# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 01:06:05 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 1-[3'-(trifluoromethyl)[1,1'-biphenyl]-2-yl]-1,3-dihydro-2H-pyrrol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cccc(c1)c2ccccc2N3C=CCC3=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
 H2M  H2M  1-[3'-(trifluoromethyl)[1,1'-biphenyl]-2-yl]-1,3-dihydro-2H-pyrrol-2-one  ligand  34  22  .  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_H2M
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
 H2M  C4   C  CR6   0   0.285   2.3135   0.6822  -0.1214
 H2M  C5   C  CR16  0  -0.270   3.4295   1.4928   0.0466
 H2M  C6   C  CR16  0  -0.267   3.3169   2.8693  -0.0705
 H2M  C7   C  CR16  0  -0.238   2.0786   3.4388  -0.3319
 H2M  C8   C  CR16  0  -0.311   0.9659   2.6282  -0.4970
 H2M  C10  C  CR6   0   0.071  -0.1256   0.3981  -0.6509
 H2M  C13  C  CR16  0  -0.286  -2.3980  -1.1624  -1.1085
 H2M  C15  C  CR16  0  -0.318  -1.2888   0.6159   0.0809
 H2M  C2   C  CR5   0   0.521   1.8080  -1.4657   0.9737
 H2M  C1   C  CH2   0  -0.586   2.2620  -2.8958   0.7613
 H2M  N    N  NR5   0  -0.623   2.4501  -0.7132   0.0198
 H2M  C3   C  CR15  0   0.025   3.3125  -1.5189  -0.7438
 H2M  C    C  CR15  0  -0.370   3.2422  -2.7907  -0.3619
 H2M  C9   C  CR6   0   0.088   1.0652   1.2406  -0.4128
 H2M  C14  C  CR6   0  -0.183  -2.4179  -0.1582  -0.1469
 H2M  C16  C  CT    0   1.053  -3.6842   0.1132   0.6024
 H2M  F2   F  F     0  -0.305  -3.4737   0.7593   1.7537
 H2M  F1   F  F     0  -0.316  -4.5260   0.8723  -0.1177
 H2M  F    F  F     0  -0.310  -4.3461  -1.0123   0.8990
 H2M  C12  C  CR16  0  -0.224  -1.2412  -1.3806  -1.8394
 H2M  C11  C  CR16  0  -0.287  -0.1133  -0.6059  -1.6160
 H2M  H1   H  HCR6  0   0.274   4.3850   1.0423   0.2845
 H2M  H2   H  HCR6  0   0.266   4.1906   3.4940   0.0581
 H2M  H3   H  HCR6  0   0.265   1.9787   4.5127  -0.4146
 H2M  H4   H  HCR6  0   0.262   0.0069   3.0763  -0.7256
 H2M  H5   H  HCR6  0   0.275  -3.2704  -1.7744  -1.2961
 H2M  H6   H  HCR6  0   0.269  -1.2921   1.3863   0.8407
 H2M  H7   H  HCH2  0   0.296   2.6918  -3.2945   1.6839
 H2M  H8   H  HCH2  0   0.295   1.4001  -3.5264   0.5230
 H2M  H9   H  HCR5  0   0.296   3.9004  -1.0663  -1.5280
 H2M  H10  H  HCR5  0   0.269   3.7905  -3.6125  -0.7928
 H2M  H11  H  HCR6  0   0.270  -1.2209  -2.1558  -2.5931
 H2M  H12  H  HCR6  0   0.263   0.7746  -0.7763  -2.2114
 H2M  O    O  O     0  -0.448   1.0489  -1.0331   1.8127

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
 H2M  C7   C8   aromatic  1.387  0.020  1.387
 H2M  C7   C6   aromatic  1.388  0.020  1.388
 H2M  C8   C9   aromatic  1.394  0.020  1.394
 H2M  C6   C5   aromatic  1.386  0.020  1.386
 H2M  F2   C16  single    1.337  0.020  1.337
 H2M  C9   C10  single    1.478  0.020  1.478
 H2M  C9   C4   aromatic  1.398  0.020  1.398
 H2M  F    C16  single    1.339  0.020  1.339
 H2M  C16  C14  single    1.496  0.020  1.496
 H2M  C16  F1   single    1.343  0.020  1.343
 H2M  C15  C10  aromatic  1.391  0.020  1.391
 H2M  C15  C14  aromatic  1.388  0.020  1.388
 H2M  C5   C4   aromatic  1.390  0.020  1.390
 H2M  C10  C11  aromatic  1.393  0.020  1.393
 H2M  C14  C13  aromatic  1.391  0.020  1.391
 H2M  C11  C12  aromatic  1.386  0.020  1.386
 H2M  C4   N    single    1.409  0.020  1.409
 H2M  C13  C12  aromatic  1.386  0.020  1.386
 H2M  O    C2   double    1.211  0.020  1.211
 H2M  N    C2   single    1.374  0.020  1.374
 H2M  N    C3   single    1.406  0.020  1.406
 H2M  C2   C1   single    1.515  0.020  1.515
 H2M  C3   C    double    1.330  0.020  1.330
 H2M  C1   C    single    1.495  0.020  1.495
 H2M  C5   H1   single    0.930  0.020  1.080
 H2M  C6   H2   single    0.930  0.020  1.080
 H2M  C7   H3   single    0.930  0.020  1.080
 H2M  C8   H4   single    0.930  0.020  1.080
 H2M  C13  H5   single    0.930  0.020  1.080
 H2M  C15  H6   single    0.930  0.020  1.080
 H2M  C1   H7   single    0.970  0.020  1.090
 H2M  C1   H8   single    0.970  0.020  1.090
 H2M  C3   H9   single    0.930  0.020  1.080
 H2M  C    H10  single    0.930  0.020  1.080
 H2M  C12  H11  single    0.930  0.020  1.080
 H2M  C11  H12  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
 H2M  C9   C4   N    120.19  3.000
 H2M  N    C4   C5   119.19  3.000
 H2M  C9   C4   C5   120.62  3.000
 H2M  H1   C5   C6   120.23  3.000
 H2M  H1   C5   C4   119.51  3.000
 H2M  C6   C5   C4   120.26  3.000
 H2M  H2   C6   C7   120.40  3.000
 H2M  H2   C6   C5   119.86  3.000
 H2M  C7   C6   C5   119.73  3.000
 H2M  H3   C7   C8   119.81  3.000
 H2M  H3   C7   C6   120.28  3.000
 H2M  C8   C7   C6   119.90  3.000
 H2M  H4   C8   C9   119.20  3.000
 H2M  H4   C8   C7   119.60  3.000
 H2M  C9   C8   C7   121.18  3.000
 H2M  C11  C10  C9   121.02  3.000
 H2M  C11  C10  C15  119.00  3.000
 H2M  C9   C10  C15  119.97  3.000
 H2M  H5   C13  C12  119.51  3.000
 H2M  H5   C13  C14  121.12  3.000
 H2M  C12  C13  C14  119.37  3.000
 H2M  H6   C15  C14  120.66  3.000
 H2M  H6   C15  C10  118.90  3.000
 H2M  C14  C15  C10  120.43  3.000
 H2M  N    C2   C1   106.23  3.000
 H2M  C1   C2   O    128.45  3.000
 H2M  N    C2   O    125.32  3.000
 H2M  H8   C1   H7   106.46  3.000
 H2M  H8   C1   C    113.17  3.000
 H2M  H7   C1   C    113.71  3.000
 H2M  H8   C1   C2   109.78  3.000
 H2M  H7   C1   C2   110.10  3.000
 H2M  C    C1   C2   103.62  3.000
 H2M  C3   N    C2   110.48  3.000
 H2M  C3   N    C4   124.93  3.000
 H2M  C2   N    C4   124.51  3.000
 H2M  H9   C3   C    129.67  3.000
 H2M  H9   C3   N    119.24  3.000
 H2M  C    C3   N    111.08  3.000
 H2M  H10  C    C3   125.98  3.000
 H2M  H10  C    C1   125.49  3.000
 H2M  C3   C    C1   108.53  3.000
 H2M  C10  C9   C8   120.02  3.000
 H2M  C10  C9   C4   121.68  3.000
 H2M  C8   C9   C4   118.29  3.000
 H2M  C16  C14  C15  120.35  3.000
 H2M  C15  C14  C13  120.31  3.000
 H2M  C16  C14  C13  119.30  3.000
 H2M  F    C16  F1   106.50  3.000
 H2M  F1   C16  F2   106.69  3.000
 H2M  F    C16  F2   107.06  3.000
 H2M  F1   C16  C14  111.38  3.000
 H2M  F    C16  C14  112.14  3.000
 H2M  F2   C16  C14  112.69  3.000
 H2M  H11  C12  C11  119.84  3.000
 H2M  H11  C12  C13  119.75  3.000
 H2M  C11  C12  C13  120.41  3.000
 H2M  H12  C11  C12  119.39  3.000
 H2M  H12  C11  C10  120.12  3.000
 H2M  C12  C11  C10  120.48  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
 H2M  CONST_01  C7   C8   C9   C4     0.00   0.0  0
 H2M  CONST_04  C7   C6   C5   C4     0.00   0.0  0
 H2M  CONST_05  C8   C7   C6   C5     0.00   0.0  0
 H2M  CONST_06  C8   C9   C4   C5     0.00   0.0  0
 H2M  CONST_07  C10  C9   C4   C5   180.00   0.0  0
 H2M  CONST_08  C9   C8   C7   C6     0.00   0.0  0
 H2M  CONST_09  C9   C4   C5   C6     0.00   0.0  0
 H2M  CONST_10  C10  C9   C8   C7   180.00   0.0  0
 H2M  CONST_13  C13  C14  C15  C10    0.00   0.0  0
 H2M  CONST_14  C13  C12  C11  C10    0.00   0.0  0
 H2M  CONST_15  C12  C11  C10  C15    0.00   0.0  0
 H2M  CONST_16  C12  C13  C14  C15    0.00   0.0  0
 H2M  CONST_17  C14  C15  C10  C9   180.00   0.0  0
 H2M  CONST_18  C12  C11  C10  C9   180.00   0.0  0
 H2M  CONST_19  C11  C10  C15  C14    0.00   0.0  0
 H2M  CONST_20  C11  C12  C13  C14    0.00   0.0  0
 H2M  CONST_21  N    C4   C5   C6   180.00   0.0  0
 H2M  CONST_22  N    C4   C9   C8   180.00   0.0  0
 H2M  CONST_23  N    C4   C9   C10    0.00   0.0  0
 H2M  CONST_24  C1   C2   N    C4   180.00   0.0  0
 H2M  CONST_25  C3   N    C2   C1     0.00   0.0  0
 H2M  CONST_26  C16  C14  C15  C10  180.00   0.0  0
 H2M  CONST_27  C12  C13  C14  C16  180.00   0.0  0
 H2M  CONST_28  O    C2   N    C4     0.00   0.0  0
 H2M  CONST_29  C3   N    C2   O    180.00   0.0  0
 H2M  CONST_30  H4   C8   C9   C4   180.00   0.0  0
 H2M  CONST_31  H2   C6   C5   C4   180.00   0.0  0
 H2M  CONST_32  H3   C7   C6   C5   180.00   0.0  0
 H2M  CONST_33  H1   C5   C6   C7   180.00   0.0  0
 H2M  CONST_34  H11  C12  C11  C10  180.00   0.0  0
 H2M  CONST_35  H6   C15  C14  C13  180.00   0.0  0
 H2M  CONST_36  H12  C11  C12  C13  180.00   0.0  0
 H2M  CONST_37  H5   C13  C14  C15  180.00   0.0  0
 H2M  Var_01    C    C3   N    C4   178.66  30.0  1
 H2M  Var_02    C2   N    C4   C5   117.70  30.0  2
 H2M  Var_03    C3   C    C1   C2    -1.14  30.0  1
 H2M  Var_04    N    C3   C    C1    -0.30  30.0  1
 H2M  Var_05    C    C1   C2   N      2.17  30.0  1
 H2M  Var_06    F2   C16  C14  C13  159.49  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
 H2M  plan-1  C4   0.020
 H2M  plan-1  C5   0.020
 H2M  plan-1  C6   0.020
 H2M  plan-1  C7   0.020
 H2M  plan-1  C8   0.020
 H2M  plan-1  C10  0.020
 H2M  plan-1  N    0.020
 H2M  plan-1  C9   0.020
 H2M  plan-1  H1   0.020
 H2M  plan-1  H2   0.020
 H2M  plan-1  H3   0.020
 H2M  plan-1  H4   0.020
 H2M  plan-2  C10  0.020
 H2M  plan-2  C13  0.020
 H2M  plan-2  C15  0.020
 H2M  plan-2  C9   0.020
 H2M  plan-2  C14  0.020
 H2M  plan-2  C16  0.020
 H2M  plan-2  C12  0.020
 H2M  plan-2  C11  0.020
 H2M  plan-2  H5   0.020
 H2M  plan-2  H6   0.020
 H2M  plan-2  H11  0.020
 H2M  plan-2  H12  0.020
 H2M  plan-3  C4   0.020
 H2M  plan-3  C2   0.020
 H2M  plan-3  C1   0.020
 H2M  plan-3  N    0.020
 H2M  plan-3  C3   0.020
 H2M  plan-3  O    0.020

