# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 07:28:33 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 3-{[(2,6-dichlorophenyl)carbamoyl]amino}-N-hydroxy-N'-phenyl-5-(trifluoromethyl)benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=Nc1ccccc1)c2cc(NC(=O)Nc3c(Cl)cccc3Cl)cc(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
 42T  42T  3-{[(2,6-dichlorophenyl)carbamoyl]amino}-N-hydroxy-N'-phenyl-5-(trifluoromethyl)benzenecarboximidamide  ligand  47  32  .  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_42T
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
 42T  C01  C   CR16  0  -0.275  -0.0950  -3.5051  -2.8544
 42T  C02  C   CR16  0  -0.244   0.3956  -3.9581  -1.6359
 42T  C03  C   CR16  0  -0.302  -0.3589  -3.8240  -0.4804
 42T  C04  C   CR6   0   0.216  -1.6136  -3.2117  -0.5166
 42T  C05  C   CR16  0  -0.284  -2.1074  -2.7702  -1.7473
 42T  C06  C   CR16  0  -0.250  -1.3525  -2.9173  -2.9015
 42T  N07  N   N     0  -0.447  -2.3588  -3.1338   0.6583
 42T  C08  C   C     0   0.384  -2.8235  -2.0250   1.0777
 42T  C09  C   CR6   0  -0.031  -2.5175  -0.6723   0.5314
 42T  C10  C   CR16  0  -0.319  -3.5472   0.1797   0.1619
 42T  C11  C   CR6   0  -0.164  -3.2263   1.4192  -0.3780
 42T  C12  C   CR16  0  -0.389  -1.9073   1.8107  -0.5154
 42T  C13  C   CR6   0   0.436  -0.8724   0.9576  -0.1245
 42T  C14  C   CR16  0  -0.298  -1.1870  -0.2962   0.3902
 42T  C07  C   CT    0   1.059  -4.3318   2.3544  -0.7612
 42T  F16  F   F     0  -0.302  -3.9308   3.2981  -1.6175
 42T  F17  F   F     0  -0.308  -5.3537   1.7094  -1.3355
 42T  F18  F   F     0  -0.313  -4.8317   2.9870   0.3107
 42T  N19  N   NH1   0  -0.376  -3.7166  -1.9716   2.1080
 42T  O20  O   OH1   0  -0.546  -3.9218  -3.1187   2.8258
 42T  N14  N   NH1   0  -0.795   0.4278   1.4123  -0.3163
 42T  C15  C   C     0   0.719   1.5626   0.9507   0.2948
 42T  O16  O   O     0  -0.484   1.5859   0.0612   1.1228
 42T  N17  N   NH1   0  -0.772   2.6923   1.6054  -0.1112
 42T  C18  C   CR6   0   0.463   3.9457   1.2336   0.3860
 42T  C19  C   CR6   0  -0.091   4.8537   0.5299  -0.4042
 42T  CL1  CL  CL    0  -0.093   4.3910   0.0841  -2.0060
 42T  C21  C   CR16  0  -0.220   6.1092   0.1784   0.0632
 42T  C22  C   CR16  0  -0.266   6.4634   0.5152   1.3596
 42T  C23  C   CR16  0  -0.221   5.5828   1.2064   2.1769
 42T  C24  C   CR6   0  -0.088   4.3401   1.5657   1.6820
 42T  CL2  CL  CL    0  -0.093   3.2613   2.4639   2.6825
 42T  H1   H   HCR6  0   0.248   0.4911  -3.6178  -3.7571
 42T  H2   H   HCR6  0   0.249   1.3711  -4.4254  -1.5841
 42T  H3   H   HCR6  0   0.247   0.0243  -4.1832   0.4669
 42T  H4   H   HCR6  0   0.253  -3.0914  -2.3204  -1.8012
 42T  H5   H   HCR6  0   0.251  -1.7536  -2.5718  -3.8461
 42T  H6   H   HCR6  0   0.283  -4.5765  -0.1351   0.2711
 42T  H7   H   HCR6  0   0.292  -1.6580   2.7816  -0.9251
 42T  H8   H   HCR6  0   0.289  -0.4088  -0.9855   0.6742
 42T  H9   H   HNH1  0   0.408  -3.6867  -1.1538   2.7028
 42T  H10  H   HOH1  0   0.477  -4.7931  -3.4364   2.5595
 42T  H11  H   HNH1  0   0.419   0.5131   2.2433  -0.8819
 42T  H12  H   HNH1  0   0.415   2.6684   2.2091  -0.9200
 42T  H13  H   HCR6  0   0.291   6.7950  -0.3638  -0.5724
 42T  H14  H   HCR6  0   0.283   7.4380   0.2373   1.7366
 42T  H15  H   HCR6  0   0.289   5.8620   1.4720   3.1868

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
 42T  CL2  C24  single    1.724  0.020  1.724
 42T  C23  C24  aromatic  1.385  0.020  1.385
 42T  C23  C22  aromatic  1.386  0.020  1.386
 42T  C24  C18  aromatic  1.395  0.020  1.395
 42T  C22  C21  aromatic  1.386  0.020  1.386
 42T  C18  N17  single    1.399  0.020  1.399
 42T  C18  C19  aromatic  1.394  0.020  1.394
 42T  N17  C15  single    1.367  0.020  1.367
 42T  C21  C19  aromatic  1.385  0.020  1.385
 42T  C19  CL1  single    1.726  0.020  1.726
 42T  C15  N14  single    1.369  0.020  1.369
 42T  C15  O16  double    1.215  0.020  1.215
 42T  N14  C13  single    1.391  0.020  1.391
 42T  C05  C06  aromatic  1.387  0.020  1.387
 42T  C05  C04  aromatic  1.398  0.020  1.398
 42T  C06  C01  aromatic  1.389  0.020  1.389
 42T  C14  C13  aromatic  1.391  0.020  1.391
 42T  C14  C09  aromatic  1.390  0.020  1.390
 42T  O20  N19  single    1.369  0.020  1.369
 42T  N07  C04  single    1.394  0.020  1.394
 42T  N07  C08  double    1.273  0.020  1.273
 42T  C04  C03  aromatic  1.397  0.020  1.397
 42T  C13  C12  aromatic  1.397  0.020  1.397
 42T  N19  C08  single    1.365  0.020  1.365
 42T  C01  C02  aromatic  1.389  0.020  1.389
 42T  C08  C09  single    1.491  0.020  1.491
 42T  C09  C10  aromatic  1.387  0.020  1.387
 42T  C03  C02  aromatic  1.386  0.020  1.386
 42T  C12  C11  aromatic  1.383  0.020  1.383
 42T  C10  C11  aromatic  1.390  0.020  1.390
 42T  C11  C07  single    1.498  0.020  1.498
 42T  F17  C07  single    1.338  0.020  1.338
 42T  C07  F18  single    1.341  0.020  1.341
 42T  C07  F16  single    1.336  0.020  1.336
 42T  C01  H1   single    0.930  0.020  1.080
 42T  C02  H2   single    0.930  0.020  1.080
 42T  C03  H3   single    0.930  0.020  1.080
 42T  C05  H4   single    0.930  0.020  1.080
 42T  C06  H5   single    0.930  0.020  1.080
 42T  C10  H6   single    0.930  0.020  1.080
 42T  C12  H7   single    0.930  0.020  1.080
 42T  C14  H8   single    0.930  0.020  1.080
 42T  N19  H9   single    0.890  0.020  1.040
 42T  O20  H10  single    0.850  0.020  0.980
 42T  N14  H11  single    0.860  0.020  1.020
 42T  N17  H12  single    0.860  0.020  1.020
 42T  C21  H13  single    0.930  0.020  1.080
 42T  C22  H14  single    0.930  0.020  1.080
 42T  C23  H15  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
 42T  H1   C01  C06  120.41  3.000
 42T  H1   C01  C02  120.42  3.000
 42T  C06  C01  C02  119.17  3.000
 42T  H2   C02  C03  119.48  3.000
 42T  H2   C02  C01  120.04  3.000
 42T  C03  C02  C01  120.48  3.000
 42T  H3   C03  C04  119.07  3.000
 42T  H3   C03  C02  120.29  3.000
 42T  C04  C03  C02  120.64  3.000
 42T  N07  C04  C05  122.40  3.000
 42T  N07  C04  C03  118.89  3.000
 42T  C05  C04  C03  118.60  3.000
 42T  H4   C05  C06  119.81  3.000
 42T  H4   C05  C04  119.73  3.000
 42T  C06  C05  C04  120.46  3.000
 42T  H5   C06  C05  119.37  3.000
 42T  H5   C06  C01  120.00  3.000
 42T  C05  C06  C01  120.63  3.000
 42T  C08  N07  C04  121.44  3.000
 42T  N19  C08  C09  112.06  3.000
 42T  C09  C08  N07  126.49  3.000
 42T  N19  C08  N07  121.44  3.000
 42T  C14  C09  C10  121.17  3.000
 42T  C10  C09  C08  120.19  3.000
 42T  C14  C09  C08  118.64  3.000
 42T  H6   C10  C11  121.23  3.000
 42T  H6   C10  C09  120.06  3.000
 42T  C11  C10  C09  118.69  3.000
 42T  C07  C11  C12  120.12  3.000
 42T  C07  C11  C10  119.07  3.000
 42T  C12  C11  C10  120.77  3.000
 42T  H7   C12  C13  118.87  3.000
 42T  H7   C12  C11  120.74  3.000
 42T  C13  C12  C11  120.39  3.000
 42T  N14  C13  C14  123.85  3.000
 42T  C14  C13  C12  119.10  3.000
 42T  N14  C13  C12  117.03  3.000
 42T  H8   C14  C13  120.70  3.000
 42T  H8   C14  C09  119.43  3.000
 42T  C13  C14  C09  119.86  3.000
 42T  F18  C07  F17  106.61  3.000
 42T  F18  C07  F16  106.92  3.000
 42T  F17  C07  F16  107.14  3.000
 42T  F16  C07  C11  112.55  3.000
 42T  F18  C07  C11  111.42  3.000
 42T  F17  C07  C11  111.86  3.000
 42T  H9   N19  O20  111.93  3.000
 42T  H9   N19  C08  117.14  3.000
 42T  O20  N19  C08  117.48  3.000
 42T  H10  O20  N19  105.47  3.000
 42T  H11  N14  C15  117.25  3.000
 42T  H11  N14  C13  115.19  3.000
 42T  C15  N14  C13  127.10  3.000
 42T  N17  C15  O16  122.47  3.000
 42T  O16  C15  N14  124.52  3.000
 42T  N17  C15  N14  113.01  3.000
 42T  H12  N17  C18  117.71  3.000
 42T  H12  N17  C15  120.31  3.000
 42T  C18  N17  C15  120.50  3.000
 42T  C24  C18  C19  117.56  3.000
 42T  C19  C18  N17  121.08  3.000
 42T  C24  C18  N17  121.36  3.000
 42T  C21  C19  CL1  119.39  3.000
 42T  CL1  C19  C18  118.80  3.000
 42T  C21  C19  C18  121.81  3.000
 42T  H13  C21  C22  120.66  3.000
 42T  H13  C21  C19  120.26  3.000
 42T  C22  C21  C19  119.07  3.000
 42T  H14  C22  C23  119.69  3.000
 42T  H14  C22  C21  119.62  3.000
 42T  C23  C22  C21  120.69  3.000
 42T  H15  C23  C24  120.12  3.000
 42T  H15  C23  C22  120.62  3.000
 42T  C24  C23  C22  119.26  3.000
 42T  CL2  C24  C23  119.29  3.000
 42T  C23  C24  C18  121.60  3.000
 42T  CL2  C24  C18  119.10  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
 42T  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 42T  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 42T  CONST_03  C05  C06  C01  C02    0.00   0.0  0
 42T  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 42T  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 42T  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 42T  CONST_07  C12  C13  C14  C09    0.00   0.0  0
 42T  CONST_08  C12  C11  C10  C09    0.00   0.0  0
 42T  CONST_09  C13  C14  C09  C10    0.00   0.0  0
 42T  CONST_10  C13  C12  C11  C10    0.00   0.0  0
 42T  CONST_11  C14  C13  C12  C11    0.00   0.0  0
 42T  CONST_12  C14  C09  C10  C11    0.00   0.0  0
 42T  CONST_13  C22  C23  C24  C18    0.00   0.0  0
 42T  CONST_14  C22  C21  C19  C18    0.00   0.0  0
 42T  CONST_15  C23  C24  C18  C19    0.00   0.0  0
 42T  CONST_16  C23  C22  C21  C19    0.00   0.0  0
 42T  CONST_17  C24  C23  C22  C21    0.00   0.0  0
 42T  CONST_18  C24  C18  C19  C21    0.00   0.0  0
 42T  CONST_19  N07  C04  C03  C02  180.00   0.0  0
 42T  CONST_20  N07  C04  C05  C06  180.00   0.0  0
 42T  CONST_21  C13  C14  C09  C08  180.00   0.0  0
 42T  CONST_22  C11  C10  C09  C08  180.00   0.0  0
 42T  CONST_23  N14  C13  C14  C09  180.00   0.0  0
 42T  CONST_24  C07  C11  C10  C09  180.00   0.0  0
 42T  CONST_25  N14  C13  C12  C11  180.00   0.0  0
 42T  CONST_26  C07  C11  C12  C13  180.00   0.0  0
 42T  CONST_27  C23  C24  C18  N17  180.00   0.0  0
 42T  CONST_28  C21  C19  C18  N17  180.00   0.0  0
 42T  CONST_29  CL2  C24  C18  C19  180.00   0.0  0
 42T  CONST_30  C24  C18  C19  CL1  180.00   0.0  0
 42T  CONST_31  C22  C21  C19  CL1  180.00   0.0  0
 42T  CONST_32  CL2  C24  C23  C22  180.00   0.0  0
 42T  CONST_33  H4   C05  C06  C01  180.00   0.0  0
 42T  CONST_34  H3   C03  C02  C01  180.00   0.0  0
 42T  CONST_35  H5   C06  C01  C02  180.00   0.0  0
 42T  CONST_36  H1   C01  C02  C03  180.00   0.0  0
 42T  CONST_37  H2   C02  C03  C04  180.00   0.0  0
 42T  CONST_38  H8   C14  C09  C10  180.00   0.0  0
 42T  CONST_39  H7   C12  C11  C10  180.00   0.0  0
 42T  CONST_40  H6   C10  C11  C12  180.00   0.0  0
 42T  CONST_41  H15  C23  C24  C18  180.00   0.0  0
 42T  CONST_42  H13  C21  C19  C18  180.00   0.0  0
 42T  CONST_43  H14  C22  C21  C19  180.00   0.0  0
 42T  CONST_48  C09  C08  N07  C04    0.00   0.0  0
 42T  CONST_49  H11  N14  C13  C12    0.00   0.0  0
 42T  CONST_51  O16  C15  N14  C13    0.00   0.0  0
 42T  CONST_52  C18  N17  C15  O16    0.00   0.0  0
 42T  CONST_53  N17  C15  N14  C13  180.00   0.0  0
 42T  CONST_54  C18  N17  C15  N14  180.00   0.0  0
 42T  CONST_55  N19  C08  N07  C04  180.00   0.0  0
 42T  CONST_56  O20  N19  C08  C09  180.00   0.0  0
 42T  CONST_58  O20  N19  C08  N07    0.00   0.0  0
 42T  Var_01    C14  C09  C08  N07  -52.23  30.0  2
 42T  Var_02    F17  C07  C11  C10  -40.09  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
 42T  plan-1  C01  0.020
 42T  plan-1  C02  0.020
 42T  plan-1  C03  0.020
 42T  plan-1  C04  0.020
 42T  plan-1  C05  0.020
 42T  plan-1  C06  0.020
 42T  plan-1  N07  0.020
 42T  plan-1  H1   0.020
 42T  plan-1  H2   0.020
 42T  plan-1  H3   0.020
 42T  plan-1  H4   0.020
 42T  plan-1  H5   0.020
 42T  plan-2  C08  0.020
 42T  plan-2  C09  0.020
 42T  plan-2  C10  0.020
 42T  plan-2  C11  0.020
 42T  plan-2  C12  0.020
 42T  plan-2  C13  0.020
 42T  plan-2  C14  0.020
 42T  plan-2  C07  0.020
 42T  plan-2  N14  0.020
 42T  plan-2  H6   0.020
 42T  plan-2  H7   0.020
 42T  plan-2  H8   0.020
 42T  plan-3  N17  0.020
 42T  plan-3  C18  0.020
 42T  plan-3  C19  0.020
 42T  plan-3  CL1  0.020
 42T  plan-3  C21  0.020
 42T  plan-3  C22  0.020
 42T  plan-3  C23  0.020
 42T  plan-3  C24  0.020
 42T  plan-3  CL2  0.020
 42T  plan-3  H13  0.020
 42T  plan-3  H14  0.020
 42T  plan-3  H15  0.020
 42T  plan-4  C13  0.020
 42T  plan-4  N14  0.020
 42T  plan-4  C15  0.020
 42T  plan-4  O16  0.020
 42T  plan-4  N17  0.020
 42T  plan-4  C18  0.020
 42T  plan-4  H11  0.020
 42T  plan-4  H12  0.020
 42T  plan-5  C04  0.020
 42T  plan-5  N07  0.020
 42T  plan-5  C08  0.020
 42T  plan-5  C09  0.020
 42T  plan-5  N19  0.020
 42T  plan-5  O20  0.020
 42T  plan-5  H9   0.020

