# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 05:15:46 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)c1cc(NO)cc(c1)C(F)(F)F)c2ccccc2
#
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
 0T4  0T4  3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide  ligand  38  23  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0T4
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
 0T4  O15   O  O     0  -0.488   0.2528  -2.3225   0.8653
 0T4  C14   C  C     0   0.545   0.4104  -1.1439   0.5780
 0T4  C4    C  CR6   0   0.004  -0.7651  -0.2566   0.2989
 0T4  C5    C  CR16  0  -0.342  -1.9195  -0.8534  -0.1911
 0T4  C6    C  CR6   0  -0.167  -3.0257  -0.0578  -0.4539
 0T4  C7    C  CT    0   1.056  -4.2946  -0.6880  -0.9411
 0T4  F29   F  F     0  -0.314  -5.0900  -1.0372   0.0817
 0T4  F27   F  F     0  -0.307  -5.0073   0.1362  -1.7169
 0T4  F28   F  F     0  -0.305  -4.0700  -1.7986  -1.6504
 0T4  C1    C  CR16  0  -0.362  -3.0003   1.3050  -0.2097
 0T4  C3    C  CR16  0  -0.353  -0.7261   1.1099   0.5506
 0T4  C2    C  CR6   0   0.356  -1.8447   1.9021   0.2969
 0T4  N8    N  NH1   0  -0.434  -1.8323   3.2773   0.4722
 0T4  O10   O  OH1   0  -0.555  -0.8900   3.7307   1.3784
 0T4  N13   N  NH1   0  -0.658   1.6181  -0.5686   0.4780
 0T4  C12   C  CH1   0  -0.145   2.8592  -1.2882   0.7384
 0T4  C13   C  CH3   0  -0.649   3.1305  -1.4159   2.2357
 0T4  C20   C  CR6   0   0.123   3.9909  -0.5943   0.0179
 0T4  C21   C  CR16  0  -0.321   4.6950  -1.2499  -0.9860
 0T4  C22   C  CR16  0  -0.237   5.7415  -0.6188  -1.6472
 0T4  C23   C  CR16  0  -0.266   6.0904   0.6825  -1.3147
 0T4  C24   C  CR16  0  -0.239   5.3913   1.3467  -0.3143
 0T4  C25   C  CR16  0  -0.304   4.3523   0.7106   0.3500
 0T4  H1    H  HCR6  0   0.270  -1.9378  -1.9195  -0.3679
 0T4  H2    H  HCR6  0   0.285  -3.8693   1.9215  -0.4062
 0T4  H3    H  HCR6  0   0.267   0.1593   1.5659   0.9712
 0T4  H6    H  HNH1  0   0.411   1.6843   0.3706   0.1203
 0T4  H7    H  HCH1  0   0.266   2.7511  -2.2925   0.3222
 0T4  H8    H  HCH3  0   0.230   3.2642  -0.4376   2.6981
 0T4  H9    H  HCH3  0   0.243   2.3070  -1.9230   2.7373
 0T4  H10   H  HCH3  0   0.238   4.0367  -1.9982   2.4031
 0T4  H11   H  HCR6  0   0.255   4.4245  -2.2645  -1.2531
 0T4  H12   H  HCR6  0   0.258   6.2807  -1.1455  -2.4239
 0T4  H13   H  HCR6  0   0.258   6.9026   1.1782  -1.8303
 0T4  H14   H  HCR6  0   0.259   5.6577   2.3611  -0.0473
 0T4  H15   H  HCR6  0   0.259   3.8273   1.2412   1.1368
 0T4  H141  H  HNH1  0   0.390  -2.7356   3.6665   0.7126
 0T4  H151  H  HOH1  0   0.476  -0.2916   4.2797   0.8590

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
 0T4  C14  O15   double    1.223  0.020  1.223
 0T4  C14  N13   single    1.341  0.020  1.341
 0T4  C4   C14   single    1.499  0.020  1.499
 0T4  C5   C4    aromatic  1.389  0.020  1.389
 0T4  C5   H1    single    0.930  0.020  1.080
 0T4  C6   C5    aromatic  1.388  0.020  1.388
 0T4  C7   C6    single    1.498  0.020  1.498
 0T4  C7   F29   single    1.342  0.020  1.342
 0T4  F27  C7    single    1.338  0.020  1.338
 0T4  F28  C7    single    1.337  0.020  1.337
 0T4  C1   C6    aromatic  1.385  0.020  1.385
 0T4  C1   C2    aromatic  1.396  0.020  1.396
 0T4  C1   H2    single    0.930  0.020  1.080
 0T4  C3   C4    aromatic  1.390  0.020  1.390
 0T4  C3   H3    single    0.930  0.020  1.080
 0T4  C2   C3    aromatic  1.394  0.020  1.394
 0T4  N8   C2    single    1.386  0.020  1.386
 0T4  O10  N8    single    1.384  0.020  1.384
 0T4  N13  C12   single    1.458  0.020  1.458
 0T4  N13  H6    single    0.860  0.020  1.020
 0T4  C12  C20   single    1.510  0.020  1.510
 0T4  C12  H7    single    0.970  0.020  1.090
 0T4  C13  C12   single    1.527  0.020  1.527
 0T4  C13  H8    single    0.970  0.020  1.090
 0T4  C13  H9    single    0.970  0.020  1.090
 0T4  C13  H10   single    0.970  0.020  1.090
 0T4  C20  C21   aromatic  1.390  0.020  1.390
 0T4  C20  C25   aromatic  1.394  0.020  1.394
 0T4  C21  C22   aromatic  1.390  0.020  1.390
 0T4  C21  H11   single    0.930  0.020  1.080
 0T4  C22  C23   aromatic  1.388  0.020  1.388
 0T4  C22  H12   single    0.930  0.020  1.080
 0T4  C23  H13   single    0.930  0.020  1.080
 0T4  C24  C23   aromatic  1.390  0.020  1.390
 0T4  C24  H14   single    0.930  0.020  1.080
 0T4  C25  C24   aromatic  1.388  0.020  1.388
 0T4  C25  H15   single    0.930  0.020  1.080
 0T4  N8   H141  single    0.890  0.020  1.040
 0T4  O10  H151  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
 0T4  N13   C14  C4   115.99  3.000
 0T4  C4    C14  O15  120.87  3.000
 0T4  N13   C14  O15  123.14  3.000
 0T4  C3    C4   C5   120.64  3.000
 0T4  C3    C4   C14  121.75  3.000
 0T4  C5    C4   C14  117.59  3.000
 0T4  H1    C5   C6   121.40  3.000
 0T4  C6    C5   C4   118.88  3.000
 0T4  H1    C5   C4   119.72  3.000
 0T4  C1    C6   C7   119.14  3.000
 0T4  C1    C6   C5   121.08  3.000
 0T4  C7    C6   C5   119.71  3.000
 0T4  F28   C7   F27  107.08  3.000
 0T4  F28   C7   F29  106.73  3.000
 0T4  F27   C7   F29  106.65  3.000
 0T4  F28   C7   C6   112.32  3.000
 0T4  F27   C7   C6   112.38  3.000
 0T4  F29   C7   C6   111.32  3.000
 0T4  H2    C1   C2   119.11  3.000
 0T4  H2    C1   C6   120.88  3.000
 0T4  C2    C1   C6   120.01  3.000
 0T4  H3    C3   C2   119.23  3.000
 0T4  C2    C3   C4   120.21  3.000
 0T4  H3    C3   C4   120.53  3.000
 0T4  N8    C2   C3   122.24  3.000
 0T4  N8    C2   C1   118.53  3.000
 0T4  C3    C2   C1   119.16  3.000
 0T4  H141  N8   O10  109.04  3.000
 0T4  H141  N8   C2   113.78  3.000
 0T4  O10   N8   C2   114.45  3.000
 0T4  H151  O10  N8   104.86  3.000
 0T4  H6    N13  C12  117.88  3.000
 0T4  H6    N13  C14  119.05  3.000
 0T4  C12   N13  C14  122.78  3.000
 0T4  H7    C12  C20  108.34  3.000
 0T4  H7    C12  C13  108.32  3.000
 0T4  C20   C12  C13  111.90  3.000
 0T4  C13   C12  N13  111.57  3.000
 0T4  H7    C12  N13  107.54  3.000
 0T4  C20   C12  N13  109.02  3.000
 0T4  H10   C13  H9   108.00  3.000
 0T4  H10   C13  H8   108.19  3.000
 0T4  H9    C13  H8   108.37  3.000
 0T4  H10   C13  C12  110.05  3.000
 0T4  H9    C13  C12  110.86  3.000
 0T4  H8    C13  C12  111.26  3.000
 0T4  C25   C20  C21  118.82  3.000
 0T4  C25   C20  C12  120.71  3.000
 0T4  C21   C20  C12  120.48  3.000
 0T4  H11   C21  C22  119.74  3.000
 0T4  H11   C21  C20  119.55  3.000
 0T4  C22   C21  C20  120.72  3.000
 0T4  H12   C22  C23  120.20  3.000
 0T4  H12   C22  C21  119.72  3.000
 0T4  C23   C22  C21  120.08  3.000
 0T4  H13   C23  C24  120.11  3.000
 0T4  C24   C23  C22  119.62  3.000
 0T4  H13   C23  C22  120.27  3.000
 0T4  H14   C24  C25  119.73  3.000
 0T4  C25   C24  C23  120.15  3.000
 0T4  H14   C24  C23  120.12  3.000
 0T4  H15   C25  C24  119.05  3.000
 0T4  H15   C25  C20  120.34  3.000
 0T4  C24   C25  C20  120.61  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
 0T4  CONST_01  C1   C6   C5   C4     0.00   0.0  0
 0T4  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 0T4  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 0T4  CONST_04  C2   C1   C6   C5     0.00   0.0  0
 0T4  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 0T4  CONST_06  C3   C2   C1   C6     0.00   0.0  0
 0T4  CONST_07  C23  C22  C21  C20    0.00   0.0  0
 0T4  CONST_08  C23  C24  C25  C20    0.00   0.0  0
 0T4  CONST_09  C24  C25  C20  C21    0.00   0.0  0
 0T4  CONST_10  C24  C23  C22  C21    0.00   0.0  0
 0T4  CONST_11  C25  C20  C21  C22    0.00   0.0  0
 0T4  CONST_12  C25  C24  C23  C22    0.00   0.0  0
 0T4  CONST_13  C6   C5   C4   C14  180.00   0.0  0
 0T4  CONST_14  C2   C3   C4   C14  180.00   0.0  0
 0T4  CONST_15  C7   C6   C5   C4   180.00   0.0  0
 0T4  CONST_16  N8   C2   C3   C4   180.00   0.0  0
 0T4  CONST_17  N8   C2   C1   C6   180.00   0.0  0
 0T4  CONST_18  C2   C1   C6   C7   180.00   0.0  0
 0T4  CONST_19  C22  C21  C20  C12  180.00   0.0  0
 0T4  CONST_20  C24  C25  C20  C12  180.00   0.0  0
 0T4  CONST_21  H3   C3   C4   C5   180.00   0.0  0
 0T4  CONST_22  H2   C1   C6   C5   180.00   0.0  0
 0T4  CONST_23  H1   C5   C6   C1   180.00   0.0  0
 0T4  CONST_24  H12  C22  C21  C20  180.00   0.0  0
 0T4  CONST_25  H14  C24  C25  C20  180.00   0.0  0
 0T4  CONST_26  H15  C25  C20  C21  180.00   0.0  0
 0T4  CONST_27  H13  C23  C22  C21  180.00   0.0  0
 0T4  CONST_28  H11  C21  C22  C23  180.00   0.0  0
 0T4  CONST_32  C12  N13  C14  C4   180.00   0.0  0
 0T4  CONST_33  H6   N13  C14  C4     0.00   0.0  0
 0T4  CONST_35  C12  N13  C14  O15    0.00   0.0  0
 0T4  Var_01    C5   C4   C14  O15  -27.32  30.0  2
 0T4  Var_02    F29  C7   C6   C5    89.92  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
 0T4  chir_01  C12  N13  C20  C13  negativ

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
 0T4  plan-1  C14   0.020
 0T4  plan-1  C4    0.020
 0T4  plan-1  C5    0.020
 0T4  plan-1  C6    0.020
 0T4  plan-1  C7    0.020
 0T4  plan-1  C1    0.020
 0T4  plan-1  C3    0.020
 0T4  plan-1  C2    0.020
 0T4  plan-1  N8    0.020
 0T4  plan-1  H1    0.020
 0T4  plan-1  H2    0.020
 0T4  plan-1  H3    0.020
 0T4  plan-2  C12   0.020
 0T4  plan-2  C20   0.020
 0T4  plan-2  C21   0.020
 0T4  plan-2  C22   0.020
 0T4  plan-2  C23   0.020
 0T4  plan-2  C24   0.020
 0T4  plan-2  C25   0.020
 0T4  plan-2  H11   0.020
 0T4  plan-2  H12   0.020
 0T4  plan-2  H13   0.020
 0T4  plan-2  H14   0.020
 0T4  plan-2  H15   0.020
 0T4  plan-3  O15   0.020
 0T4  plan-3  C14   0.020
 0T4  plan-3  C4    0.020
 0T4  plan-3  N13   0.020
 0T4  plan-3  C12   0.020
 0T4  plan-3  H6    0.020
 0T4  plan-4  C2    0.020
 0T4  plan-4  N8    0.020
 0T4  plan-4  O10   0.020
 0T4  plan-4  H141  0.020

