# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:40:23 2022
#   Inital geometry file: a 77 line input string
#   Ligand name: S-{(3R)-5-[(S)-amino(carboxy)methyl]-2,3-dihydroisoxazol-3-yl}-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CS[C@H]1NOC(=C1)[C@H](N)C(O)=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
 143  143  S-{(3R)-5-[(S)-amino(carboxy)methyl]-2,3-dihydroisoxazol-3-yl}-L-cysteine  L-peptide  28  17  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_143
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
 143  N    N  NH2    0  -0.808  86.1280  33.4719  26.2212
 143  CA   C  CH1    0  -0.170  87.1203  32.4476  25.8850
 143  CB   C  CH2    0  -0.560  86.4813  31.4523  24.9341
 143  SG   S  S2     0  -0.031  87.6032  30.1097  24.4467
 143  C    C  C      0   0.413  88.3470  33.1642  25.2659
 143  O    O  O      0  -0.613  89.1470  33.6549  26.0890
 143  CI   C  CH1    0  -0.331  89.6024  28.3517  28.4373
 143  NI   N  NH2    0  -0.774  90.8976  28.9102  28.0892
 143  CJ   C  C      0   0.404  89.7009  26.9136  29.0290
 143  OJ1  O  OC    -1  -0.601  88.6039  26.4086  29.3332
 143  OJ2  O  O      0  -0.582  90.8302  26.4116  29.1385
 143  CF   C  CR5    0   0.473  88.6310  28.3532  27.2995
 143  OF   O  O      0  -0.410  88.9476  27.5279  26.2609
 143  NX   N  NR15   0  -0.344  87.8884  27.6001  25.3160
 143  CD   C  CR15   0  -0.246  87.1238  28.7966  25.6538
 143  CE   C  CR15   0  -0.450  87.5515  29.0877  27.0521
 143  OXT  O  OC    -1  -0.597  88.4151  33.2252  24.0238
 143  H    H  HNH2   0   0.337  86.5638  34.1648  26.8179
 143  H2   H  HNH2   0   0.337  85.3977  33.0549  26.7867
 143  HA   H  HCH1   0   0.189  87.4660  31.9037  26.7752
 143  HB2  H  HCH2   0   0.254  85.5860  31.0013  25.3730
 143  HB3  H  HCH2   0   0.258  86.1719  31.9592  24.0205
 143  HI   H  HCH1   0   0.248  89.1586  28.9862  29.2116
 143  HI1  H  HNH2   0   0.338  90.7767  29.7995  27.6197
 143  HI2  H  HNH2   0   0.335  91.3774  28.2989  27.4419
 143  HX   H  HNR5   0   0.379  87.3118  26.7888  25.5296
 143  HD   H  HCR5   0   0.290  86.0573  28.6027  25.5249
 143  HE   H  HCR5   0   0.261  87.1168  29.8293  27.7015

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
 143  N   CA   single  1.458  0.019  1.458
 143  N   H    single  0.860  0.020  0.860
 143  N   H2   single  0.890  0.020  1.040
 143  CA  CB   single  1.530  0.020  1.530
 143  CA  C    single  1.525  0.021  1.525
 143  CA  HA   single  0.970  0.020  0.970
 143  CB  SG   single  1.816  0.020  1.816
 143  CB  HB2  single  0.970  0.020  1.090
 143  CB  HB3  single  0.970  0.020  1.090
 143  SG  CD   single  1.847  0.020  1.847
 143  C   O    deloc   1.231  0.020  1.231
 143  C   OXT  deloc   1.245  0.020  1.245
 143  CI  NI   single  1.453  0.020  1.453
 143  CI  CJ   single  1.558  0.020  1.558
 143  CI  CF   single  1.496  0.020  1.496
 143  CI  HI   single  0.970  0.020  1.090
 143  NI  HI1  single  0.890  0.020  1.040
 143  NI  HI2  single  0.890  0.020  1.040
 143  CJ  OJ1  deloc   1.245  0.020  1.245
 143  CJ  OJ2  deloc   1.241  0.020  1.241
 143  CF  OF   single  1.364  0.020  1.364
 143  CF  CE   double  1.329  0.020  1.329
 143  OF  NX   single  1.421  0.020  1.421
 143  NX  CD   single  1.460  0.020  1.460
 143  NX  HX   single  0.890  0.020  1.040
 143  CD  CE   single  1.491  0.020  1.491
 143  CD  HD   single  0.970  0.020  1.090
 143  CE  HE   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
 143  H2   N   H    105.24  3.000
 143  H2   N   CA   109.17  3.000
 143  H    N   CA   114.00  3.000
 143  HA   CA  C    109.00  3.000
 143  HA   CA  CB   109.00  3.000
 143  C    CA  CB   110.10  1.900
 143  HA   CA  N    110.00  3.000
 143  C    CA  N    111.00  2.800
 143  CB   CA  N    110.50  1.700
 143  HB3  CB  HB2  107.20  3.000
 143  HB3  CB  SG   107.11  3.000
 143  HB2  CB  SG   107.96  3.000
 143  HB3  CB  CA   109.86  3.000
 143  HB2  CB  CA   111.31  3.000
 143  SG   CB  CA   113.13  3.000
 143  CD   SG  CB   100.94  3.000
 143  OXT  C   O    127.11  3.000
 143  OXT  C   CA   117.67  3.000
 143  O    C   CA   120.80  1.700
 143  HI   CI  CF   105.90  3.000
 143  HI   CI  CJ   106.97  3.000
 143  CF   CI  CJ   109.31  3.000
 143  HI   CI  NI   107.94  3.000
 143  CF   CI  NI   113.35  3.000
 143  CJ   CI  NI   112.92  3.000
 143  HI2  NI  HI1  106.89  3.000
 143  HI2  NI  CI   110.11  3.000
 143  HI1  NI  CI   110.01  3.000
 143  OJ2  CJ  OJ1  128.03  3.000
 143  OJ2  CJ  CI   117.68  3.000
 143  OJ1  CJ  CI   114.29  3.000
 143  CE   CF  OF   112.42  3.000
 143  CE   CF  CI   132.03  3.000
 143  OF   CF  CI   115.33  3.000
 143  NX   OF  CF   107.61  3.000
 143  HX   NX  CD   107.94  3.000
 143  HX   NX  OF   104.01  3.000
 143  CD   NX  OF   106.16  3.000
 143  HD   CD  CE   115.19  3.000
 143  HD   CD  NX   109.81  3.000
 143  CE   CD  NX   103.11  3.000
 143  HD   CD  SG   107.62  3.000
 143  CE   CD  SG   113.56  3.000
 143  NX   CD  SG   107.19  3.000
 143  HE   CE  CD   125.73  3.000
 143  HE   CE  CF   126.58  3.000
 143  CD   CE  CF   107.44  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
 143  Var_01  CD   NX  OF  CF   16.44  30.0  1
 143  Var_02  CD   CE  CF  OF   -3.80  30.0  1
 143  Var_03  CE   CF  OF  NX   -7.99  30.0  1
 143  Var_04  HB2  CB  SG  CD  -27.82  30.0  1

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
 143  chir_01  CA  N   CB  C   negativ
 143  chir_02  CI  NI  CJ  CF  positiv
 143  chir_03  CD  SG  NX  CE  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
 143  plan-1  CA   0.020
 143  plan-1  C    0.020
 143  plan-1  O    0.020
 143  plan-1  OXT  0.020
 143  plan-2  CI   0.020
 143  plan-2  CJ   0.020
 143  plan-2  OJ1  0.020
 143  plan-2  OJ2  0.020

