# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 00:49:26 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 1-(4'-methyl[1,1'-biphenyl]-2-yl)pyrrolidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)c2ccccc2N3CCCC3=O
#
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
 H31  H31  1-(4'-methyl[1,1'-biphenyl]-2-yl)pyrrolidin-2-one  ligand  36  19  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H31
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
 H31  C4   C  CR6   0   0.036  -0.8238  -0.9295   0.0377
 H31  C5   C  CR16  0  -0.275  -1.7053  -1.4726  -0.8942
 H31  C6   C  CR16  0  -0.285  -3.0506  -1.1360  -0.8795
 H31  C7   C  CR6   0   0.072   0.6091  -1.2947   0.0166
 H31  C8   C  CR16  0  -0.317   0.9915  -2.6320   0.1179
 H31  C10  C  CR16  0  -0.275   3.3132  -2.0227   0.0334
 H31  C13  C  CH2   0  -0.270   0.6729   1.5288  -1.5255
 H31  C15  C  CH2   0  -0.583   0.8301   3.2644   0.1296
 H31  C16  C  C     0   0.518   1.3853   1.9700   0.6782
 H31  C14  C  CH2   0  -0.481   0.8000   3.0466  -1.3791
 H31  N    N  NT    0  -0.580   1.2708   1.0340  -0.2933
 H31  C12  C  CR6   0   0.287   1.6096  -0.3251  -0.1087
 H31  C11  C  CR16  0  -0.265   2.9503  -0.6908  -0.0941
 H31  C9   C  CR16  0  -0.236   2.3291  -2.9969   0.1308
 H31  C3   C  CR16  0  -0.276  -1.3310  -0.0515   0.9936
 H31  C2   C  CR16  0  -0.285  -2.6772   0.2804   1.0054
 H31  C1   C  CR6   0   0.090  -3.5599  -0.2485   0.0656
 H31  C    C  CH3   0  -0.723  -5.0095   0.1395   0.0569
 H31  H1   H  HCR6  0   0.251  -1.3349  -2.1574  -1.6478
 H31  H2   H  HCR6  0   0.248  -3.7133  -1.5717  -1.6181
 H31  H3   H  HCR6  0   0.257   0.2266  -3.3929   0.2110
 H31  H4   H  HCR6  0   0.261   4.3596  -2.2972   0.0467
 H31  H5   H  HCH2  0   0.245  -0.3712   1.2136  -1.6062
 H31  H6   H  HCH2  0   0.257   1.2094   1.1408  -2.3914
 H31  H7   H  HCH2  0   0.272  -0.1756   3.3997   0.5399
 H31  H8   H  HCH2  0   0.276   1.4274   4.1181   0.4472
 H31  H9   H  HCH2  0   0.252   1.7348   3.3862  -1.8260
 H31  H10  H  HCH2  0   0.259  -0.0164   3.5702  -1.8722
 H31  H11  H  HCR6  0   0.264   3.7082   0.0745  -0.2009
 H31  H12  H  HCR6  0   0.261   2.6006  -4.0402   0.2226
 H31  H13  H  HCR6  0   0.249  -0.6784   0.3586   1.7547
 H31  H14  H  HCR6  0   0.248  -3.0487   0.9562   1.7668
 H31  H15  H  HCH3  0   0.249  -5.1876   0.9681  -0.6322
 H31  H16  H  HCH3  0   0.244  -5.6425  -0.6875  -0.2649
 H31  H17  H  HCH3  0   0.244  -5.3449   0.4596   1.0427
 H31  O    O  O     0  -0.486   1.8255   1.7716   1.7964

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
 H31  C9   C8   aromatic  1.387  0.020  1.387
 H31  C9   C10  aromatic  1.388  0.020  1.388
 H31  C8   C7   aromatic  1.395  0.020  1.395
 H31  C10  C11  aromatic  1.386  0.020  1.386
 H31  C3   C2   aromatic  1.387  0.020  1.387
 H31  C3   C4   aromatic  1.394  0.020  1.394
 H31  C7   C4   single    1.479  0.020  1.479
 H31  C7   C12  aromatic  1.399  0.020  1.399
 H31  C2   C1   aromatic  1.394  0.020  1.394
 H31  C4   C5   aromatic  1.393  0.020  1.393
 H31  C1   C    single    1.501  0.020  1.501
 H31  C1   C6   aromatic  1.393  0.020  1.393
 H31  C5   C6   aromatic  1.387  0.020  1.387
 H31  C11  C12  aromatic  1.390  0.020  1.390
 H31  C12  N    single    1.413  0.020  1.413
 H31  O    C16  double    1.218  0.020  1.218
 H31  N    C16  single    1.354  0.020  1.354
 H31  N    C13  single    1.456  0.020  1.456
 H31  C16  C15  single    1.512  0.020  1.512
 H31  C13  C14  single    1.530  0.020  1.530
 H31  C15  C14  single    1.525  0.020  1.525
 H31  C5   H1   single    0.930  0.020  1.080
 H31  C6   H2   single    0.930  0.020  1.080
 H31  C8   H3   single    0.930  0.020  1.080
 H31  C10  H4   single    0.930  0.020  1.080
 H31  C13  H5   single    0.970  0.020  1.090
 H31  C13  H6   single    0.970  0.020  1.090
 H31  C15  H7   single    0.970  0.020  1.090
 H31  C15  H8   single    0.970  0.020  1.090
 H31  C14  H9   single    0.970  0.020  1.090
 H31  C14  H10  single    0.970  0.020  1.090
 H31  C11  H11  single    0.930  0.020  1.080
 H31  C9   H12  single    0.930  0.020  1.080
 H31  C3   H13  single    0.930  0.020  1.080
 H31  C2   H14  single    0.930  0.020  1.080
 H31  C    H15  single    0.970  0.020  1.090
 H31  C    H16  single    0.970  0.020  1.090
 H31  C    H17  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
 H31  C3   C4   C7   121.20  3.000
 H31  C7   C4   C5   120.49  3.000
 H31  C3   C4   C5   118.31  3.000
 H31  H1   C5   C6   119.50  3.000
 H31  H1   C5   C4   119.69  3.000
 H31  C6   C5   C4   120.80  3.000
 H31  H2   C6   C1   119.67  3.000
 H31  H2   C6   C5   119.23  3.000
 H31  C1   C6   C5   121.10  3.000
 H31  C12  C7   C8   118.36  3.000
 H31  C12  C7   C4   121.54  3.000
 H31  C8   C7   C4   120.10  3.000
 H31  H3   C8   C9   119.71  3.000
 H31  H3   C8   C7   119.10  3.000
 H31  C9   C8   C7   121.17  3.000
 H31  H4   C10  C9   120.45  3.000
 H31  H4   C10  C11  119.87  3.000
 H31  C9   C10  C11  119.67  3.000
 H31  H6   C13  H5   107.98  3.000
 H31  H6   C13  N    110.43  3.000
 H31  H5   C13  N    110.88  3.000
 H31  H6   C13  C14  112.84  3.000
 H31  H5   C13  C14  111.86  3.000
 H31  N    C13  C14  102.83  3.000
 H31  H8   C15  H7   107.32  3.000
 H31  H8   C15  C14  114.29  3.000
 H31  H7   C15  C14  111.75  3.000
 H31  H8   C15  C16  111.34  3.000
 H31  H7   C15  C16  107.90  3.000
 H31  C14  C15  C16  104.13  3.000
 H31  N    C16  O    125.22  3.000
 H31  N    C16  C15  107.49  3.000
 H31  O    C16  C15  127.26  3.000
 H31  H10  C14  H9   107.92  3.000
 H31  H10  C14  C15  113.23  3.000
 H31  H9   C14  C15  110.14  3.000
 H31  H10  C14  C13  111.81  3.000
 H31  H9   C14  C13  109.94  3.000
 H31  C15  C14  C13  103.77  3.000
 H31  C12  N    C16  123.44  3.000
 H31  C16  N    C13  114.01  3.000
 H31  C12  N    C13  122.40  3.000
 H31  C11  C12  N    119.07  3.000
 H31  N    C12  C7   120.46  3.000
 H31  C11  C12  C7   120.44  3.000
 H31  H11  C11  C12  119.24  3.000
 H31  H11  C11  C10  120.33  3.000
 H31  C12  C11  C10  120.42  3.000
 H31  H12  C9   C10  120.31  3.000
 H31  H12  C9   C8   119.78  3.000
 H31  C10  C9   C8   119.90  3.000
 H31  H13  C3   C2   119.23  3.000
 H31  H13  C3   C4   120.08  3.000
 H31  C2   C3   C4   120.67  3.000
 H31  H14  C2   C1   119.57  3.000
 H31  H14  C2   C3   119.21  3.000
 H31  C1   C2   C3   121.22  3.000
 H31  C    C1   C2   121.17  3.000
 H31  C    C1   C6   120.93  3.000
 H31  C2   C1   C6   117.89  3.000
 H31  H17  C    H16  108.13  3.000
 H31  H17  C    H15  107.32  3.000
 H31  H16  C    H15  107.13  3.000
 H31  H17  C    C1   111.60  3.000
 H31  H16  C    C1   111.50  3.000
 H31  H15  C    C1   110.93  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
 H31  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 H31  CONST_02  C9   C8   C7   C4   180.00   0.0  0
 H31  CONST_03  C11  C12  C7   C4   180.00   0.0  0
 H31  CONST_04  C1   C6   C5   C4     0.00   0.0  0
 H31  CONST_05  C2   C3   C4   C5     0.00   0.0  0
 H31  CONST_08  C2   C1   C6   C5     0.00   0.0  0
 H31  CONST_09  C3   C2   C1   C6     0.00   0.0  0
 H31  CONST_10  C3   C4   C5   C6     0.00   0.0  0
 H31  CONST_11  C7   C4   C5   C6   180.00   0.0  0
 H31  CONST_12  C10  C9   C8   C7     0.00   0.0  0
 H31  CONST_13  C2   C3   C4   C7   180.00   0.0  0
 H31  CONST_14  C10  C11  C12  C7     0.00   0.0  0
 H31  CONST_15  C11  C10  C9   C8     0.00   0.0  0
 H31  CONST_17  C11  C12  C7   C8     0.00   0.0  0
 H31  CONST_18  C9   C8   C7   C12    0.00   0.0  0
 H31  CONST_20  C9   C10  C11  C12    0.00   0.0  0
 H31  CONST_21  N    C12  C7   C4     0.00   0.0  0
 H31  CONST_22  N    C12  C7   C8   180.00   0.0  0
 H31  CONST_23  N    C12  C11  C10  180.00   0.0  0
 H31  CONST_24  C15  C16  N    C13    0.00   0.0  0
 H31  CONST_25  C12  N    C16  C15  180.00   0.0  0
 H31  CONST_26  C    C1   C6   C5   180.00   0.0  0
 H31  CONST_27  C    C1   C2   C3   180.00   0.0  0
 H31  CONST_28  O    C16  N    C13  180.00   0.0  0
 H31  CONST_29  C12  N    C16  O      0.00   0.0  0
 H31  CONST_30  H14  C2   C3   C4   180.00   0.0  0
 H31  CONST_31  H3   C8   C7   C4     0.00   0.0  0
 H31  CONST_32  H2   C6   C5   C4   180.00   0.0  0
 H31  CONST_33  H13  C3   C4   C5   180.00   0.0  0
 H31  CONST_34  H12  C9   C8   C7   180.00   0.0  0
 H31  CONST_35  H1   C5   C4   C7     0.00   0.0  0
 H31  CONST_36  H11  C11  C12  C7   180.00   0.0  0
 H31  CONST_37  H4   C10  C9   C8   180.00   0.0  0
 H31  Var_01    C16  N    C12  C7   105.82  30.0  2
 H31  Var_02    C16  C15  C14  C13   26.59  30.0  1
 H31  Var_03    N    C13  C14  C15  -26.21  30.0  1
 H31  Var_04    C14  C13  N    C16   16.99  30.0  1
 H31  Var_05    N    C16  C15  C14  -17.15  30.0  1
 H31  Var_06    H15  C    C1   C6   -85.08  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
 H31  plan-1  C4   0.020
 H31  plan-1  C7   0.020
 H31  plan-1  C8   0.020
 H31  plan-1  C10  0.020
 H31  plan-1  N    0.020
 H31  plan-1  C12  0.020
 H31  plan-1  C11  0.020
 H31  plan-1  C9   0.020
 H31  plan-1  H3   0.020
 H31  plan-1  H4   0.020
 H31  plan-1  H11  0.020
 H31  plan-1  H12  0.020
 H31  plan-2  C4   0.020
 H31  plan-2  C5   0.020
 H31  plan-2  C6   0.020
 H31  plan-2  C7   0.020
 H31  plan-2  C3   0.020
 H31  plan-2  C2   0.020
 H31  plan-2  C1   0.020
 H31  plan-2  C    0.020
 H31  plan-2  H1   0.020
 H31  plan-2  H2   0.020
 H31  plan-2  H13  0.020
 H31  plan-2  H14  0.020
 H31  plan-3  C13  0.020
 H31  plan-3  C15  0.020
 H31  plan-3  C16  0.020
 H31  plan-3  N    0.020
 H31  plan-3  C12  0.020
 H31  plan-3  O    0.020

