# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 04:59:40 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: (2',6-dimethyl[1,1'-biphenyl]-3-yl)(1,3-thiazol-2-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1c2cc(ccc2C)C(=O)c3sccn3
#
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
 6HV  6HV  (2',6-dimethyl[1,1'-biphenyl]-3-yl)(1,3-thiazol-2-yl)methanone  ligand  36  21  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6HV
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
 6HV  C1   C  CH3   0  -0.743   3.0660   0.6029   2.0814
 6HV  C2   C  CR6   0   0.072   3.1261  -0.4512   1.0141
 6HV  C3   C  CR16  0  -0.296   4.0348  -1.5025   1.1108
 6HV  C5   C  CR16  0  -0.261   3.2313  -2.4604  -0.9394
 6HV  C6   C  CR16  0  -0.273   2.3211  -1.4183  -1.0507
 6HV  C7   C  CR6   0   0.013   2.2626  -0.4151  -0.0881
 6HV  C8   C  CR6   0   0.045   1.2691   0.6786  -0.2442
 6HV  C10  C  CR6   0  -0.055  -1.0044   1.4687   0.0421
 6HV  C11  C  CR16  0  -0.260  -0.6396   2.6927  -0.5145
 6HV  C12  C  CR16  0  -0.285   0.6551   2.8909  -0.9573
 6HV  C13  C  CR6   0   0.072   1.6262   1.8976  -0.8339
 6HV  C14  C  CH3   0  -0.741   3.0198   2.1348  -1.3321
 6HV  C15  C  C     0   0.359  -2.3917   1.2854   0.5237
 6HV  N18  N  N     0  -0.350  -4.0908  -0.4033   1.0139
 6HV  C19  C  CR15  0  -0.015  -4.5416  -1.6111   0.6026
 6HV  C4   C  CR16  0  -0.250   4.0926  -2.4998   0.1466
 6HV  C9   C  CR16  0  -0.312  -0.0371   0.4741   0.1808
 6HV  O16  O  O     0  -0.366  -3.0248   2.1909   1.0198
 6HV  C17  C  CR5   0  -0.080  -3.0374  -0.0408   0.3442
 6HV  C20  C  CR15  0  -0.484  -3.8358  -2.1827  -0.4172
 6HV  S21  S  S2    0   0.289  -2.5452  -1.1717  -0.8635
 6HV  H23  H  HCH3  0   0.244   3.1526   1.6097   1.6697
 6HV  H24  H  HCH3  0   0.251   2.1210   0.5661   2.6270
 6HV  H22  H  HCH3  0   0.251   3.8698   0.4722   2.8040
 6HV  H25  H  HCR6  0   0.249   4.7079  -1.5410   1.9590
 6HV  H27  H  HCR6  0   0.255   3.2658  -3.2333  -1.6959
 6HV  H28  H  HCR6  0   0.249   1.6451  -1.3815  -1.8965
 6HV  H30  H  HCR6  0   0.269  -1.3737   3.4799  -0.6256
 6HV  H31  H  HCR6  0   0.260   0.9220   3.8367  -1.4124
 6HV  H32  H  HCH3  0   0.256   3.2878   1.4204  -2.1120
 6HV  H33  H  HCH3  0   0.255   3.1244   3.1373  -1.7429
 6HV  H34  H  HCH3  0   0.251   3.7563   2.0214  -0.5346
 6HV  H26  H  HCR6  0   0.255   4.8086  -3.3052   0.2474
 6HV  H29  H  HCR6  0   0.271  -0.2816  -0.4659   0.6595
 6HV  H36  H  HCR5  0   0.322  -4.0162  -3.1268  -0.9063
 6HV  H35  H  HCR5  0   0.285  -5.4050  -2.0571   1.0744

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
 6HV  C1   C2   single    1.501  0.020  1.501
 6HV  C2   C3   aromatic  1.393  0.020  1.393
 6HV  C2   C7   aromatic  1.401  0.020  1.401
 6HV  C3   C4   aromatic  1.388  0.020  1.388
 6HV  C5   C6   aromatic  1.388  0.020  1.388
 6HV  C5   C4   aromatic  1.387  0.020  1.387
 6HV  C6   C7   aromatic  1.392  0.020  1.392
 6HV  C7   C8   single    1.486  0.020  1.486
 6HV  C8   C13  aromatic  1.400  0.020  1.400
 6HV  C8   C9   aromatic  1.389  0.020  1.389
 6HV  C10  C11  aromatic  1.393  0.020  1.393
 6HV  C10  C15  single    1.480  0.020  1.480
 6HV  C10  C9   aromatic  1.394  0.020  1.394
 6HV  C11  C12  aromatic  1.383  0.020  1.383
 6HV  C12  C13  aromatic  1.395  0.020  1.395
 6HV  C13  C14  single    1.499  0.020  1.499
 6HV  C15  O16  double    1.211  0.020  1.211
 6HV  C15  C17  single    1.486  0.020  1.486
 6HV  N18  C19  aromatic  1.353  0.020  1.353
 6HV  N18  C17  aromatic  1.300  0.020  1.300
 6HV  C19  C20  aromatic  1.366  0.020  1.366
 6HV  C17  S21  aromatic  1.726  0.020  1.726
 6HV  C20  S21  aromatic  1.699  0.020  1.699
 6HV  C1   H23  single    0.970  0.020  1.090
 6HV  C1   H24  single    0.970  0.020  1.090
 6HV  C1   H22  single    0.970  0.020  1.090
 6HV  C3   H25  single    0.930  0.020  1.080
 6HV  C5   H27  single    0.930  0.020  1.080
 6HV  C6   H28  single    0.930  0.020  1.080
 6HV  C11  H30  single    0.930  0.020  1.080
 6HV  C12  H31  single    0.930  0.020  1.080
 6HV  C14  H32  single    0.970  0.020  1.090
 6HV  C14  H33  single    0.970  0.020  1.090
 6HV  C14  H34  single    0.970  0.020  1.090
 6HV  C19  H35  single    0.930  0.020  1.080
 6HV  C4   H26  single    0.930  0.020  1.080
 6HV  C9   H29  single    0.930  0.020  1.080
 6HV  C20  H36  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
 6HV  H22  C1   H24  107.66  3.000
 6HV  H22  C1   H23  107.61  3.000
 6HV  H24  C1   H23  106.76  3.000
 6HV  H22  C1   C2   110.97  3.000
 6HV  H24  C1   C2   111.48  3.000
 6HV  H23  C1   C2   112.11  3.000
 6HV  C7   C2   C3   118.44  3.000
 6HV  C7   C2   C1   121.11  3.000
 6HV  C3   C2   C1   120.44  3.000
 6HV  H25  C3   C4   119.48  3.000
 6HV  H25  C3   C2   119.12  3.000
 6HV  C4   C3   C2   121.40  3.000
 6HV  H27  C5   C4   120.50  3.000
 6HV  H27  C5   C6   120.07  3.000
 6HV  C4   C5   C6   119.43  3.000
 6HV  H28  C6   C7   119.30  3.000
 6HV  H28  C6   C5   119.82  3.000
 6HV  C7   C6   C5   120.88  3.000
 6HV  C8   C7   C6   119.08  3.000
 6HV  C8   C7   C2   120.92  3.000
 6HV  C6   C7   C2   119.99  3.000
 6HV  C9   C8   C13  119.80  3.000
 6HV  C9   C8   C7   119.23  3.000
 6HV  C13  C8   C7   120.96  3.000
 6HV  C9   C10  C15  121.98  3.000
 6HV  C9   C10  C11  119.00  3.000
 6HV  C15  C10  C11  118.96  3.000
 6HV  H30  C11  C12  119.88  3.000
 6HV  H30  C11  C10  120.16  3.000
 6HV  C12  C11  C10  119.94  3.000
 6HV  H31  C12  C13  119.18  3.000
 6HV  H31  C12  C11  119.38  3.000
 6HV  C13  C12  C11  121.44  3.000
 6HV  C14  C13  C12  120.36  3.000
 6HV  C14  C13  C8   120.98  3.000
 6HV  C12  C13  C8   118.66  3.000
 6HV  H34  C14  H33  107.85  3.000
 6HV  H34  C14  H32  106.76  3.000
 6HV  H33  C14  H32  108.04  3.000
 6HV  H34  C14  C13  111.60  3.000
 6HV  H33  C14  C13  111.14  3.000
 6HV  H32  C14  C13  111.25  3.000
 6HV  C17  C15  O16  119.32  3.000
 6HV  C17  C15  C10  118.59  3.000
 6HV  O16  C15  C10  122.05  3.000
 6HV  C17  N18  C19  111.24  3.000
 6HV  H35  C19  C20  124.50  3.000
 6HV  H35  C19  N18  120.13  3.000
 6HV  C20  C19  N18  115.36  3.000
 6HV  H26  C4   C5   120.33  3.000
 6HV  H26  C4   C3   119.83  3.000
 6HV  C5   C4   C3   119.84  3.000
 6HV  H29  C9   C10  120.43  3.000
 6HV  H29  C9   C8   118.40  3.000
 6HV  C10  C9   C8   121.13  3.000
 6HV  S21  C17  N18  114.13  3.000
 6HV  S21  C17  C15  123.05  3.000
 6HV  N18  C17  C15  122.61  3.000
 6HV  H36  C20  S21  121.93  3.000
 6HV  H36  C20  C19  128.21  3.000
 6HV  S21  C20  C19  109.86  3.000
 6HV  C20  S21  C17   89.40  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
 6HV  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 6HV  CONST_02  C5   C6   C7   C2     0.00   0.0  0
 6HV  CONST_05  C6   C7   C2   C3     0.00   0.0  0
 6HV  CONST_06  C8   C7   C2   C3   180.00   0.0  0
 6HV  CONST_07  C6   C5   C4   C3     0.00   0.0  0
 6HV  CONST_08  C8   C7   C6   C5   180.00   0.0  0
 6HV  CONST_11  C4   C3   C2   C7     0.00   0.0  0
 6HV  CONST_12  C4   C5   C6   C7     0.00   0.0  0
 6HV  CONST_13  C12  C13  C8   C7   180.00   0.0  0
 6HV  CONST_14  C10  C9   C8   C7   180.00   0.0  0
 6HV  CONST_15  C11  C12  C13  C8     0.00   0.0  0
 6HV  CONST_16  C11  C10  C9   C8     0.00   0.0  0
 6HV  CONST_17  C13  C12  C11  C10    0.00   0.0  0
 6HV  CONST_18  C13  C8   C9   C10    0.00   0.0  0
 6HV  CONST_19  C9   C10  C11  C12    0.00   0.0  0
 6HV  CONST_20  C9   C8   C13  C12    0.00   0.0  0
 6HV  CONST_21  S21  C20  C19  N18    0.00   0.0  0
 6HV  CONST_22  C20  S21  C17  N18    0.00   0.0  0
 6HV  CONST_23  S21  C17  N18  C19    0.00   0.0  0
 6HV  CONST_24  C17  S21  C20  C19    0.00   0.0  0
 6HV  CONST_25  C20  C19  N18  C17    0.00   0.0  0
 6HV  CONST_26  C4   C3   C2   C1   180.00   0.0  0
 6HV  CONST_27  C6   C7   C2   C1   180.00   0.0  0
 6HV  CONST_28  C8   C7   C2   C1     0.00   0.0  0
 6HV  CONST_29  C14  C13  C8   C7     0.00   0.0  0
 6HV  CONST_30  C15  C10  C9   C8   180.00   0.0  0
 6HV  CONST_31  C14  C13  C12  C11  180.00   0.0  0
 6HV  CONST_32  C15  C10  C11  C12  180.00   0.0  0
 6HV  CONST_33  C9   C8   C13  C14  180.00   0.0  0
 6HV  CONST_34  C19  N18  C17  C15  180.00   0.0  0
 6HV  CONST_35  C20  S21  C17  C15  180.00   0.0  0
 6HV  CONST_36  H26  C4   C3   C2   180.00   0.0  0
 6HV  CONST_37  H28  C6   C7   C2   180.00   0.0  0
 6HV  CONST_38  H27  C5   C4   C3   180.00   0.0  0
 6HV  CONST_39  H25  C3   C4   C5   180.00   0.0  0
 6HV  CONST_40  H29  C9   C8   C7     0.00   0.0  0
 6HV  CONST_41  H31  C12  C13  C8   180.00   0.0  0
 6HV  CONST_42  H30  C11  C12  C13  180.00   0.0  0
 6HV  CONST_43  H36  C20  C19  N18  180.00   0.0  0
 6HV  CONST_44  H35  C19  N18  C17  180.00   0.0  0
 6HV  Var_01    N18  C17  C15  C10  162.14  30.0  2
 6HV  Var_02    C17  C15  C10  C11  143.55  30.0  2
 6HV  Var_03    H23  C1   C2   C3   126.94  30.0  2
 6HV  Var_04    H32  C14  C13  C8    60.55  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
 6HV  plan-1  C15  0.020
 6HV  plan-1  N18  0.020
 6HV  plan-1  C19  0.020
 6HV  plan-1  C17  0.020
 6HV  plan-1  C20  0.020
 6HV  plan-1  S21  0.020
 6HV  plan-1  H36  0.020
 6HV  plan-1  H35  0.020
 6HV  plan-2  C1   0.020
 6HV  plan-2  C2   0.020
 6HV  plan-2  C3   0.020
 6HV  plan-2  C5   0.020
 6HV  plan-2  C6   0.020
 6HV  plan-2  C7   0.020
 6HV  plan-2  C8   0.020
 6HV  plan-2  C4   0.020
 6HV  plan-2  H25  0.020
 6HV  plan-2  H27  0.020
 6HV  plan-2  H28  0.020
 6HV  plan-2  H26  0.020
 6HV  plan-3  C7   0.020
 6HV  plan-3  C8   0.020
 6HV  plan-3  C10  0.020
 6HV  plan-3  C11  0.020
 6HV  plan-3  C12  0.020
 6HV  plan-3  C13  0.020
 6HV  plan-3  C14  0.020
 6HV  plan-3  C15  0.020
 6HV  plan-3  C9   0.020
 6HV  plan-3  H30  0.020
 6HV  plan-3  H31  0.020
 6HV  plan-3  H29  0.020
 6HV  plan-4  C10  0.020
 6HV  plan-4  C15  0.020
 6HV  plan-4  O16  0.020
 6HV  plan-4  C17  0.020

