# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 03:56:30 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: N-(2',6-dimethyl[1,1'-biphenyl]-3-yl)-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1c2cc(Nc3sccn3)ccc2C
#
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
 6HW  6HW  N-(2',6-dimethyl[1,1'-biphenyl]-3-yl)-1,3-thiazol-2-amine  ligand  36  20  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6HW
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
 6HW  C1   C  CH3   0  -0.739   1.9207   0.6767  -2.1001
 6HW  C2   C  CR6   0   0.074   2.5743   0.9937  -0.7863
 6HW  C3   C  CR16  0  -0.297   3.5393   1.9938  -0.6969
 6HW  C5   C  CR16  0  -0.262   3.8038   1.6024   1.6580
 6HW  C6   C  CR16  0  -0.275   2.8434   0.6023   1.5840
 6HW  C7   C  CR6   0   0.016   2.2269   0.2934   0.3757
 6HW  C8   C  CR6   0   0.033   1.2013  -0.7807   0.3219
 6HW  C10  C  CR6   0   0.342  -1.1271  -1.4208   0.4816
 6HW  C12  C  CR5   0   0.279  -3.1582  -0.0533   0.1807
 6HW  C14  C  CR15  0  -0.018  -4.8854   1.2238  -0.2665
 6HW  C15  C  CR15  0  -0.513  -3.9799   1.9035  -1.0042
 6HW  C19  C  CR6   0   0.056   1.5696  -2.1031   0.0541
 6HW  C4   C  CR16  0  -0.251   4.1523   2.2997   0.5109
 6HW  C9   C  CR16  0  -0.337  -0.1295  -0.4513   0.5514
 6HW  N11  N  NH1   0  -0.742  -2.4738  -1.1107   0.6897
 6HW  N13  N  N     0  -0.439  -4.4248   0.1252   0.4040
 6HW  S16  S  S2    0   0.164  -2.4371   1.1332  -0.8740
 6HW  C17  C  CR16  0  -0.314  -0.7645  -2.7414   0.2333
 6HW  C18  C  CR16  0  -0.290   0.5663  -3.0684   0.0350
 6HW  C20  C  CH3   0  -0.741   3.0008  -2.4736  -0.2047
 6HW  H23  H  HCH3  0   0.245   2.0860  -0.3626  -2.3928
 6HW  H21  H  HCH3  0   0.242   0.8398   0.8214  -2.0562
 6HW  H22  H  HCH3  0   0.250   2.3105   1.3107  -2.8954
 6HW  H24  H  HCR6  0   0.248   3.8135   2.5444  -1.5892
 6HW  H26  H  HCR6  0   0.254   4.2753   1.8319   2.6048
 6HW  H27  H  HCR6  0   0.247   2.5668   0.0523   2.4755
 6HW  H30  H  HCR5  0   0.269  -5.9264   1.4999  -0.1738
 6HW  H31  H  HCR5  0   0.300  -4.1114   2.7998  -1.5878
 6HW  H25  H  HCR6  0   0.254   4.8997   3.0814   0.5527
 6HW  H28  H  HCR6  0   0.271  -0.3728   0.5721   0.8085
 6HW  H29  H  HNH1  0   0.411  -3.0652  -1.8533   1.0334
 6HW  H32  H  HCR6  0   0.269  -1.5246  -3.5111   0.1841
 6HW  H33  H  HCR6  0   0.254   0.8280  -4.1017  -0.1581
 6HW  H34  H  HCH3  0   0.248   3.6350  -2.2740   0.6606
 6HW  H35  H  HCH3  0   0.249   3.0938  -3.5316  -0.4462
 6HW  H36  H  HCH3  0   0.244   3.4172  -1.9048  -1.0385

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
 6HW  C1   C2   single    1.501  0.020  1.501
 6HW  C2   C3   aromatic  1.393  0.020  1.393
 6HW  C2   C7   aromatic  1.400  0.020  1.400
 6HW  C3   C4   aromatic  1.389  0.020  1.389
 6HW  C5   C6   aromatic  1.388  0.020  1.388
 6HW  C5   C4   aromatic  1.387  0.020  1.387
 6HW  C6   C7   aromatic  1.391  0.020  1.391
 6HW  C7   C8   single    1.486  0.020  1.486
 6HW  C8   C19  aromatic  1.399  0.020  1.399
 6HW  C8   C9   aromatic  1.390  0.020  1.390
 6HW  C10  C9   aromatic  1.393  0.020  1.393
 6HW  C10  N11  single    1.398  0.020  1.398
 6HW  C10  C17  aromatic  1.392  0.020  1.392
 6HW  C12  N11  single    1.358  0.020  1.358
 6HW  C12  N13  aromatic  1.298  0.020  1.298
 6HW  C12  S16  aromatic  1.744  0.020  1.744
 6HW  C14  C15  aromatic  1.351  0.020  1.351
 6HW  C14  N13  aromatic  1.367  0.020  1.367
 6HW  C15  S16  aromatic  1.729  0.020  1.729
 6HW  C19  C18  aromatic  1.392  0.020  1.392
 6HW  C19  C20  single    1.501  0.020  1.501
 6HW  C17  C18  aromatic  1.385  0.020  1.385
 6HW  C1   H23  single    0.970  0.020  1.090
 6HW  C1   H21  single    0.970  0.020  1.090
 6HW  C1   H22  single    0.970  0.020  1.090
 6HW  C3   H24  single    0.930  0.020  1.080
 6HW  C5   H26  single    0.930  0.020  1.080
 6HW  C6   H27  single    0.930  0.020  1.080
 6HW  C14  H30  single    0.930  0.020  1.080
 6HW  C15  H31  single    0.930  0.020  1.080
 6HW  C4   H25  single    0.930  0.020  1.080
 6HW  C9   H28  single    0.930  0.020  1.080
 6HW  N11  H29  single    0.860  0.020  1.020
 6HW  C17  H32  single    0.930  0.020  1.080
 6HW  C18  H33  single    0.930  0.020  1.080
 6HW  C20  H34  single    0.970  0.020  1.090
 6HW  C20  H35  single    0.970  0.020  1.090
 6HW  C20  H36  single    0.970  0.020  1.090

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
 6HW  H22  C1   H21  107.85  3.000
 6HW  H22  C1   H23  107.70  3.000
 6HW  H21  C1   H23  106.66  3.000
 6HW  H22  C1   C2   111.12  3.000
 6HW  H21  C1   C2   111.59  3.000
 6HW  H23  C1   C2   111.69  3.000
 6HW  C7   C2   C3   118.54  3.000
 6HW  C7   C2   C1   120.84  3.000
 6HW  C3   C2   C1   120.63  3.000
 6HW  H24  C3   C4   119.51  3.000
 6HW  H24  C3   C2   119.16  3.000
 6HW  C4   C3   C2   121.33  3.000
 6HW  H26  C5   C4   120.49  3.000
 6HW  H26  C5   C6   120.05  3.000
 6HW  C4   C5   C6   119.46  3.000
 6HW  H27  C6   C7   119.26  3.000
 6HW  H27  C6   C5   119.89  3.000
 6HW  C7   C6   C5   120.85  3.000
 6HW  C8   C7   C6   119.86  3.000
 6HW  C8   C7   C2   120.17  3.000
 6HW  C6   C7   C2   119.98  3.000
 6HW  C9   C8   C19  120.51  3.000
 6HW  C9   C8   C7   118.91  3.000
 6HW  C19  C8   C7   120.57  3.000
 6HW  C17  C10  N11  119.22  3.000
 6HW  C17  C10  C9   118.87  3.000
 6HW  N11  C10  C9   121.89  3.000
 6HW  S16  C12  N13  114.45  3.000
 6HW  S16  C12  N11  123.23  3.000
 6HW  N13  C12  N11  122.27  3.000
 6HW  H30  C14  N13  119.19  3.000
 6HW  H30  C14  C15  124.32  3.000
 6HW  N13  C14  C15  116.50  3.000
 6HW  H31  C15  S16  121.34  3.000
 6HW  H31  C15  C14  129.21  3.000
 6HW  S16  C15  C14  109.44  3.000
 6HW  C20  C19  C18  120.90  3.000
 6HW  C20  C19  C8   121.17  3.000
 6HW  C18  C19  C8   117.93  3.000
 6HW  H25  C4   C5   120.31  3.000
 6HW  H25  C4   C3   119.84  3.000
 6HW  C5   C4   C3   119.85  3.000
 6HW  H28  C9   C10  120.58  3.000
 6HW  H28  C9   C8   118.57  3.000
 6HW  C10  C9   C8   120.83  3.000
 6HW  H29  N11  C12  113.89  3.000
 6HW  H29  N11  C10  116.86  3.000
 6HW  C12  N11  C10  127.04  3.000
 6HW  C14  N13  C12  110.78  3.000
 6HW  C15  S16  C12   88.84  3.000
 6HW  H32  C17  C18  120.02  3.000
 6HW  H32  C17  C10  119.97  3.000
 6HW  C18  C17  C10  120.00  3.000
 6HW  H33  C18  C17  118.87  3.000
 6HW  H33  C18  C19  119.32  3.000
 6HW  C17  C18  C19  121.80  3.000
 6HW  H36  C20  H35  107.71  3.000
 6HW  H36  C20  H34  106.77  3.000
 6HW  H35  C20  H34  107.69  3.000
 6HW  H36  C20  C19  111.52  3.000
 6HW  H35  C20  C19  111.07  3.000
 6HW  H34  C20  C19  111.86  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
 6HW  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 6HW  CONST_02  C5   C6   C7   C2     0.00   0.0  0
 6HW  CONST_05  C6   C7   C2   C3     0.00   0.0  0
 6HW  CONST_06  C8   C7   C2   C3   180.00   0.0  0
 6HW  CONST_07  C6   C5   C4   C3     0.00   0.0  0
 6HW  CONST_08  C8   C7   C6   C5   180.00   0.0  0
 6HW  CONST_11  C4   C3   C2   C7     0.00   0.0  0
 6HW  CONST_12  C4   C5   C6   C7     0.00   0.0  0
 6HW  CONST_13  C18  C19  C8   C7   180.00   0.0  0
 6HW  CONST_14  C10  C9   C8   C7   180.00   0.0  0
 6HW  CONST_15  C17  C18  C19  C8     0.00   0.0  0
 6HW  CONST_16  C17  C10  C9   C8     0.00   0.0  0
 6HW  CONST_17  C19  C8   C9   C10    0.00   0.0  0
 6HW  CONST_18  C19  C18  C17  C10    0.00   0.0  0
 6HW  CONST_19  C15  C14  N13  C12    0.00   0.0  0
 6HW  CONST_20  C14  C15  S16  C12    0.00   0.0  0
 6HW  CONST_21  S16  C12  N13  C14    0.00   0.0  0
 6HW  CONST_22  N13  C12  S16  C15    0.00   0.0  0
 6HW  CONST_23  C18  C19  C8   C9     0.00   0.0  0
 6HW  CONST_24  C18  C17  C10  C9     0.00   0.0  0
 6HW  CONST_25  S16  C15  C14  N13    0.00   0.0  0
 6HW  CONST_26  C4   C3   C2   C1   180.00   0.0  0
 6HW  CONST_27  C6   C7   C2   C1   180.00   0.0  0
 6HW  CONST_28  C8   C7   C2   C1     0.00   0.0  0
 6HW  CONST_29  C20  C19  C8   C7     0.00   0.0  0
 6HW  CONST_30  N11  C10  C9   C8   180.00   0.0  0
 6HW  CONST_31  N11  C12  N13  C14  180.00   0.0  0
 6HW  CONST_32  N11  C12  S16  C15  180.00   0.0  0
 6HW  CONST_33  C20  C19  C8   C9   180.00   0.0  0
 6HW  CONST_34  C18  C17  C10  N11  180.00   0.0  0
 6HW  CONST_35  C20  C19  C18  C17  180.00   0.0  0
 6HW  CONST_36  H25  C4   C3   C2   180.00   0.0  0
 6HW  CONST_37  H27  C6   C7   C2   180.00   0.0  0
 6HW  CONST_38  H26  C5   C4   C3   180.00   0.0  0
 6HW  CONST_39  H24  C3   C4   C5   180.00   0.0  0
 6HW  CONST_40  H28  C9   C8   C7     0.00   0.0  0
 6HW  CONST_41  H33  C18  C19  C8   180.00   0.0  0
 6HW  CONST_42  H30  C14  N13  C12  180.00   0.0  0
 6HW  CONST_43  H31  C15  S16  C12  180.00   0.0  0
 6HW  CONST_44  H32  C17  C18  C19  180.00   0.0  0
 6HW  Var_01    N13  C12  N11  C10  177.92  30.0  3
 6HW  Var_02    C9   C10  N11  C12   44.87  30.0  2
 6HW  Var_03    H23  C1   C2   C3   120.63  30.0  2
 6HW  Var_04    H34  C20  C19  C8    62.69  30.0  2

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
 6HW  plan-1  C12  0.020
 6HW  plan-1  C14  0.020
 6HW  plan-1  C15  0.020
 6HW  plan-1  N11  0.020
 6HW  plan-1  N13  0.020
 6HW  plan-1  S16  0.020
 6HW  plan-1  H30  0.020
 6HW  plan-1  H31  0.020
 6HW  plan-2  C1   0.020
 6HW  plan-2  C2   0.020
 6HW  plan-2  C3   0.020
 6HW  plan-2  C5   0.020
 6HW  plan-2  C6   0.020
 6HW  plan-2  C7   0.020
 6HW  plan-2  C8   0.020
 6HW  plan-2  C4   0.020
 6HW  plan-2  H24  0.020
 6HW  plan-2  H26  0.020
 6HW  plan-2  H27  0.020
 6HW  plan-2  H25  0.020
 6HW  plan-3  C7   0.020
 6HW  plan-3  C8   0.020
 6HW  plan-3  C10  0.020
 6HW  plan-3  C19  0.020
 6HW  plan-3  C9   0.020
 6HW  plan-3  N11  0.020
 6HW  plan-3  C17  0.020
 6HW  plan-3  C18  0.020
 6HW  plan-3  C20  0.020
 6HW  plan-3  H28  0.020
 6HW  plan-3  H32  0.020
 6HW  plan-3  H33  0.020

