# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 08:36:32 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: N-[3-(dimethylaminomethyl)phenyl]-2-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
#
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
 F9A  F9A  N-[3-(dimethylaminomethyl)phenyl]-2-(trifluoromethyl)benzamide  ligand  40  23  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_F9A
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
 F9A  O     O  O     0  -0.445   0.3891   0.6628   0.9439
 F9A  F1    F  F     0  -0.303   3.5597   1.9091  -1.9638
 F9A  N1    N  NH1   0  -0.731   0.0944  -1.3570  -0.0792
 F9A  C2    C  CR6   0  -0.220   3.1869   0.2881  -0.2995
 F9A  F2    F  F     0  -0.310   2.4138   2.5177  -0.2566
 F9A  C3    C  CR6   0  -0.034   2.3128  -0.5909   0.3469
 F9A  F3    F  F     0  -0.313   1.5480   1.1997  -1.7266
 F9A  C4    C  CR16  0  -0.259   2.8291  -1.6942   1.0159
 F9A  C5    C  CR16  0  -0.232   4.1976  -1.9187   1.0625
 F9A  C6    C  CR16  0  -0.238   5.0603  -1.0417   0.4280
 F9A  C7    C  CR16  0  -0.280   4.5549   0.0541  -0.2574
 F9A  C8    C  C     0   0.469   0.8329  -0.3449   0.4283
 F9A  C9    C  CR6   0   0.389  -1.2979  -1.5134  -0.1113
 F9A  C10   C  CR16  0  -0.346  -2.2031  -0.5751   0.3770
 F9A  C11   C  CR6   0   0.098  -3.5732  -0.8185   0.3007
 F9A  C12   C  CR16  0  -0.330  -4.0373  -1.9954  -0.2696
 F9A  C13   C  CR16  0  -0.230  -3.1338  -2.9329  -0.7556
 F9A  C14   C  CR16  0  -0.360  -1.7744  -2.6989  -0.6795
 F9A  C15   C  CH2   0  -0.322  -4.5394   0.1905   0.8680
 F9A  C16   C  CH3   0  -0.519  -4.3987   1.7560  -0.9425
 F9A  C17   C  CH3   0  -0.521  -5.0029   2.5032   1.2436
 F9A  HN1   H  HNH1  0   0.425   0.6122  -2.1075  -0.5124
 F9A  H4    H  HCR6  0   0.281   2.1594  -2.3776   1.5225
 F9A  H5    H  HCR6  0   0.276   4.5835  -2.7779   1.5938
 F9A  H6    H  HCR6  0   0.276   6.1284  -1.2088   0.4552
 F9A  H7    H  HCR6  0   0.280   5.2435   0.7173  -0.7620
 F9A  H10   H  HCR6  0   0.271  -1.8645   0.3541   0.8049
 F9A  H12   H  HCR6  0   0.249  -5.1022  -2.1807  -0.3397
 F9A  H13   H  HCR6  0   0.259  -3.4915  -3.8512  -1.2025
 F9A  H14   H  HCR6  0   0.269  -1.0764  -3.4335  -1.0645
 F9A  H15   H  HCH2  0   0.252  -4.4988   0.1354   1.9608
 F9A  H15A  H  HCH2  0   0.210  -5.5671  -0.0961   0.5851
 F9A  H16   H  HCH3  0   0.193  -5.4332   1.5853  -1.2808
 F9A  H16A  H  HCH3  0   0.233  -4.1268   2.7791  -1.2039
 F9A  H16B  H  HCH3  0   0.237  -3.7488   1.0871  -1.5069
 F9A  H17   H  HCH3  0   0.234  -4.8123   2.3740   2.3099
 F9A  H17A  H  HCH3  0   0.234  -4.7141   3.5195   0.9727
 F9A  H17B  H  HCH3  0   0.192  -6.0887   2.4110   1.0839
 F9A  C1    C  CT    0   1.066   2.6745   1.4786  -1.0579
 F9A  N2    N  NT    0  -0.401  -4.2273   1.5502   0.4798

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
 F9A  O    C8    double    1.216  0.020  1.216
 F9A  C1   F1    single    1.338  0.020  1.338
 F9A  C1   C2    single    1.502  0.020  1.502
 F9A  C1   F2    single    1.338  0.020  1.338
 F9A  C1   F3    single    1.339  0.020  1.339
 F9A  N1   C8    single    1.352  0.020  1.352
 F9A  N1   C9    single    1.401  0.020  1.401
 F9A  C2   C3    aromatic  1.398  0.020  1.398
 F9A  C2   C7    aromatic  1.389  0.020  1.389
 F9A  N2   C15   single    1.448  0.020  1.448
 F9A  N2   C16   single    1.447  0.020  1.447
 F9A  N2   C17   single    1.447  0.020  1.447
 F9A  C3   C4    aromatic  1.390  0.020  1.390
 F9A  C3   C8    single    1.502  0.020  1.502
 F9A  C4   C5    aromatic  1.388  0.020  1.388
 F9A  C5   C6    aromatic  1.384  0.020  1.384
 F9A  C6   C7    aromatic  1.388  0.020  1.388
 F9A  C9   C10   aromatic  1.392  0.020  1.392
 F9A  C9   C14   aromatic  1.398  0.020  1.398
 F9A  C10  C11   aromatic  1.394  0.020  1.394
 F9A  C11  C12   aromatic  1.388  0.020  1.388
 F9A  C11  C15   single    1.508  0.020  1.508
 F9A  C12  C13   aromatic  1.390  0.020  1.390
 F9A  C13  C14   aromatic  1.382  0.020  1.382
 F9A  N1   HN1   single    0.860  0.020  1.020
 F9A  C4   H4    single    0.930  0.020  1.080
 F9A  C5   H5    single    0.930  0.020  1.080
 F9A  C6   H6    single    0.930  0.020  1.080
 F9A  C7   H7    single    0.930  0.020  1.080
 F9A  C10  H10   single    0.930  0.020  1.080
 F9A  C12  H12   single    0.930  0.020  1.080
 F9A  C13  H13   single    0.930  0.020  1.080
 F9A  C14  H14   single    0.930  0.020  1.080
 F9A  C15  H15   single    0.970  0.020  1.090
 F9A  C15  H15A  single    0.970  0.020  1.090
 F9A  C16  H16   single    0.970  0.020  1.090
 F9A  C16  H16A  single    0.970  0.020  1.090
 F9A  C16  H16B  single    0.970  0.020  1.090
 F9A  C17  H17   single    0.970  0.020  1.090
 F9A  C17  H17A  single    0.970  0.020  1.090
 F9A  C17  H17B  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
 F9A  HN1   N1   C9    114.63  3.000
 F9A  HN1   N1   C8    115.95  3.000
 F9A  C9    N1   C8    129.41  3.000
 F9A  C7    C2   C3    119.74  3.000
 F9A  C7    C2   C1    119.02  3.000
 F9A  C3    C2   C1    121.24  3.000
 F9A  C8    C3   C4    118.02  3.000
 F9A  C8    C3   C2    122.55  3.000
 F9A  C4    C3   C2    119.31  3.000
 F9A  H4    C4   C5    119.49  3.000
 F9A  H4    C4   C3    119.77  3.000
 F9A  C5    C4   C3    120.73  3.000
 F9A  H5    C5   C6    120.41  3.000
 F9A  H5    C5   C4    119.80  3.000
 F9A  C6    C5   C4    119.79  3.000
 F9A  H6    C6   C7    119.62  3.000
 F9A  H6    C6   C5    120.41  3.000
 F9A  C7    C6   C5    119.98  3.000
 F9A  H7    C7   C6    118.88  3.000
 F9A  H7    C7   C2    120.67  3.000
 F9A  C6    C7   C2    120.45  3.000
 F9A  C3    C8   N1    113.28  3.000
 F9A  C3    C8   O     121.21  3.000
 F9A  N1    C8   O     125.48  3.000
 F9A  C14   C9   C10   119.49  3.000
 F9A  C14   C9   N1    116.26  3.000
 F9A  C10   C9   N1    124.25  3.000
 F9A  H10   C10  C11   118.77  3.000
 F9A  H10   C10  C9    121.07  3.000
 F9A  C11   C10  C9    120.15  3.000
 F9A  C15   C11  C12   120.52  3.000
 F9A  C15   C11  C10   119.51  3.000
 F9A  C12   C11  C10   119.96  3.000
 F9A  H12   C12  C13   120.07  3.000
 F9A  H12   C12  C11   120.03  3.000
 F9A  C13   C12  C11   119.89  3.000
 F9A  H13   C13  C14   119.46  3.000
 F9A  H13   C13  C12   120.13  3.000
 F9A  C14   C13  C12   120.41  3.000
 F9A  H14   C14  C13   119.95  3.000
 F9A  H14   C14  C9    119.96  3.000
 F9A  C13   C14  C9    120.09  3.000
 F9A  H15A  C15  H15   106.10  3.000
 F9A  H15A  C15  C11   109.05  3.000
 F9A  H15   C15  C11   108.55  3.000
 F9A  H15A  C15  N2    112.07  3.000
 F9A  H15   C15  N2    107.87  3.000
 F9A  C11   C15  N2    112.92  3.000
 F9A  H16B  C16  H16A  107.63  3.000
 F9A  H16B  C16  H16   107.80  3.000
 F9A  H16A  C16  H16   107.82  3.000
 F9A  H16B  C16  N2    110.55  3.000
 F9A  H16A  C16  N2    109.85  3.000
 F9A  H16   C16  N2    113.01  3.000
 F9A  H17B  C17  H17A  107.64  3.000
 F9A  H17B  C17  H17   107.70  3.000
 F9A  H17A  C17  H17   107.87  3.000
 F9A  H17B  C17  N2    113.38  3.000
 F9A  H17A  C17  N2    109.92  3.000
 F9A  H17   C17  N2    110.14  3.000
 F9A  F3    C1   F2    107.27  3.000
 F9A  F3    C1   C2    111.96  3.000
 F9A  F2    C1   C2    112.32  3.000
 F9A  F3    C1   F1    106.59  3.000
 F9A  F2    C1   F1    106.54  3.000
 F9A  C2    C1   F1    111.80  3.000
 F9A  C17   N2   C16   111.20  3.000
 F9A  C17   N2   C15   111.19  3.000
 F9A  C16   N2   C15   111.81  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
 F9A  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 F9A  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 F9A  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 F9A  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 F9A  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 F9A  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 F9A  CONST_07  C12  C11  C10  C9      0.00   0.0  0
 F9A  CONST_08  C12  C13  C14  C9      0.00   0.0  0
 F9A  CONST_09  C13  C14  C9   C10     0.00   0.0  0
 F9A  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 F9A  CONST_11  C14  C9   C10  C11     0.00   0.0  0
 F9A  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 F9A  CONST_13  C4   C3   C2   C1    180.00   0.0  0
 F9A  CONST_14  C6   C7   C2   C1    180.00   0.0  0
 F9A  CONST_15  C11  C10  C9   N1    180.00   0.0  0
 F9A  CONST_16  C13  C14  C9   N1    180.00   0.0  0
 F9A  CONST_17  C8   C3   C4   C5    180.00   0.0  0
 F9A  CONST_18  C8   C3   C2   C7    180.00   0.0  0
 F9A  CONST_19  C15  C11  C10  C9    180.00   0.0  0
 F9A  CONST_20  C15  C11  C12  C13   180.00   0.0  0
 F9A  CONST_21  H4   C4   C3   C2    180.00   0.0  0
 F9A  CONST_22  H6   C6   C7   C2    180.00   0.0  0
 F9A  CONST_23  H7   C7   C2   C3    180.00   0.0  0
 F9A  CONST_24  H5   C5   C4   C3    180.00   0.0  0
 F9A  CONST_25  H13  C13  C14  C9    180.00   0.0  0
 F9A  CONST_26  H14  C14  C9   C10   180.00   0.0  0
 F9A  CONST_27  H12  C12  C11  C10   180.00   0.0  0
 F9A  CONST_28  H10  C10  C11  C12   180.00   0.0  0
 F9A  CONST_29  C9   N1   C8   C3    180.00   0.0  0
 F9A  CONST_30  C10  C9   N1   C8      0.00   0.0  0
 F9A  CONST_31  C14  C9   N1   C8    180.00   0.0  0
 F9A  CONST_32  HN1  N1   C9   C10   180.00   0.0  0
 F9A  CONST_33  C9   N1   C8   O       0.00   0.0  0
 F9A  Var_01    C2   C3   C8   O     -58.60  30.0  1
 F9A  Var_02    C3   C2   C1   F1   -158.10  30.0  2
 F9A  Var_03    C10  C11  C15  N2     46.39  30.0  3
 F9A  Var_04    C16  N2   C15  C11    66.33  30.0  2
 F9A  Var_05    H16  C16  N2   C15    61.27  30.0  3
 F9A  Var_06    H17  C17  N2   C15    58.29  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
 F9A  plan-1  C2   0.020
 F9A  plan-1  C3   0.020
 F9A  plan-1  C4   0.020
 F9A  plan-1  C5   0.020
 F9A  plan-1  C6   0.020
 F9A  plan-1  C7   0.020
 F9A  plan-1  C8   0.020
 F9A  plan-1  H4   0.020
 F9A  plan-1  H5   0.020
 F9A  plan-1  H6   0.020
 F9A  plan-1  H7   0.020
 F9A  plan-1  C1   0.020
 F9A  plan-2  N1   0.020
 F9A  plan-2  C9   0.020
 F9A  plan-2  C10  0.020
 F9A  plan-2  C11  0.020
 F9A  plan-2  C12  0.020
 F9A  plan-2  C13  0.020
 F9A  plan-2  C14  0.020
 F9A  plan-2  C15  0.020
 F9A  plan-2  H10  0.020
 F9A  plan-2  H12  0.020
 F9A  plan-2  H13  0.020
 F9A  plan-2  H14  0.020
 F9A  plan-3  O    0.020
 F9A  plan-3  N1   0.020
 F9A  plan-3  C3   0.020
 F9A  plan-3  C8   0.020
 F9A  plan-3  C9   0.020
 F9A  plan-3  HN1  0.020

