# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 10:18:31 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(O)c(Br)c2)/C(=O)N1CC(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
 B2C  B2C  '{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid'  L-peptide  39  24  .  2022-07-24  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B2C
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
 B2C  CB1  C   CH1    0   0.024   4.0433   2.3654   0.9041
 B2C  CB2  C   C1     0  -0.400  -0.3584  -1.0007   0.4661
 B2C  CG1  C   CH3    0  -0.700   5.0064   3.5035   0.6053
 B2C  OG1  O   OH1    0  -0.657   2.9145   2.8043   1.6231
 B2C  CG2  C   CR6    0   0.142  -1.5550  -0.2925   0.0601
 B2C  CD1  C   CR16   0  -0.275  -2.7876  -0.9089   0.2892
 B2C  CD2  C   CR16   0  -0.298  -1.5584   0.9733  -0.5462
 B2C  CE1  C   CR6    0  -0.228  -3.9728  -0.2927  -0.0702
 B2C  CE2  C   CR16   0  -0.315  -2.7402   1.5823  -0.9035
 B2C  CZ   C   CR6    0   0.399  -3.9750   0.9673  -0.6749
 B2C  OH   O   OH1    0  -0.602  -5.0681   1.6339  -1.0520
 B2C  BR   BR  BR     0  -0.025  -5.6095  -1.1741   0.2657
 B2C  C1   C   CR5    0   0.590   2.7163   0.4925  -0.0175
 B2C  C2   C   CR5    0   0.527   2.0580  -1.4476   0.8440
 B2C  C3   C   C      0   0.421   4.9637  -1.6869  -0.7349
 B2C  CA1  C   CH1    0  -0.249   3.6419   1.6050  -0.3898
 B2C  CA2  C   CR5    0   0.099   0.9278  -0.6184   0.3609
 B2C  N1   N   NH2    0  -0.788   3.0232   2.4025  -1.4261
 B2C  N2   N   N      0  -0.493   1.4384   0.5566  -0.1688
 B2C  N3   N   NR5    0  -0.541   3.1551  -0.6462   0.6236
 B2C  O2   O   O      0  -0.451   2.0672  -2.5637   1.3228
 B2C  O3   O   O      0  -0.586   4.1580  -1.5858  -1.6738
 B2C  H1   H   HCH1   0   0.238   4.5523   1.6574   1.5651
 B2C  H2   H   H      0   0.266  -0.5216  -1.9717   0.9231
 B2C  H3   H   HCH3   0   0.250   5.3575   3.9556   1.5327
 B2C  H4   H   HCH3   0   0.236   5.8788   3.1485   0.0551
 B2C  H5   H   HCH3   0   0.224   4.5336   4.2892   0.0126
 B2C  H6   H   HOH1   0   0.439   2.4677   3.4873   1.1115
 B2C  H8   H   HCR6   0   0.284  -2.8120  -1.8852   0.7573
 B2C  H9   H   HCR6   0   0.286  -0.6222   1.4784  -0.7352
 B2C  H10  H   HCR6   0   0.281  -2.7293   2.5582  -1.3726
 B2C  H12  H   HCH1   0   0.269   4.5623   1.1781  -0.7998
 B2C  H13  H   HCH2   0   0.277   4.5655  -1.9351   1.3887
 B2C  H14  H   HCH2   0   0.270   5.1888  -0.3608   0.9758
 B2C  H15  H   HNH2   0   0.348   2.1280   2.7646  -1.1240
 B2C  H16  H   HNH2   0   0.360   3.6086   3.1913  -1.6655
 B2C  O1   O   OC    -1  -0.608   6.1107  -2.1668  -0.7470
 B2C  H7   H   HOH1   0   0.479  -5.8803   1.1400  -0.8826
 B2C  CA3  C   CH2    0  -0.490   4.5072  -1.1441   0.6405

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
 B2C  O3   C3   deloc     1.241  0.020  1.241
 B2C  O2   C2   double    1.215  0.020  1.215
 B2C  CA3  C3   single    1.547  0.020  1.547
 B2C  CA3  N3   single    1.441  0.020  1.441
 B2C  C2   N3   single    1.376  0.020  1.376
 B2C  C2   CA2  single    1.483  0.020  1.483
 B2C  N3   C1   single    1.378  0.020  1.378
 B2C  N1   CA1  single    1.447  0.020  1.447
 B2C  CA2  CB2  double    1.346  0.020  1.346
 B2C  CA2  N2   single    1.386  0.020  1.386
 B2C  CB2  CG2  single    1.449  0.020  1.449
 B2C  C1   CA1  single    1.494  0.020  1.494
 B2C  C1   N2   double    1.288  0.020  1.288
 B2C  CD2  CG2  aromatic  1.403  0.020  1.403
 B2C  CD2  CE2  aromatic  1.377  0.020  1.377
 B2C  CA1  CB1  single    1.554  0.020  1.554
 B2C  CG2  CD1  aromatic  1.397  0.020  1.397
 B2C  CE2  CZ   aromatic  1.398  0.020  1.398
 B2C  CD1  CE1  aromatic  1.383  0.020  1.383
 B2C  CB1  OG1  single    1.408  0.020  1.408
 B2C  CB1  CG1  single    1.521  0.020  1.521
 B2C  CZ   CE1  aromatic  1.398  0.020  1.398
 B2C  CZ   OH   single    1.335  0.020  1.335
 B2C  CE1  BR   single    1.889  0.020  1.889
 B2C  CB1  H1   single    0.970  0.020  1.090
 B2C  CB2  H2   single    0.930  0.020  1.080
 B2C  CG1  H3   single    0.970  0.020  1.090
 B2C  CG1  H4   single    0.970  0.020  1.090
 B2C  CG1  H5   single    0.970  0.020  1.090
 B2C  OG1  H6   single    0.850  0.020  0.980
 B2C  CD1  H8   single    0.930  0.020  1.080
 B2C  CD2  H9   single    0.930  0.020  1.080
 B2C  CE2  H10  single    0.930  0.020  1.080
 B2C  CA1  H12  single    0.970  0.020  1.090
 B2C  CA3  H13  single    0.970  0.020  1.090
 B2C  CA3  H14  single    0.970  0.020  1.090
 B2C  N1   H15  single    0.890  0.020  1.040
 B2C  N1   H16  single    0.890  0.020  1.040
 B2C  C3   O1   deloc     1.243  0.020  1.243
 B2C  OH   H7   single    0.850  0.020  0.980

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
 B2C  H1   CB1  CA1  107.85  3.000
 B2C  H1   CB1  OG1  105.43  3.000
 B2C  CA1  CB1  OG1  111.75  3.000
 B2C  H1   CB1  CG1  107.96  3.000
 B2C  OG1  CB1  CG1  112.01  3.000
 B2C  CA1  CB1  CG1  111.49  3.000
 B2C  H2   CB2  CA2  115.52  3.000
 B2C  H2   CB2  CG2  115.54  3.000
 B2C  CA2  CB2  CG2  128.95  3.000
 B2C  H5   CG1  H4   107.86  3.000
 B2C  H5   CG1  H3   107.63  3.000
 B2C  H4   CG1  H3   107.86  3.000
 B2C  H5   CG1  CB1  111.77  3.000
 B2C  H4   CG1  CB1  111.23  3.000
 B2C  H3   CG1  CB1  110.32  3.000
 B2C  H6   OG1  CB1  108.76  3.000
 B2C  CD2  CG2  CD1  117.82  3.000
 B2C  CD1  CG2  CB2  117.85  3.000
 B2C  CD2  CG2  CB2  124.33  3.000
 B2C  H8   CD1  CE1  119.64  3.000
 B2C  H8   CD1  CG2  119.24  3.000
 B2C  CE1  CD1  CG2  121.12  3.000
 B2C  H9   CD2  CE2  119.44  3.000
 B2C  H9   CD2  CG2  119.68  3.000
 B2C  CE2  CD2  CG2  120.88  3.000
 B2C  BR   CE1  CZ   119.75  3.000
 B2C  BR   CE1  CD1  119.23  3.000
 B2C  CZ   CE1  CD1  121.02  3.000
 B2C  H10  CE2  CZ   118.44  3.000
 B2C  H10  CE2  CD2  120.16  3.000
 B2C  CZ   CE2  CD2  121.40  3.000
 B2C  OH   CZ   CE2  117.22  3.000
 B2C  OH   CZ   CE1  125.01  3.000
 B2C  CE2  CZ   CE1  117.77  3.000
 B2C  H7   OH   CZ   112.57  3.000
 B2C  N3   C1   N2   114.30  3.000
 B2C  N2   C1   CA1  123.23  3.000
 B2C  N3   C1   CA1  122.25  3.000
 B2C  O2   C2   N3   126.31  3.000
 B2C  N3   C2   CA2  103.29  3.000
 B2C  O2   C2   CA2  130.41  3.000
 B2C  O1   C3   O3   128.52  3.000
 B2C  O1   C3   CA3  114.60  3.000
 B2C  O3   C3   CA3  116.88  3.000
 B2C  H12  CA1  N1   107.84  3.000
 B2C  H12  CA1  C1   108.90  3.000
 B2C  N1   CA1  C1   108.91  3.000
 B2C  H12  CA1  CB1  106.60  3.000
 B2C  C1   CA1  CB1  108.48  3.000
 B2C  N1   CA1  CB1  115.93  3.000
 B2C  N2   CA2  C2   108.53  3.000
 B2C  N2   CA2  CB2  128.51  3.000
 B2C  C2   CA2  CB2  122.96  3.000
 B2C  H16  N1   H15  107.69  3.000
 B2C  H16  N1   CA1  110.62  3.000
 B2C  H15  N1   CA1  111.21  3.000
 B2C  CA2  N2   C1   106.16  3.000
 B2C  CA3  N3   C2   123.01  3.000
 B2C  C2   N3   C1   107.56  3.000
 B2C  CA3  N3   C1   126.13  3.000
 B2C  H14  CA3  H13  106.05  3.000
 B2C  H14  CA3  N3   109.98  3.000
 B2C  H13  CA3  N3   107.99  3.000
 B2C  H14  CA3  C3   109.92  3.000
 B2C  H13  CA3  C3   109.85  3.000
 B2C  N3   CA3  C3   112.81  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
 B2C  CONST_01  CZ   CE2  CD2  CG2     0.00   0.0  0
 B2C  CONST_02  CZ   CE1  CD1  CG2     0.00   0.0  0
 B2C  CONST_03  CE2  CD2  CG2  CD1     0.00   0.0  0
 B2C  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 B2C  CONST_05  CE1  CD1  CG2  CD2     0.00   0.0  0
 B2C  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 B2C  CONST_07  CA2  C2   N3   C1      0.00   0.0  0
 B2C  CONST_08  C2   CA2  N2   C1      0.00   0.0  0
 B2C  CONST_09  N2   C1   N3   C2      0.00   0.0  0
 B2C  CONST_10  N3   C1   N2   CA2     0.00   0.0  0
 B2C  CONST_11  N3   C2   CA2  N2      0.00   0.0  0
 B2C  CONST_12  CE2  CD2  CG2  CB2   180.00   0.0  0
 B2C  CONST_13  CE1  CD1  CG2  CB2   180.00   0.0  0
 B2C  CONST_14  BR   CE1  CD1  CG2   180.00   0.0  0
 B2C  CONST_15  OH   CZ   CE1  CD1   180.00   0.0  0
 B2C  CONST_16  OH   CZ   CE2  CD2   180.00   0.0  0
 B2C  CONST_17  BR   CE1  CZ   CE2   180.00   0.0  0
 B2C  CONST_18  O2   C2   N3   C1    180.00   0.0  0
 B2C  CONST_19  CA1  C1   N3   C2    180.00   0.0  0
 B2C  CONST_20  CA2  N2   C1   CA1   180.00   0.0  0
 B2C  CONST_23  H10  CE2  CD2  CG2   180.00   0.0  0
 B2C  CONST_24  H9   CD2  CG2  CD1   180.00   0.0  0
 B2C  CONST_25  H8   CD1  CG2  CD2   180.00   0.0  0
 B2C  Var_01    C2   CA2  CB2  CG2   179.02  30.0  2
 B2C  Var_02    CA2  CB2  CG2  CD1  -179.59  30.0  2
 B2C  Var_03    C3   CA3  N3   C1    -69.70  30.0  1
 B2C  Var_04    O3   C3   CA3  N3      2.65  30.0  3

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
 B2C  chir_01  CB1  CA1  OG1  CG1  positiv
 B2C  chir_02  CA1  N1   CB1  C1   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
 B2C  plan-1  CB2  0.020
 B2C  plan-1  C1   0.020
 B2C  plan-1  C2   0.020
 B2C  plan-1  CA1  0.020
 B2C  plan-1  CA2  0.020
 B2C  plan-1  N2   0.020
 B2C  plan-1  N3   0.020
 B2C  plan-1  O2   0.020
 B2C  plan-1  CA3  0.020
 B2C  plan-2  CB2  0.020
 B2C  plan-2  CG2  0.020
 B2C  plan-2  CD1  0.020
 B2C  plan-2  CD2  0.020
 B2C  plan-2  CE1  0.020
 B2C  plan-2  CE2  0.020
 B2C  plan-2  CZ   0.020
 B2C  plan-2  OH   0.020
 B2C  plan-2  BR   0.020
 B2C  plan-2  H8   0.020
 B2C  plan-2  H9   0.020
 B2C  plan-2  H10  0.020
 B2C  plan-3  C3   0.020
 B2C  plan-3  O3   0.020
 B2C  plan-3  O1   0.020
 B2C  plan-3  CA3  0.020

