  HCR6  0   0.240  -2.0467  -2.0793   0.5916
 01B  H9    H  HCR6  0   0.251  -4.2958  -1.5146   1.4164
 01B  H10   H  HCR6  0   0.251  -5.3144   0.6717   0.8577
 01B  H11   H  HCR6  0   0.251  -4.0557   2.2859  -0.5400
 01B  H12   H  HCR6  0   0.244  -1.8092   1.7137  -1.3668

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.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 01B  N2   C1    single    1.447  0.020  1.447
 01B  C2   C1    single    1.551  0.020  1.551
 01B  C1   C6    single    1.533  0.020  1.533
 01B  C1   H1    single    0.970  0.020  1.090
 01B  O2   C2    single    1.398  0.020  1.398
 01B  C2   C3    single    1.517  0.020  1.517
 01B  C2   H2    single    0.970  0.020  1.090
 01B  N2   HN2   single    0.890  0.020  1.040
 01B  N2   HN2A  single    0.890  0.020  1.040
 01B  O2   HO2   single    0.850  0.020  0.980
 01B  C3   O3    double    1.205  0.020  1.205
 01B  C3   OXT   single    1.324  0.020  1.324
 01B  OXT  HXT   single    0.850  0.020  0.980
 01B  C6   C7    single    1.501  0.020  1.501
 01B  C6   H6    single    0.970  0.020  1.090
 01B  C6   H6A   single    0.970  0.020  1.090
 01B  C8   C7    aromatic  1.392  0.020  1.392
 01B  C7   C12   aromatic  1.393  0.020  1.393
 01B  C8   C9    aromatic  1.389  0.020  1.389
 01B  C8   H8    single    0.930  0.020  1.080
 01B  C9   C10   aromatic  1.389  0.020  1.389
 01B  C9   H9    single    0.930  0.020  1.080
 01B  C10  C11   aromatic  1.389  0.020  1.389
 01B  C10  H10   single    0.930  0.020  1.080
 01B  C12  C11   aromatic  1.389  0.020  1.389
 01B  C11  H11   single    0.930  0.020  1.080
 01B  C12  H12   single    0.930  0.020  1.080

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
 01B  H1    C1   C6   107.95  3.000
 01B  H1    C1   N2   107.74  3.000
 01B  C6    C1   N2   109.60  3.000
 01B  H1    C1   C2   107.10  3.000
 01B  C6    C1   C2   109.38  3.000
 01B  N2    C1   C2   114.83  3.000
 01B  H2    C2   C3   108.02  3.000
 01B  H2    C2   O2   106.98  3.000
 01B  C3    C2   O2   110.58  3.000
 01B  H2    C2   C1   108.00  3.000
 01B  C3    C2   C1   110.19  3.000
 01B  O2    C2   C1   112.88  3.000
 01B  HN2A  N2   HN2  107.64  3.000
 01B  HN2A  N2   C1   112.45  3.000
 01B  HN2   N2   C1   111.48  3.000
 01B  HO2   O2   C2   109.24  3.000
 01B  O3    C3   OXT  124.08  3.000
 01B  OXT   C3   C2   112.06  3.000
 01B  O3    C3   C2   123.84  3.000
 01B  HXT   OXT  C3   110.43  3.000
 01B  H6A   C6   H6   106.58  3.000
 01B  H6A   C6   C7   110.17  3.000
 01B  H6    C6   C7   109.64  3.000
 01B  H6A   C6   C1   109.22  3.000
 01B  H6    C6   C1   108.79  3.000
 01B  C7    C6   C1   112.27  3.000
 01B  C12   C7   C8   118.35  3.000
 01B  C12   C7   C6   120.33  3.000
 01B  C8    C7   C6   121.32  3.000
 01B  H8    C8   C9   119.58  3.000
 01B  H8    C8   C7   119.51  3.000
 01B  C9    C8   C7   120.91  3.000
 01B  H9    C9   C10  120.03  3.000
 01B  H9    C9   C8   119.78  3.000
 01B  C10   C9   C8   120.19  3.000
 01B  H10   C10  C11  120.30  3.000
 01B  H10   C10  C9   120.23  3.000
 01B  C11   C10  C9   119.47  3.000
 01B  H11   C11  C12  119.81  3.000
 01B  H11   C11  C10  120.14  3.000
 01B  C12   C11  C10  120.05  3.000
 01B  H12   C12  C11  119.52  3.000
 01B  H12   C12  C7   119.45  3.000
 01B  C11   C12  C7   121.03  3.000

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
 01B  CONST_01  C10  C9   C8   C7     0.00   0.0  0
 01B  CONST_02  C10  C11  C12  C7     0.00   0.0  0
 01B  CONST_03  C11  C12  C7   C8     0.00   0.0  0
 01B  CONST_04  C11  C10  C9   C8     0.00   0.0  0
 01B  CONST_05  C12  C7   C8   C9     0.00   0.0  0
 01B  CONST_06  C12  C11  C10  C9     0.00   0.0  0
 01B  CONST_07  C9   C8   C7   C6   180.00   0.0  0
 01B  CONST_08  C11  C12  C7   C6   180.00   0.0  0
 01B  CONST_09  H9   C9   C8   C7   180.00   0.0  0
 01B  CONST_10  H11  C11  C12  C7   180.00   0.0  0
 01B  CONST_11  H12  C12  C7   C8   180.00   0.0  0
 01B  CONST_12  H10  C10  C9   C8   180.00   0.0  0
 01B  CONST_13  H8   C8   C9   C10  180.00   0.0  0
 01B  CONST_14  HXT  OXT  C3   C2   180.00   0.0  0
 01B  Var_01    C8   C7   C6   C1   -95.71  30.0  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
 01B  chir_01  C1  N2  C2  C6  negativ
 01B  chir_02  C2  O2  C1  C3  negativ

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
 01B  plan-1  C6   0.020
 01B  plan-1  C7   0.020
 01B  plan-1  C8   0.020
 01B  plan-1  C9   0.020
 01B  plan-1  C10  0.020
 01B  plan-1  C11  0.020
 01B  plan-1  C12  0.020
 01B  plan-1  H8   0.020
 01B  plan-1  H9   0.020
 01B  plan-1  H10  0.020
 01B  plan-1  H11  0.020
 01B  plan-1  H12  0.020
 01B  plan-2  C2   0.020
 01B  plan-2  C3   0.020
 01B  plan-2  OXT  0.020
 01B  plan-2  O3   0.020
 01B  plan-2  HXT  0.020

