# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 11:24:56 2022
#   Inital geometry file: a 97 line input string
#   Ligand name: N-(benzylcarbamothioyl)-L-histidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](Cc1c[nH]cn1)NC(=S)NCc2ccccc2
#
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
 95I  95I  "N-(benzylcarbamothioyl)-L-histidine"
  ligand  36  21  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_95I
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
 95I  C10  C  CR16   0  -0.287  -1.4187  22.7711  -26.3622
 95I  C13  C  C      0   0.422   3.1123  24.2996  -21.5444
 95I  C17  C  CR5    0   0.128   3.2095  21.1162  -21.7713
 95I  C20  C  CR15   0   0.079   4.2014  19.2940  -21.2443
 95I  C02  C  C      0   0.432  -0.1076  23.8800  -23.2692
 95I  C04  C  CH2    0  -0.357  -1.9526  24.6423  -24.7508
 95I  C05  C  CR6    0   0.116  -2.0261  24.0012  -26.1159
 95I  C06  C  CR16   0  -0.310  -2.7175  24.6260  -27.1484
 95I  C07  C  CR16   0  -0.240  -2.8049  24.0378  -28.4048
 95I  C08  C  CR16   0  -0.267  -2.1938  22.8154  -28.6426
 95I  C09  C  CR16   0  -0.239  -1.5015  22.1833  -27.6159
 95I  C12  C  CH1    0  -0.174   1.9724  23.3515  -22.0054
 95I  C16  C  CH2    0  -0.498   2.5131  22.0821  -22.6732
 95I  C18  C  CR15   0  -0.118   3.4660  21.1866  -20.4290
 95I  N03  N  NH1    0  -0.613  -0.6149  24.6910  -24.2156
 95I  N11  N  NH1    0  -0.623   1.1705  24.0956  -22.9598
 95I  N19  N  NR15   0  -0.570   4.0957  20.0153  -20.1139
 95I  N21  N  N      0  -0.465   3.6775  19.9241  -22.2641
 95I  S01  S  S1     0  -0.463  -1.0364  22.6856  -22.5073
 95I  H1   H  HCR6   0   0.245  -0.8826  22.2660  -25.5673
 95I  H2   H  HCR5   0   0.271   4.6674  18.3206  -21.2697
 95I  H3   H  HCH2   0   0.267  -2.3422  25.6606  -24.8017
 95I  H4   H  HCH2   0   0.263  -2.5738  24.0944  -24.0417
 95I  H5   H  HCR6   0   0.249  -3.1900  25.5854  -26.9716
 95I  H6   H  HCR6   0   0.252  -3.3440  24.5402  -29.1978
 95I  H7   H  HCR6   0   0.252  -2.2542  22.3568  -29.6212
 95I  H8   H  HCR6   0   0.252  -1.0243  21.2279  -27.7935
 95I  H9   H  HCH1   0   0.230   1.3369  23.0782  -21.1624
 95I  H10  H  HCH2   0   0.230   3.1817  22.3745  -23.4893
 95I  H11  H  HCH2   0   0.239   1.6694  21.5670  -23.1423
 95I  H12  H  HCR5   0   0.276   3.2733  21.9555  -19.7021
 95I  H13  H  HNH1   0   0.398   0.0071  25.3594  -24.6474
 95I  H14  H  HNH1   0   0.385   1.6986  24.7893  -23.4751
 95I  H15  H  HNR5   0   0.414   4.4307  19.7476  -19.2024
 95I  O14  O  O      0  -0.597   3.6790  24.9254  -22.4633
 95I  O15  O  OC    -1  -0.579   3.3600  24.3498  -20.3282

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
 95I  C07  C08  aromatic  1.387  0.020  1.387
 95I  C07  C06  aromatic  1.390  0.020  1.390
 95I  C08  C09  aromatic  1.390  0.020  1.390
 95I  C06  C05  aromatic  1.391  0.020  1.391
 95I  C09  C10  aromatic  1.387  0.020  1.387
 95I  C05  C10  aromatic  1.394  0.020  1.394
 95I  C05  C04  single    1.510  0.020  1.510
 95I  C04  N03  single    1.442  0.020  1.442
 95I  N03  C02  single    1.346  0.020  1.346
 95I  C02  N11  single    1.333  0.020  1.333
 95I  C02  S01  double    1.694  0.020  1.694
 95I  N11  C12  single    1.452  0.020  1.452
 95I  C16  C17  single    1.494  0.020  1.494
 95I  C16  C12  single    1.533  0.020  1.533
 95I  N21  C17  aromatic  1.372  0.020  1.372
 95I  N21  C20  aromatic  1.308  0.020  1.308
 95I  C17  C18  aromatic  1.368  0.020  1.368
 95I  C12  C13  single    1.553  0.020  1.553
 95I  C20  N19  aromatic  1.345  0.020  1.345
 95I  C18  N19  aromatic  1.367  0.020  1.367
 95I  C13  O14  deloc     1.248  0.020  1.248
 95I  C13  O15  deloc     1.242  0.020  1.242
 95I  C10  H1   single    0.930  0.020  1.080
 95I  C20  H2   single    0.930  0.020  1.080
 95I  C04  H3   single    0.970  0.020  1.090
 95I  C04  H4   single    0.970  0.020  1.090
 95I  C06  H5   single    0.930  0.020  1.080
 95I  C07  H6   single    0.930  0.020  1.080
 95I  C08  H7   single    0.930  0.020  1.080
 95I  C09  H8   single    0.930  0.020  1.080
 95I  C12  H9   single    0.970  0.020  1.090
 95I  C16  H10  single    0.970  0.020  1.090
 95I  C16  H11  single    0.970  0.020  1.090
 95I  C18  H12  single    0.930  0.020  1.080
 95I  N03  H13  single    0.860  0.020  1.020
 95I  N11  H14  single    0.860  0.020  1.020
 95I  N19  H15  single    0.860  0.020  1.020

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
 95I  H1   C10  C09  119.67  3.000
 95I  H1   C10  C05  119.82  3.000
 95I  C09  C10  C05  120.51  3.000
 95I  O15  C13  O14  127.60  3.000
 95I  O15  C13  C12  117.50  3.000
 95I  O14  C13  C12  114.90  3.000
 95I  N21  C17  C18  109.45  3.000
 95I  C18  C17  C16  130.27  3.000
 95I  N21  C17  C16  120.26  3.000
 95I  H2   C20  N21  126.07  3.000
 95I  H2   C20  N19  122.50  3.000
 95I  N21  C20  N19  111.43  3.000
 95I  S01  C02  N11  122.38  3.000
 95I  S01  C02  N03  122.31  3.000
 95I  N11  C02  N03  115.30  3.000
 95I  H4   C04  H3   107.21  3.000
 95I  H4   C04  N03  107.71  3.000
 95I  H3   C04  N03  108.48  3.000
 95I  H4   C04  C05  110.30  3.000
 95I  H3   C04  C05  109.66  3.000
 95I  N03  C04  C05  113.27  3.000
 95I  C06  C05  C04  120.31  3.000
 95I  C04  C05  C10  120.88  3.000
 95I  C06  C05  C10  118.81  3.000
 95I  H5   C06  C07  119.64  3.000
 95I  H5   C06  C05  119.55  3.000
 95I  C07  C06  C05  120.81  3.000
 95I  H6   C07  C08  120.19  3.000
 95I  H6   C07  C06  119.80  3.000
 95I  C08  C07  C06  120.01  3.000
 95I  H7   C08  C09  120.19  3.000
 95I  H7   C08  C07  120.25  3.000
 95I  C09  C08  C07  119.56  3.000
 95I  H8   C09  C08  119.97  3.000
 95I  H8   C09  C10  119.73  3.000
 95I  C08  C09  C10  120.30  3.000
 95I  H9   C12  N11  108.35  3.000
 95I  H9   C12  C16  109.56  3.000
 95I  N11  C12  C16  109.45  3.000
 95I  H9   C12  C13  110.57  3.000
 95I  C16  C12  C13  112.08  3.000
 95I  N11  C12  C13  106.73  3.000
 95I  H11  C16  H10  106.09  3.000
 95I  H11  C16  C12  107.73  3.000
 95I  H10  C16  C12  108.60  3.000
 95I  H11  C16  C17  108.30  3.000
 95I  H10  C16  C17  109.76  3.000
 95I  C12  C16  C17  115.91  3.000
 95I  H12  C18  N19  122.64  3.000
 95I  H12  C18  C17  131.77  3.000
 95I  N19  C18  C17  105.57  3.000
 95I  H13  N03  C04  115.79  3.000
 95I  H13  N03  C02  117.87  3.000
 95I  C04  N03  C02  126.19  3.000
 95I  H14  N11  C12  113.43  3.000
 95I  H14  N11  C02  119.52  3.000
 95I  C12  N11  C02  126.84  3.000
 95I  H15  N19  C18  126.13  3.000
 95I  H15  N19  C20  126.28  3.000
 95I  C18  N19  C20  107.58  3.000
 95I  C20  N21  C17  105.97  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
 95I  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 95I  CONST_02  C07  C06  C05  C10     0.00   0.0  0
 95I  CONST_03  N19  C20  N21  C17     0.00   0.0  0
 95I  CONST_04  C20  N19  C18  C17     0.00   0.0  0
 95I  CONST_05  C18  C17  N21  C20     0.00   0.0  0
 95I  CONST_06  C08  C07  C06  C05     0.00   0.0  0
 95I  CONST_07  C08  C09  C10  C05     0.00   0.0  0
 95I  CONST_08  C09  C08  C07  C06     0.00   0.0  0
 95I  CONST_09  C09  C10  C05  C06     0.00   0.0  0
 95I  CONST_10  N21  C20  N19  C18     0.00   0.0  0
 95I  CONST_11  N21  C17  C18  N19     0.00   0.0  0
 95I  CONST_12  C16  C17  N21  C20   180.00   0.0  0
 95I  CONST_13  C07  C06  C05  C04   180.00   0.0  0
 95I  CONST_14  C09  C10  C05  C04   180.00   0.0  0
 95I  CONST_15  N19  C18  C17  C16   180.00   0.0  0
 95I  CONST_16  H7   C08  C09  C10   180.00   0.0  0
 95I  CONST_17  H5   C06  C05  C10   180.00   0.0  0
 95I  CONST_18  H2   C20  N21  C17   180.00   0.0  0
 95I  CONST_19  H15  N19  C18  C17   180.00   0.0  0
 95I  CONST_20  H12  C18  N19  C20   180.00   0.0  0
 95I  CONST_21  H6   C07  C06  C05   180.00   0.0  0
 95I  CONST_22  H8   C09  C10  C05   180.00   0.0  0
 95I  CONST_23  H7   C08  C07  C06   180.00   0.0  0
 95I  CONST_24  H1   C10  C05  C06   180.00   0.0  0
 95I  CONST_25  H8   C09  C08  C07   180.00   0.0  0
 95I  CONST_26  H5   C06  C07  C08   180.00   0.0  0
 95I  CONST_27  H1   C10  C09  C08   180.00   0.0  0
 95I  CONST_28  H6   C07  C08  C09   180.00   0.0  0
 95I  CONST_29  H2   C20  N19  C18   180.00   0.0  0
 95I  CONST_30  H12  C18  C17  N21   180.00   0.0  0
 95I  CONST_31  H15  N19  C20  N21   180.00   0.0  0
 95I  CONST_32  N11  C02  N03  C04   180.00   0.0  0
 95I  CONST_33  S01  C02  N03  C04     0.00   0.0  0
 95I  CONST_34  N03  C02  N11  C12   180.00   0.0  0
 95I  CONST_35  S01  C02  N11  C12     0.00   0.0  0
 95I  CONST_36  H14  N11  C02  N03     0.00   0.0  0
 95I  CONST_37  H13  N03  C02  N11     0.00   0.0  0
 95I  CONST_38  H13  N03  C02  S01   180.00   0.0  0
 95I  CONST_39  H14  N11  C02  S01   180.00   0.0  0
 95I  Var_01    N03  C04  C05  C10    49.53  30.0  2
 95I  Var_02    N03  C04  C05  C06  -131.19  30.0  2
 95I  Var_03    N21  C17  C16  C12   177.19  30.0  2
 95I  Var_04    C18  C17  C16  C12    -1.09  30.0  2
 95I  Var_05    H3   C04  C05  C10   170.87  30.0  2
 95I  Var_06    H4   C04  C05  C10   -71.28  30.0  2
 95I  Var_07    H3   C04  C05  C06    -9.85  30.0  2
 95I  Var_08    H4   C04  C05  C06   108.00  30.0  2
 95I  Var_09    H10  C16  C17  C18   122.37  30.0  2
 95I  Var_10    H11  C16  C17  C18  -122.23  30.0  2
 95I  Var_11    H10  C16  C17  N21   -59.35  30.0  2
 95I  Var_12    H11  C16  C17  N21    56.04  30.0  2
 95I  Var_13    C05  C04  N03  C02  -102.86  30.0  1
 95I  Var_14    H13  N03  C04  C05    72.58  30.0  3
 95I  Var_15    H3   C04  N03  C02   135.14  30.0  1
 95I  Var_16    H4   C04  N03  C02    19.40  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
 95I  chir_01  C12  N11  C16  C13  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
 95I  plan-1  C17  0.020
 95I  plan-1  C20  0.020
 95I  plan-1  C16  0.020
 95I  plan-1  C18  0.020
 95I  plan-1  N19  0.020
 95I  plan-1  N21  0.020
 95I  plan-1  H2   0.020
 95I  plan-1  H12  0.020
 95I  plan-1  H15  0.020
 95I  plan-2  C10  0.020
 95I  plan-2  C04  0.020
 95I  plan-2  C05  0.020
 95I  plan-2  C06  0.020
 95I  plan-2  C07  0.020
 95I  plan-2  C08  0.020
 95I  plan-2  C09  0.020
 95I  plan-2  H1   0.020
 95I  plan-2  H5   0.020
 95I  plan-2  H6   0.020
 95I  plan-2  H7   0.020
 95I  plan-2  H8   0.020
 95I  plan-3  C02  0.020
 95I  plan-3  C04  0.020
 95I  plan-3  C12  0.020
 95I  plan-3  N03  0.020
 95I  plan-3  N11  0.020
 95I  plan-3  S01  0.020
 95I  plan-3  H13  0.020
 95I  plan-3  H14  0.020
 95I  plan-4  C13  0.020
 95I  plan-4  C12  0.020
 95I  plan-4  O14  0.020
 95I  plan-4  O15  0.020

