# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 05:47:20 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 1-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1=CN(C=CC1=O)c2cccc(c2)c3ccccc3
#
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
 43G  43G  1-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one  ligand  33  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_43G
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
 43G  C    C  CR6   0   0.168  -3.9512  -0.1135  -0.7204
 43G  C1   C  CR16  0  -0.096  -2.7467  -0.7168  -0.5819
 43G  N    N  NR6   0  -0.550  -1.7452  -0.1276   0.1456
 43G  C2   C  CR16  0   0.031  -1.9534   1.0715   0.7302
 43G  C3   C  CR16  0  -0.498  -3.1380   1.7313   0.6189
 43G  C4   C  CR6   0   0.351  -4.2304   1.1792  -0.1173
 43G  O    O  O     0  -0.522  -5.3462   1.6991  -0.2726
 43G  O5   O  OH1   0  -0.629  -4.9313  -0.6822  -1.4368
 43G  C6   C  CR6   0   0.348  -0.4949  -0.7924   0.2941
 43G  C7   C  CR16  0  -0.367   0.6775  -0.0931   0.0508
 43G  C8   C  CR6   0   0.103   1.9150  -0.7155   0.2071
 43G  C9   C  CR16  0  -0.310   1.9432  -2.0577   0.5868
 43G  C10  C  CR16  0  -0.235   0.7658  -2.7541   0.8106
 43G  C11  C  CR16  0  -0.301  -0.4631  -2.1268   0.6749
 43G  C12  C  CR6   0   0.085   3.1631   0.0337  -0.0411
 43G  C13  C  CR16  0  -0.308   4.2580  -0.5840  -0.6477
 43G  C14  C  CR16  0  -0.240   5.4289   0.1216  -0.8823
 43G  C15  C  CR16  0  -0.263   5.5262   1.4572  -0.5143
 43G  C16  C  CR16  0  -0.240   4.4439   2.0813   0.0920
 43G  C17  C  CR16  0  -0.306   3.2730   1.3757   0.3266
 43G  H1   H  HCR6  0   0.318  -2.5160  -1.6633  -1.0491
 43G  H2   H  HCR6  0   0.321  -1.1332   1.4700   1.3092
 43G  H4   H  HCR6  0   0.280  -3.2512   2.6849   1.1156
 43G  H6   H  HOH1  0   0.465  -5.6868  -0.0735  -1.4053
 43G  H7   H  HCR6  0   0.285   0.6264   0.9318  -0.2955
 43G  H8   H  HCR6  0   0.264   2.8914  -2.5597   0.7291
 43G  H9   H  HCR6  0   0.271   0.8043  -3.7909   1.1163
 43G  H10  H  HCR6  0   0.285  -1.3790  -2.6654   0.8805
 43G  H11  H  HCR6  0   0.257   4.1907  -1.6189  -0.9597
 43G  H12  H  HCR6  0   0.260   6.2646  -0.3720  -1.3610
 43G  H13  H  HCR6  0   0.260   6.4394   2.0078  -0.6990
 43G  H14  H  HCR6  0   0.260   4.5133   3.1193   0.3904
 43G  H15  H  HCR6  0   0.256   2.4455   1.8704   0.8199

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
 43G  C15  C14  aromatic  1.389  0.020  1.389
 43G  C15  C16  aromatic  1.389  0.020  1.389
 43G  C14  C13  aromatic  1.387  0.020  1.387
 43G  C16  C17  aromatic  1.387  0.020  1.387
 43G  C13  C12  aromatic  1.396  0.020  1.396
 43G  C17  C12  aromatic  1.396  0.020  1.396
 43G  C12  C8   single    1.477  0.020  1.477
 43G  C8   C9   aromatic  1.395  0.020  1.395
 43G  C8   C7   aromatic  1.394  0.020  1.394
 43G  C9   C10  aromatic  1.386  0.020  1.386
 43G  C7   C6   aromatic  1.387  0.020  1.387
 43G  C10  C11  aromatic  1.386  0.020  1.386
 43G  C6   C11  aromatic  1.388  0.020  1.388
 43G  C6   N    single    1.424  0.020  1.424
 43G  N    C1   single    1.371  0.020  1.371
 43G  N    C2   single    1.350  0.020  1.350
 43G  C1   C    double    1.354  0.020  1.354
 43G  C2   C3   double    1.360  0.020  1.360
 43G  C    O5   single    1.341  0.020  1.341
 43G  C    C4   single    1.454  0.020  1.454
 43G  C3   C4   single    1.428  0.020  1.428
 43G  C4   O    double    1.241  0.020  1.241
 43G  C1   H1   single    0.930  0.020  1.080
 43G  C2   H2   single    0.930  0.020  1.080
 43G  C3   H4   single    0.930  0.020  1.080
 43G  O5   H6   single    0.850  0.020  0.980
 43G  C7   H7   single    0.930  0.020  1.080
 43G  C9   H8   single    0.930  0.020  1.080
 43G  C10  H9   single    0.930  0.020  1.080
 43G  C11  H10  single    0.930  0.020  1.080
 43G  C13  H11  single    0.930  0.020  1.080
 43G  C14  H12  single    0.930  0.020  1.080
 43G  C15  H13  single    0.930  0.020  1.080
 43G  C16  H14  single    0.930  0.020  1.080
 43G  C17  H15  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
 43G  O5   C    C4   117.29  3.000
 43G  C4   C    C1   121.64  3.000
 43G  O5   C    C1   121.06  3.000
 43G  H1   C1   N    116.74  3.000
 43G  H1   C1   C    122.41  3.000
 43G  N    C1   C    120.83  3.000
 43G  C6   N    C2   120.33  3.000
 43G  C2   N    C1   119.92  3.000
 43G  C6   N    C1   119.75  3.000
 43G  H2   C2   C3   121.74  3.000
 43G  H2   C2   N    116.27  3.000
 43G  C3   C2   N    121.97  3.000
 43G  H4   C3   C4   119.84  3.000
 43G  H4   C3   C2   118.77  3.000
 43G  C4   C3   C2   121.38  3.000
 43G  O    C4   C3   126.19  3.000
 43G  O    C4   C    119.57  3.000
 43G  C3   C4   C    114.25  3.000
 43G  H6   O5   C    106.59  3.000
 43G  C11  C6   C7   120.91  3.000
 43G  C11  C6   N    119.84  3.000
 43G  C7   C6   N    119.25  3.000
 43G  H7   C7   C8   120.02  3.000
 43G  H7   C7   C6   119.57  3.000
 43G  C8   C7   C6   120.38  3.000
 43G  C12  C8   C9   121.11  3.000
 43G  C9   C8   C7   118.56  3.000
 43G  C12  C8   C7   120.32  3.000
 43G  H8   C9   C10  119.34  3.000
 43G  H8   C9   C8   119.98  3.000
 43G  C10  C9   C8   120.67  3.000
 43G  H9   C10  C11  119.53  3.000
 43G  H9   C10  C9   119.80  3.000
 43G  C11  C10  C9   120.65  3.000
 43G  H10  C11  C10  120.43  3.000
 43G  H10  C11  C6   120.74  3.000
 43G  C10  C11  C6   118.82  3.000
 43G  C17  C12  C13  118.57  3.000
 43G  C17  C12  C8   120.67  3.000
 43G  C13  C12  C8   120.76  3.000
 43G  H11  C13  C14  119.33  3.000
 43G  H11  C13  C12  119.95  3.000
 43G  C14  C13  C12  120.70  3.000
 43G  H12  C14  C15  120.11  3.000
 43G  H12  C14  C13  119.65  3.000
 43G  C15  C14  C13  120.23  3.000
 43G  H13  C15  C16  120.23  3.000
 43G  H13  C15  C14  120.21  3.000
 43G  C16  C15  C14  119.56  3.000
 43G  H14  C16  C17  119.70  3.000
 43G  H14  C16  C15  120.10  3.000
 43G  C17  C16  C15  120.20  3.000
 43G  H15  C17  C16  119.32  3.000
 43G  H15  C17  C12  119.93  3.000
 43G  C16  C17  C12  120.73  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
 43G  CONST_01  C12  C8   C7   C6   180.00   0.0  0
 43G  CONST_02  C9   C8   C7   C6     0.00   0.0  0
 43G  CONST_03  C9   C10  C11  C6     0.00   0.0  0
 43G  CONST_06  C10  C9   C8   C7     0.00   0.0  0
 43G  CONST_07  C10  C11  C6   C7     0.00   0.0  0
 43G  CONST_08  C14  C13  C12  C8   180.00   0.0  0
 43G  CONST_09  C16  C17  C12  C8   180.00   0.0  0
 43G  CONST_10  C11  C10  C9   C8     0.00   0.0  0
 43G  CONST_11  C11  C6   C7   C8     0.00   0.0  0
 43G  CONST_14  C12  C8   C9   C10  180.00   0.0  0
 43G  CONST_15  C15  C14  C13  C12    0.00   0.0  0
 43G  CONST_16  C15  C16  C17  C12    0.00   0.0  0
 43G  CONST_17  C16  C15  C14  C13    0.00   0.0  0
 43G  CONST_18  C16  C17  C12  C13    0.00   0.0  0
 43G  CONST_19  C17  C16  C15  C14    0.00   0.0  0
 43G  CONST_20  C17  C12  C13  C14    0.00   0.0  0
 43G  CONST_21  C8   C7   C6   N    180.00   0.0  0
 43G  CONST_22  C10  C11  C6   N    180.00   0.0  0
 43G  CONST_23  H7   C7   C6   N      0.00   0.0  0
 43G  CONST_24  H10  C11  C6   N      0.00   0.0  0
 43G  CONST_25  H9   C10  C11  C6   180.00   0.0  0
 43G  CONST_26  H8   C9   C8   C7   180.00   0.0  0
 43G  CONST_27  H11  C13  C12  C8     0.00   0.0  0
 43G  CONST_28  H15  C17  C12  C8     0.00   0.0  0
 43G  CONST_29  H12  C14  C13  C12  180.00   0.0  0
 43G  CONST_30  H14  C16  C17  C12  180.00   0.0  0
 43G  CONST_31  H13  C15  C14  C13  180.00   0.0  0
 43G  Var_01    C7   C6   N    C1   131.19  30.0  3

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
 43G  plan-1  C    0.020
 43G  plan-1  C1   0.020
 43G  plan-1  N    0.020
 43G  plan-1  C2   0.020
 43G  plan-1  C3   0.020
 43G  plan-1  C4   0.020
 43G  plan-1  O    0.020
 43G  plan-1  O5   0.020
 43G  plan-1  C6   0.020
 43G  plan-1  H1   0.020
 43G  plan-1  H2   0.020
 43G  plan-1  H4   0.020
 43G  plan-2  N    0.020
 43G  plan-2  C6   0.020
 43G  plan-2  C7   0.020
 43G  plan-2  C8   0.020
 43G  plan-2  C9   0.020
 43G  plan-2  C10  0.020
 43G  plan-2  C11  0.020
 43G  plan-2  C12  0.020
 43G  plan-2  H7   0.020
 43G  plan-2  H8   0.020
 43G  plan-2  H9   0.020
 43G  plan-2  H10  0.020
 43G  plan-3  C8   0.020
 43G  plan-3  C12  0.020
 43G  plan-3  C13  0.020
 43G  plan-3  C14  0.020
 43G  plan-3  C15  0.020
 43G  plan-3  C16  0.020
 43G  plan-3  C17  0.020
 43G  plan-3  H11  0.020
 43G  plan-3  H12  0.020
 43G  plan-3  H13  0.020
 43G  plan-3  H14  0.020
 43G  plan-3  H15  0.020

