# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 05:53:39 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: (2,5-dihydro-1H-pyrrol-1-yl)(2',6-dimethyl[1,1'-biphenyl]-3-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1c2cc(ccc2C)C(=O)N3CC=CC3
#
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
 6HZ  6HZ  (2,5-dihydro-1H-pyrrol-1-yl)(2',6-dimethyl[1,1'-biphenyl]-3-yl)methanone  ligand  40  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_6HZ
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
 6HZ  C1   C  CH3   0  -0.743  -2.1616  -0.7965   2.1786
 6HZ  C2   C  CR6   0   0.073  -2.9947  -0.0365   1.1873
 6HZ  C3   C  CR16  0  -0.297  -4.2201   0.5077   1.5644
 6HZ  C5   C  CR16  0  -0.262  -4.5584   1.4089  -0.6355
 6HZ  C6   C  CR16  0  -0.276  -3.3390   0.8722  -1.0258
 6HZ  C7   C  CR6   0   0.016  -2.5547   0.1534  -0.1289
 6HZ  C8   C  CR6   0   0.037  -1.2486  -0.4004  -0.5722
 6HZ  C10  C  CR6   0  -0.037   1.1383  -0.1036  -0.8527
 6HZ  C11  C  CR16  0  -0.267   1.2310  -1.3947  -1.3566
 6HZ  C12  C  CR16  0  -0.288   0.0908  -2.1746  -1.4762
 6HZ  C13  C  CR6   0   0.066  -1.1575  -1.7024  -1.0812
 6HZ  C14  C  CH3   0  -0.740  -2.3740  -2.5713  -1.2050
 6HZ  C15  C  C     0   0.506   2.3201   0.8081  -0.7859
 6HZ  C19  C  CR15  0  -0.248   4.7489  -0.5798   1.4873
 6HZ  C21  C  CH2   0  -0.279   4.5753   1.2274   0.0206
 6HZ  C4   C  CR16  0  -0.252  -4.9997   1.2240   0.6662
 6HZ  C9   C  CR16  0  -0.305  -0.1090   0.3881  -0.4812
 6HZ  O16  O  O     0  -0.494   2.2893   1.9045  -1.3329
 6HZ  N17  N  NR5   0  -0.486   3.3959   0.3762  -0.1100
 6HZ  C18  C  CH2   0  -0.277   3.4464  -0.7830   0.7819
 6HZ  C20  C  CR15  0  -0.254   5.3702   0.5111   1.0634
 6HZ  H24  H  HCH3  0   0.244  -1.9030  -1.7927   1.8155
 6HZ  H23  H  HCH3  0   0.248  -1.2198  -0.2848   2.3854
 6HZ  H22  H  HCH3  0   0.249  -2.6884  -0.9147   3.1244
 6HZ  H25  H  HCR6  0   0.248  -4.5683   0.3702   2.5814
 6HZ  H27  H  HCR6  0   0.254  -5.1560   1.9678  -1.3438
 6HZ  H28  H  HCR6  0   0.248  -2.9891   1.0127  -2.0414
 6HZ  H30  H  HCR6  0   0.265   2.1834  -1.7947  -1.6805
 6HZ  H31  H  HCR6  0   0.253   0.1740  -3.1735  -1.8872
 6HZ  H33  H  HCH3  0   0.250  -3.1457  -2.0975  -1.8130
 6HZ  H34  H  HCH3  0   0.251  -2.1265  -3.5285  -1.6616
 6HZ  H32  H  HCH3  0   0.247  -2.8210  -2.7742  -0.2298
 6HZ  H40  H  HCH2  0   0.252   5.1125   1.3175  -0.9288
 6HZ  H39  H  HCH2  0   0.251   4.3050   2.2409   0.3318
 6HZ  H26  H  HCR6  0   0.254  -5.9481   1.6370   0.9848
 6HZ  H29  H  HCR6  0   0.252  -0.1977   1.3981  -0.0993
 6HZ  H35  H  HCH2  0   0.255   3.4377  -1.7296   0.2357
 6HZ  H36  H  HCH2  0   0.257   2.5965  -0.7996   1.4705
 6HZ  H38  H  HCR5  0   0.262   6.3293   0.8725   1.4059
 6HZ  H37  H  HCR5  0   0.263   5.1086  -1.2723   2.2351

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
 6HZ  C5   C6   aromatic  1.388  0.020  1.388
 6HZ  C5   C4   aromatic  1.387  0.020  1.387
 6HZ  C6   C7   aromatic  1.391  0.020  1.391
 6HZ  C4   C3   aromatic  1.388  0.020  1.388
 6HZ  C14  C13  single    1.500  0.020  1.500
 6HZ  C7   C8   single    1.486  0.020  1.486
 6HZ  C7   C2   aromatic  1.401  0.020  1.401
 6HZ  C3   C2   aromatic  1.393  0.020  1.393
 6HZ  C13  C8   aromatic  1.401  0.020  1.401
 6HZ  C13  C12  aromatic  1.392  0.020  1.392
 6HZ  C19  C18  single    1.495  0.020  1.495
 6HZ  C19  C20  double    1.325  0.020  1.325
 6HZ  C18  N17  single    1.463  0.020  1.463
 6HZ  C8   C9   aromatic  1.389  0.020  1.389
 6HZ  C2   C1   single    1.501  0.020  1.501
 6HZ  C12  C11  aromatic  1.387  0.020  1.387
 6HZ  C9   C10  aromatic  1.391  0.020  1.391
 6HZ  C11  C10  aromatic  1.389  0.020  1.389
 6HZ  C20  C21  single    1.494  0.020  1.494
 6HZ  C10  C15  single    1.494  0.020  1.494
 6HZ  N17  C15  single    1.342  0.020  1.342
 6HZ  N17  C21  single    1.460  0.020  1.460
 6HZ  C15  O16  double    1.226  0.020  1.226
 6HZ  C1   H24  single    0.970  0.020  1.090
 6HZ  C1   H23  single    0.970  0.020  1.090
 6HZ  C1   H22  single    0.970  0.020  1.090
 6HZ  C3   H25  single    0.930  0.020  1.080
 6HZ  C5   H27  single    0.930  0.020  1.080
 6HZ  C6   H28  single    0.930  0.020  1.080
 6HZ  C11  H30  single    0.930  0.020  1.080
 6HZ  C12  H31  single    0.930  0.020  1.080
 6HZ  C14  H33  single    0.970  0.020  1.090
 6HZ  C14  H34  single    0.970  0.020  1.090
 6HZ  C14  H32  single    0.970  0.020  1.090
 6HZ  C19  H37  single    0.930  0.020  1.080
 6HZ  C21  H40  single    0.970  0.020  1.090
 6HZ  C21  H39  single    0.970  0.020  1.090
 6HZ  C4   H26  single    0.930  0.020  1.080
 6HZ  C9   H29  single    0.930  0.020  1.080
 6HZ  C18  H35  single    0.970  0.020  1.090
 6HZ  C18  H36  single    0.970  0.020  1.090
 6HZ  C20  H38  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
 6HZ  H22  C1   H23  107.68  3.000
 6HZ  H22  C1   H24  107.73  3.000
 6HZ  H23  C1   H24  106.64  3.000
 6HZ  H22  C1   C2   111.10  3.000
 6HZ  H23  C1   C2   111.51  3.000
 6HZ  H24  C1   C2   111.95  3.000
 6HZ  C7   C2   C3   118.54  3.000
 6HZ  C3   C2   C1   120.47  3.000
 6HZ  C7   C2   C1   120.98  3.000
 6HZ  H25  C3   C4   119.48  3.000
 6HZ  H25  C3   C2   119.16  3.000
 6HZ  C4   C3   C2   121.36  3.000
 6HZ  H27  C5   C4   120.49  3.000
 6HZ  H27  C5   C6   120.04  3.000
 6HZ  C4   C5   C6   119.46  3.000
 6HZ  H28  C6   C7   119.29  3.000
 6HZ  H28  C6   C5   119.81  3.000
 6HZ  C7   C6   C5   120.90  3.000
 6HZ  C8   C7   C6   119.71  3.000
 6HZ  C8   C7   C2   120.38  3.000
 6HZ  C6   C7   C2   119.91  3.000
 6HZ  C9   C8   C13  119.87  3.000
 6HZ  C9   C8   C7   119.34  3.000
 6HZ  C13  C8   C7   120.79  3.000
 6HZ  C9   C10  C15  118.79  3.000
 6HZ  C15  C10  C11  122.05  3.000
 6HZ  C9   C10  C11  119.02  3.000
 6HZ  H30  C11  C12  119.33  3.000
 6HZ  H30  C11  C10  120.71  3.000
 6HZ  C12  C11  C10  119.95  3.000
 6HZ  H31  C12  C13  119.30  3.000
 6HZ  H31  C12  C11  119.22  3.000
 6HZ  C13  C12  C11  121.48  3.000
 6HZ  C14  C13  C12  120.49  3.000
 6HZ  C12  C13  C8   118.48  3.000
 6HZ  C14  C13  C8   121.03  3.000
 6HZ  H32  C14  H34  107.71  3.000
 6HZ  H32  C14  H33  106.80  3.000
 6HZ  H34  C14  H33  107.99  3.000
 6HZ  H32  C14  C13  111.47  3.000
 6HZ  H34  C14  C13  111.06  3.000
 6HZ  H33  C14  C13  111.60  3.000
 6HZ  N17  C15  O16  122.20  3.000
 6HZ  O16  C15  C10  120.39  3.000
 6HZ  N17  C15  C10  117.41  3.000
 6HZ  H37  C19  C20  126.36  3.000
 6HZ  H37  C19  C18  121.96  3.000
 6HZ  C20  C19  C18  111.68  3.000
 6HZ  H39  C21  H40  106.96  3.000
 6HZ  H39  C21  C20  112.15  3.000
 6HZ  H40  C21  C20  112.57  3.000
 6HZ  H39  C21  N17  111.46  3.000
 6HZ  H40  C21  N17  111.52  3.000
 6HZ  C20  C21  N17  102.28  3.000
 6HZ  H26  C4   C5   120.28  3.000
 6HZ  H26  C4   C3   119.90  3.000
 6HZ  C5   C4   C3   119.82  3.000
 6HZ  H29  C9   C10  119.80  3.000
 6HZ  H29  C9   C8   119.02  3.000
 6HZ  C10  C9   C8   121.17  3.000
 6HZ  C18  N17  C21  112.29  3.000
 6HZ  C21  N17  C15  120.33  3.000
 6HZ  C18  N17  C15  126.13  3.000
 6HZ  H36  C18  H35  107.17  3.000
 6HZ  H36  C18  N17  111.64  3.000
 6HZ  H35  C18  N17  112.41  3.000
 6HZ  H36  C18  C19  112.45  3.000
 6HZ  H35  C18  C19  111.13  3.000
 6HZ  N17  C18  C19  102.12  3.000
 6HZ  H38  C20  C21  122.22  3.000
 6HZ  H38  C20  C19  126.16  3.000
 6HZ  C21  C20  C19  111.62  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
 6HZ  CONST_01  C5   C6   C7   C2     0.00   0.0  0
 6HZ  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 6HZ  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 6HZ  CONST_06  C6   C7   C2   C3     0.00   0.0  0
 6HZ  CONST_07  C8   C7   C2   C3   180.00   0.0  0
 6HZ  CONST_08  C8   C7   C6   C5   180.00   0.0  0
 6HZ  CONST_11  C4   C5   C6   C7     0.00   0.0  0
 6HZ  CONST_12  C12  C13  C8   C7   180.00   0.0  0
 6HZ  CONST_13  C10  C9   C8   C7   180.00   0.0  0
 6HZ  CONST_14  C4   C3   C2   C7     0.00   0.0  0
 6HZ  CONST_15  C11  C12  C13  C8     0.00   0.0  0
 6HZ  CONST_16  C11  C10  C9   C8     0.00   0.0  0
 6HZ  CONST_17  C13  C8   C9   C10    0.00   0.0  0
 6HZ  CONST_18  C13  C12  C11  C10    0.00   0.0  0
 6HZ  CONST_19  C9   C8   C13  C12    0.00   0.0  0
 6HZ  CONST_20  C9   C10  C11  C12    0.00   0.0  0
 6HZ  CONST_21  C6   C7   C2   C1   180.00   0.0  0
 6HZ  CONST_22  C8   C7   C2   C1     0.00   0.0  0
 6HZ  CONST_23  C4   C3   C2   C1   180.00   0.0  0
 6HZ  CONST_24  C14  C13  C8   C7     0.00   0.0  0
 6HZ  CONST_25  C15  C10  C9   C8   180.00   0.0  0
 6HZ  CONST_26  C14  C13  C12  C11  180.00   0.0  0
 6HZ  CONST_27  C15  C10  C11  C12  180.00   0.0  0
 6HZ  CONST_28  C9   C8   C13  C14  180.00   0.0  0
 6HZ  CONST_29  C18  N17  C15  C10    0.00   0.0  0
 6HZ  CONST_30  C21  N17  C15  C10  180.00   0.0  0
 6HZ  CONST_31  H28  C6   C7   C2   180.00   0.0  0
 6HZ  CONST_32  H26  C4   C3   C2   180.00   0.0  0
 6HZ  CONST_33  H27  C5   C4   C3   180.00   0.0  0
 6HZ  CONST_34  H25  C3   C4   C5   180.00   0.0  0
 6HZ  CONST_35  H29  C9   C8   C7     0.00   0.0  0
 6HZ  CONST_36  H31  C12  C13  C8   180.00   0.0  0
 6HZ  CONST_37  H30  C11  C12  C13  180.00   0.0  0
 6HZ  CONST_38  O16  C15  N17  C21    0.00   0.0  0
 6HZ  CONST_39  C18  N17  C15  O16  180.00   0.0  0
 6HZ  Var_01    C21  N17  C18  C19    0.42  30.0  1
 6HZ  Var_02    N17  C21  C20  C19   -0.57  30.0  1
 6HZ  Var_03    C18  C19  C20  C21    0.89  30.0  1
 6HZ  Var_04    C20  C19  C18  N17   -0.80  30.0  1
 6HZ  Var_05    C20  C21  N17  C18    0.04  30.0  1
 6HZ  Var_06    N17  C15  C10  C11  -56.60  30.0  2
 6HZ  Var_07    H24  C1   C2   C3   125.62  30.0  2
 6HZ  Var_08    H33  C14  C13  C8    56.74  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
 6HZ  plan-1  C1   0.020
 6HZ  plan-1  C2   0.020
 6HZ  plan-1  C3   0.020
 6HZ  plan-1  C5   0.020
 6HZ  plan-1  C6   0.020
 6HZ  plan-1  C7   0.020
 6HZ  plan-1  C8   0.020
 6HZ  plan-1  C4   0.020
 6HZ  plan-1  H25  0.020
 6HZ  plan-1  H27  0.020
 6HZ  plan-1  H28  0.020
 6HZ  plan-1  H26  0.020
 6HZ  plan-2  C7   0.020
 6HZ  plan-2  C8   0.020
 6HZ  plan-2  C10  0.020
 6HZ  plan-2  C11  0.020
 6HZ  plan-2  C12  0.020
 6HZ  plan-2  C13  0.020
 6HZ  plan-2  C14  0.020
 6HZ  plan-2  C15  0.020
 6HZ  plan-2  C9   0.020
 6HZ  plan-2  H30  0.020
 6HZ  plan-2  H31  0.020
 6HZ  plan-2  H29  0.020
 6HZ  plan-3  C10  0.020
 6HZ  plan-3  C15  0.020
 6HZ  plan-3  C21  0.020
 6HZ  plan-3  O16  0.020
 6HZ  plan-3  N17  0.020
 6HZ  plan-3  C18  0.020

