# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 04:25:04 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: N'-hydroxy-N-phenyl-3-(trifluoromethyl)benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O\N=C(/Nc1ccccc1)c2cccc(c2)C(F)(F)F
#
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
 42S  42S  N'-hydroxy-N-phenyl-3-(trifluoromethyl)benzenecarboximidamide  ligand  31  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_42S
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
 42S  C01  C  CR16  0  -0.275   4.1835  -2.1485   1.0590
 42S  C02  C  CR16  0  -0.249   4.7861  -1.3525   0.0928
 42S  C03  C  CR16  0  -0.325   4.1348  -0.2358  -0.4058
 42S  C04  C  CR6   0   0.335   2.8704   0.1157   0.0705
 42S  C05  C  CR16  0  -0.284   2.2767  -0.6675   1.0601
 42S  C06  C  CR16  0  -0.251   2.9281  -1.7966   1.5354
 42S  N07  N  NH1   0  -0.756   2.2621   1.2610  -0.4452
 42S  C08  C  C     0   0.384   0.9246   1.5537  -0.4315
 42S  C09  C  CR6   0   0.014  -0.0594   0.4624  -0.5927
 42S  C10  C  CR16  0  -0.296  -1.2594   0.4999   0.1039
 42S  C11  C  CR6   0  -0.176  -2.2040  -0.5036  -0.0794
 42S  C12  C  CR16  0  -0.290  -1.9575  -1.5473  -0.9600
 42S  C13  C  CR16  0  -0.223  -0.7566  -1.5823  -1.6564
 42S  C14  C  CR16  0  -0.252   0.1886  -0.5886  -1.4748
 42S  C15  C  CT    0   1.054  -3.4908  -0.4146   0.6798
 42S  F16  F  F     0  -0.302  -4.2472  -1.5067   0.5436
 42S  F17  F  F     0  -0.313  -3.2834  -0.2414   1.9928
 42S  F18  F  F     0  -0.315  -4.2308   0.6279   0.2727
 42S  N19  N  N     0  -0.196   0.4455   2.7402  -0.3863
 42S  O20  O  OH1   0  -0.569   1.4276   3.6891  -0.2296
 42S  H1   H  HCR6  0   0.253   4.6895  -3.0245   1.4418
 42S  H2   H  HCR6  0   0.258   5.7680  -1.6053  -0.2857
 42S  H3   H  HCR6  0   0.267   4.6057   0.3705  -1.1704
 42S  H4   H  HCR6  0   0.269   1.3164  -0.3957   1.4770
 42S  H5   H  HCR6  0   0.258   2.4504  -2.3949   2.3006
 42S  H6   H  HNH1  0   0.404   2.8808   2.0191  -0.6907
 42S  H7   H  HCR6  0   0.274  -1.4391   1.3108   0.7983
 42S  H8   H  HCR6  0   0.277  -2.6822  -2.3346  -1.1131
 42S  H9   H  HCR6  0   0.273  -0.5631  -2.3911  -2.3474
 42S  H10  H  HCR6  0   0.273   1.1163  -0.6232  -2.0309
 42S  H11  H  HOH1  0   0.478   0.9539   4.5250  -0.2843

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
 42S  C13  C12  aromatic  1.389  0.020  1.389
 42S  C13  C14  aromatic  1.383  0.020  1.383
 42S  C12  C11  aromatic  1.388  0.020  1.388
 42S  C14  C09  aromatic  1.394  0.020  1.394
 42S  C11  C15  single    1.497  0.020  1.497
 42S  C11  C10  aromatic  1.390  0.020  1.390
 42S  F16  C15  single    1.335  0.020  1.335
 42S  F17  C15  single    1.341  0.020  1.341
 42S  C09  C10  aromatic  1.388  0.020  1.388
 42S  C09  C08  single    1.478  0.020  1.478
 42S  C15  F18  single    1.342  0.020  1.342
 42S  N19  C08  double    1.280  0.020  1.280
 42S  N19  O20  single    1.375  0.020  1.375
 42S  C08  N07  single    1.369  0.020  1.369
 42S  C05  C06  aromatic  1.387  0.020  1.387
 42S  C05  C04  aromatic  1.395  0.020  1.395
 42S  N07  C04  single    1.396  0.020  1.396
 42S  C06  C01  aromatic  1.388  0.020  1.388
 42S  C04  C03  aromatic  1.396  0.020  1.396
 42S  C01  C02  aromatic  1.389  0.020  1.389
 42S  C03  C02  aromatic  1.386  0.020  1.386
 42S  C01  H1   single    0.930  0.020  1.080
 42S  C02  H2   single    0.930  0.020  1.080
 42S  C03  H3   single    0.930  0.020  1.080
 42S  C05  H4   single    0.930  0.020  1.080
 42S  C06  H5   single    0.930  0.020  1.080
 42S  N07  H6   single    0.860  0.020  1.020
 42S  C10  H7   single    0.930  0.020  1.080
 42S  C12  H8   single    0.930  0.020  1.080
 42S  C13  H9   single    0.930  0.020  1.080
 42S  C14  H10  single    0.930  0.020  1.080
 42S  O20  H11  single    0.850  0.020  0.980

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
 42S  H1   C01  C06  120.46  3.000
 42S  H1   C01  C02  120.48  3.000
 42S  C06  C01  C02  119.06  3.000
 42S  H2   C02  C03  119.27  3.000
 42S  H2   C02  C01  120.19  3.000
 42S  C03  C02  C01  120.54  3.000
 42S  H3   C03  C04  119.57  3.000
 42S  H3   C03  C02  120.04  3.000
 42S  C04  C03  C02  120.39  3.000
 42S  N07  C04  C05  122.51  3.000
 42S  N07  C04  C03  118.38  3.000
 42S  C05  C04  C03  119.09  3.000
 42S  H4   C05  C06  119.29  3.000
 42S  H4   C05  C04  120.69  3.000
 42S  C06  C05  C04  120.01  3.000
 42S  H5   C06  C05  119.00  3.000
 42S  H5   C06  C01  120.11  3.000
 42S  C05  C06  C01  120.89  3.000
 42S  H6   N07  C08  116.16  3.000
 42S  H6   N07  C04  116.05  3.000
 42S  C08  N07  C04  126.69  3.000
 42S  N19  C08  C09  116.03  3.000
 42S  N19  C08  N07  124.33  3.000
 42S  C09  C08  N07  119.43  3.000
 42S  C14  C09  C10  119.45  3.000
 42S  C10  C09  C08  120.05  3.000
 42S  C14  C09  C08  120.47  3.000
 42S  H7   C10  C11  120.83  3.000
 42S  H7   C10  C09  119.06  3.000
 42S  C11  C10  C09  120.11  3.000
 42S  C15  C11  C12  121.29  3.000
 42S  C15  C11  C10  118.32  3.000
 42S  C12  C11  C10  120.39  3.000
 42S  H8   C12  C13  119.37  3.000
 42S  H8   C12  C11  121.24  3.000
 42S  C13  C12  C11  119.40  3.000
 42S  H9   C13  C14  119.92  3.000
 42S  H9   C13  C12  119.61  3.000
 42S  C14  C13  C12  120.46  3.000
 42S  H10  C14  C13  119.69  3.000
 42S  H10  C14  C09  120.11  3.000
 42S  C13  C14  C09  120.19  3.000
 42S  F18  C15  F17  106.39  3.000
 42S  F18  C15  F16  106.98  3.000
 42S  F17  C15  F16  107.05  3.000
 42S  F18  C15  C11  111.50  3.000
 42S  F17  C15  C11  111.81  3.000
 42S  F16  C15  C11  112.74  3.000
 42S  O20  N19  C08  112.11  3.000
 42S  H11  O20  N19  103.97  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
 42S  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 42S  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 42S  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 42S  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 42S  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 42S  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 42S  CONST_07  C12  C13  C14  C09     0.00   0.0  0
 42S  CONST_08  C12  C11  C10  C09     0.00   0.0  0
 42S  CONST_09  C13  C12  C11  C10     0.00   0.0  0
 42S  CONST_10  C13  C14  C09  C10     0.00   0.0  0
 42S  CONST_11  C14  C13  C12  C11     0.00   0.0  0
 42S  CONST_12  C14  C09  C10  C11     0.00   0.0  0
 42S  CONST_13  N07  C04  C03  C02   180.00   0.0  0
 42S  CONST_14  N07  C04  C05  C06   180.00   0.0  0
 42S  CONST_15  C13  C14  C09  C08   180.00   0.0  0
 42S  CONST_16  C11  C10  C09  C08   180.00   0.0  0
 42S  CONST_17  C15  C11  C10  C09   180.00   0.0  0
 42S  CONST_18  C15  C11  C12  C13   180.00   0.0  0
 42S  CONST_19  H4   C05  C06  C01   180.00   0.0  0
 42S  CONST_20  H3   C03  C02  C01   180.00   0.0  0
 42S  CONST_21  H5   C06  C01  C02   180.00   0.0  0
 42S  CONST_22  H1   C01  C02  C03   180.00   0.0  0
 42S  CONST_23  H2   C02  C03  C04   180.00   0.0  0
 42S  CONST_24  H9   C13  C14  C09   180.00   0.0  0
 42S  CONST_25  H8   C12  C11  C10   180.00   0.0  0
 42S  CONST_26  H10  C14  C09  C10   180.00   0.0  0
 42S  CONST_27  H7   C10  C11  C12   180.00   0.0  0
 42S  CONST_33  O20  N19  C08  C09   180.00   0.0  0
 42S  CONST_34  O20  N19  C08  N07     0.00   0.0  0
 42S  Var_01    C14  C09  C08  N07   -38.15  30.0  2
 42S  Var_02    F16  C15  C11  C10  -172.63  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
 42S  plan-1  C01  0.020
 42S  plan-1  C02  0.020
 42S  plan-1  C03  0.020
 42S  plan-1  C04  0.020
 42S  plan-1  C05  0.020
 42S  plan-1  C06  0.020
 42S  plan-1  N07  0.020
 42S  plan-1  H1   0.020
 42S  plan-1  H2   0.020
 42S  plan-1  H3   0.020
 42S  plan-1  H4   0.020
 42S  plan-1  H5   0.020
 42S  plan-2  C08  0.020
 42S  plan-2  C09  0.020
 42S  plan-2  C10  0.020
 42S  plan-2  C11  0.020
 42S  plan-2  C12  0.020
 42S  plan-2  C13  0.020
 42S  plan-2  C14  0.020
 42S  plan-2  C15  0.020
 42S  plan-2  H7   0.020
 42S  plan-2  H8   0.020
 42S  plan-2  H9   0.020
 42S  plan-2  H10  0.020
 42S  plan-3  C04  0.020
 42S  plan-3  N07  0.020
 42S  plan-3  C08  0.020
 42S  plan-3  C09  0.020
 42S  plan-3  N19  0.020
 42S  plan-3  O20  0.020
 42S  plan-3  H6   0.020

