# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 11:30:48 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 2-chloro-N-[(2S)-1-oxobutan-2-yl]-3-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](NC(=O)c1cccc(c1Cl)C(F)(F)F)C=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
 O64  O64  2-chloro-N-[(2S)-1-oxobutan-2-yl]-3-(trifluoromethyl)benzamide  ligand  30  19  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O64
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
 O64  C1    C   CR6   0  -0.113  -2.1206  -0.7361   0.0410
 O64  C2    C   CR16  0  -0.311  -2.1741  -1.7362  -0.9226
 O64  C3    C   CR16  0  -0.214  -1.0484  -2.0676  -1.6582
 O64  C4    C   CR16  0  -0.271   0.1418  -1.3995  -1.4334
 O64  C5    C   CR6   0   0.037   0.2149  -0.3888  -0.4815
 O64  C6    C   CR6   0  -0.117  -0.9180  -0.0627   0.2522
 O64  CL7   CL  CL    0  -0.091  -0.7971   1.1635   1.4623
 O64  C8    C   C     0   0.511   1.5029   0.3663  -0.3338
 O64  N9    N   NH1   0  -0.610   2.5365  -0.3893   0.0646
 O64  O10   O   O     0  -0.460   1.5782   1.5555  -0.5857
 O64  C11   C   CH1   0  -0.194   3.8944   0.0810   0.0371
 O64  C12   C   C1    0   0.190   4.4548   0.0615  -1.3677
 O64  O13   O   O     0  -0.363   3.8471  -0.3059  -2.3380
 O64  C14   C   CH2   0  -0.461   4.7866  -0.7391   0.9715
 O64  C15   C   CH3   0  -0.659   4.4052  -0.5798   2.4354
 O64  C16   C   CT    0   1.075  -3.3486  -0.3979   0.8379
 O64  F17   F   F     0  -0.298  -4.3964  -1.1397   0.4734
 O64  F18   F   F     0  -0.309  -3.1666  -0.6015   2.1474
 O64  F19   F   F     0  -0.309  -3.7078   0.8812   0.6827
 O64  H2    H   HCR6  0   0.286  -3.0962  -2.2688  -1.1058
 O64  H3    H   HCR6  0   0.282  -1.1024  -2.8471  -2.4045
 O64  H4    H   HCR6  0   0.282   1.0234  -1.6492  -2.0107
 O64  HN9   H   HNH1  0   0.415   2.3859  -1.3753   0.2171
 O64  H11   H   HCH1  0   0.290   3.9269   1.1262   0.3662
 O64  H12   H   H     0   0.211   5.4959   0.4230  -1.4395
 O64  H14   H   HCH2  0   0.247   4.7483  -1.7919   0.6775
 O64  H14A  H   HCH2  0   0.255   5.8200  -0.4178   0.8249
 O64  H15   H   HCH3  0   0.228   4.4755   0.4637   2.7458
 O64  H15A  H   HCH3  0   0.229   3.3871  -0.9170   2.6291
 O64  H15B  H   HCH3  0   0.241   5.0722  -1.1622   3.0702

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
 O64  C1   C2    aromatic  1.390  0.020  1.390
 O64  C1   C6    aromatic  1.394  0.020  1.394
 O64  C1   C16   single    1.503  0.020  1.503
 O64  C2   C3    aromatic  1.385  0.020  1.385
 O64  C2   H2    single    0.930  0.020  1.080
 O64  C3   C4    aromatic  1.383  0.020  1.383
 O64  C3   H3    single    0.930  0.020  1.080
 O64  C4   C5    aromatic  1.390  0.020  1.390
 O64  C4   H4    single    0.930  0.020  1.080
 O64  C5   C6    aromatic  1.389  0.020  1.389
 O64  C5   C8    single    1.500  0.020  1.500
 O64  C6   CL7   single    1.727  0.020  1.727
 O64  C8   N9    single    1.341  0.020  1.341
 O64  C8   O10   double    1.218  0.020  1.218
 O64  N9   C11   single    1.437  0.020  1.437
 O64  N9   HN9   single    0.860  0.020  1.020
 O64  C11  C12   single    1.513  0.020  1.513
 O64  C11  C14   single    1.530  0.020  1.530
 O64  C11  H11   single    0.970  0.020  1.090
 O64  C12  O13   double    1.202  0.020  1.202
 O64  C12  H12   single    0.930  0.020  1.080
 O64  C14  C15   single    1.521  0.020  1.521
 O64  C14  H14   single    0.970  0.020  1.090
 O64  C14  H14A  single    0.970  0.020  1.090
 O64  C15  H15   single    0.970  0.020  1.090
 O64  C15  H15A  single    0.970  0.020  1.090
 O64  C15  H15B  single    0.970  0.020  1.090
 O64  C16  F17   single    1.335  0.020  1.335
 O64  C16  F18   single    1.338  0.020  1.338
 O64  C16  F19   single    1.338  0.020  1.338

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
 O64  C16   C1   C6    121.06  3.000
 O64  C16   C1   C2    119.88  3.000
 O64  C6    C1   C2    119.06  3.000
 O64  H2    C2   C3    119.06  3.000
 O64  H2    C2   C1    120.34  3.000
 O64  C3    C2   C1    120.60  3.000
 O64  H3    C3   C4    120.24  3.000
 O64  H3    C3   C2    119.92  3.000
 O64  C4    C3   C2    119.83  3.000
 O64  H4    C4   C5    119.32  3.000
 O64  H4    C4   C3    120.16  3.000
 O64  C5    C4   C3    120.51  3.000
 O64  C8    C5   C6    122.02  3.000
 O64  C8    C5   C4    118.59  3.000
 O64  C6    C5   C4    119.31  3.000
 O64  CL7   C6   C5    118.68  3.000
 O64  CL7   C6   C1    120.62  3.000
 O64  C5    C6   C1    120.68  3.000
 O64  O10   C8   N9    124.33  3.000
 O64  O10   C8   C5    121.61  3.000
 O64  N9    C8   C5    114.04  3.000
 O64  HN9   N9   C11   117.62  3.000
 O64  HN9   N9   C8    118.72  3.000
 O64  C11   N9   C8    122.56  3.000
 O64  H11   C11  C14   108.08  3.000
 O64  H11   C11  C12   106.26  3.000
 O64  C14   C11  C12   110.14  3.000
 O64  H11   C11  N9    109.53  3.000
 O64  C14   C11  N9    111.34  3.000
 O64  C12   C11  N9    111.32  3.000
 O64  H12   C12  O13   121.60  3.000
 O64  H12   C12  C11   113.92  3.000
 O64  O13   C12  C11   124.48  3.000
 O64  H14A  C14  H14   106.28  3.000
 O64  H14A  C14  C15   109.61  3.000
 O64  H14   C14  C15   110.53  3.000
 O64  H14A  C14  C11   108.19  3.000
 O64  H14   C14  C11   109.34  3.000
 O64  C15   C14  C11   112.67  3.000
 O64  H15B  C15  H15A  107.64  3.000
 O64  H15B  C15  H15   107.83  3.000
 O64  H15A  C15  H15   107.79  3.000
 O64  H15B  C15  C14   110.56  3.000
 O64  H15A  C15  C14   111.89  3.000
 O64  H15   C15  C14   110.96  3.000
 O64  F19   C16  F18   107.20  3.000
 O64  F19   C16  F17   106.80  3.000
 O64  F18   C16  F17   106.83  3.000
 O64  F19   C16  C1    111.91  3.000
 O64  F18   C16  C1    111.95  3.000
 O64  F17   C16  C1    111.82  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
 O64  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 O64  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 O64  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 O64  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 O64  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 O64  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 O64  CONST_07  C8   C5   C6   C1   180.00   0.0  0
 O64  CONST_08  CL7  C6   C1   C2   180.00   0.0  0
 O64  CONST_09  C16  C1   C2   C3   180.00   0.0  0
 O64  CONST_10  C8   C5   C4   C3   180.00   0.0  0
 O64  CONST_11  CL7  C6   C5   C4   180.00   0.0  0
 O64  CONST_12  C16  C1   C6   C5   180.00   0.0  0
 O64  CONST_13  H3   C3   C2   C1   180.00   0.0  0
 O64  CONST_14  H4   C4   C3   C2   180.00   0.0  0
 O64  CONST_15  H2   C2   C3   C4   180.00   0.0  0
 O64  CONST_16  C11  N9   C8   C5   180.00   0.0  0
 O64  CONST_17  HN9  N9   C8   C5     0.00   0.0  0
 O64  CONST_18  C11  N9   C8   O10    0.00   0.0  0
 O64  Var_01    F17  C16  C1   C2    -0.98  30.0  2
 O64  Var_02    N9   C8   C5   C4   -63.27  30.0  2
 O64  Var_03    H15  C15  C14  C11  -59.36  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 O64  chir_01  C11  N9  C12  C14  positiv

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
 O64  plan-1  C1   0.020
 O64  plan-1  C2   0.020
 O64  plan-1  C3   0.020
 O64  plan-1  C4   0.020
 O64  plan-1  C5   0.020
 O64  plan-1  C6   0.020
 O64  plan-1  CL7  0.020
 O64  plan-1  C8   0.020
 O64  plan-1  C16  0.020
 O64  plan-1  H2   0.020
 O64  plan-1  H3   0.020
 O64  plan-1  H4   0.020
 O64  plan-2  C5   0.020
 O64  plan-2  C8   0.020
 O64  plan-2  N9   0.020
 O64  plan-2  O10  0.020
 O64  plan-2  C11  0.020
 O64  plan-2  HN9  0.020
 O64  plan-3  C11  0.020
 O64  plan-3  C12  0.020
 O64  plan-3  O13  0.020
 O64  plan-3  H12  0.020

