# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 18:01:13 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 4-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)C(=O)N[C@@H](C(=O)NO)c2ccc(cc2)n3cccn3
#
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
 3MW  3MW  4-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide  ligand  43  26  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3MW
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
 3MW  C10  C  CR15  0  -0.509   7.0131  -1.7931  -0.0147
 3MW  C21  C  CR16  0  -0.262  -4.8839   0.1426   0.0745
 3MW  C22  C  CR16  0  -0.318  -5.9086  -0.7549   0.2866
 3MW  C24  C  CR16  0  -0.315  -4.3960  -2.5690  -0.1730
 3MW  C23  C  CR6   0   0.329  -5.6874  -2.1365   0.1666
 3MW  N26  N  NH2   0  -0.855  -6.7068  -3.0281   0.3261
 3MW  C25  C  CR16  0  -0.288  -3.3771  -1.6598  -0.3717
 3MW  C19  C  CR6   0  -0.070  -3.5941  -0.2860  -0.2473
 3MW  O20  O  O     0  -0.497  -2.8069   1.9104  -0.6772
 3MW  N13  N  NH1   0  -0.676  -1.2590   0.3225  -0.3868
 3MW  C12  C  CH1   0  -0.236  -0.1816   1.2426  -0.6392
 3MW  C14  C  C     0   0.535  -0.2710   2.4389   0.3191
 3MW  O15  O  O     0  -0.458  -0.4850   2.3088   1.5054
 3MW  N16  N  NH1   0  -0.371   0.0294   3.6045  -0.2831
 3MW  O17  O  OH1   0  -0.542  -0.1136   4.7649   0.4187
 3MW  C03  C  CR6   0   0.086   1.1536   0.5695  -0.4402
 3MW  C04  C  CR16  0  -0.280   1.4406  -0.1386   0.7244
 3MW  C05  C  CR16  0  -0.284   2.6734  -0.7412   0.9043
 3MW  C02  C  CR16  0  -0.301   2.1336   0.6650  -1.4198
 3MW  C01  C  CR16  0  -0.303   3.3705   0.0626  -1.2544
 3MW  C06  C  CR6   0   0.375   3.6440  -0.6399  -0.0873
 3MW  N07  N  NR5   0  -0.400   4.8974  -1.2524   0.0935
 3MW  N08  N  N     0  -0.279   5.0308  -2.2804   0.9356
 3MW  C09  C  CR15  0  -0.033   6.3015  -2.6164   0.8783
 3MW  C11  C  CR15  0   0.039   6.0711  -0.9250  -0.4992
 3MW  H1   H  HCR5  0   0.270   8.0608  -1.8259  -0.2611
 3MW  H3   H  HCR6  0   0.262  -6.8950  -0.3924   0.5495
 3MW  H4   H  HCR6  0   0.264  -4.1979  -3.6279  -0.2860
 3MW  H5   H  HNH2  0   0.389  -7.5213  -2.7201   0.8306
 3MW  H6   H  HNH2  0   0.389  -6.4623  -3.9879   0.5040
 3MW  H7   H  HCR6  0   0.252  -2.4064  -2.0487  -0.6538
 3MW  H8   H  HNH1  0   0.416  -1.0299  -0.6272  -0.1445
 3MW  H9   H  HCH1  0   0.294  -0.2333   1.5988  -1.6734
 3MW  H10  H  HNH1  0   0.414  -0.0703   3.7147  -1.2828
 3MW  H11  H  HOH1  0   0.479   0.7809   5.0501   0.6439
 3MW  H12  H  HCR6  0   0.269   0.7039  -0.2198   1.5133
 3MW  H13  H  HCR6  0   0.279   2.8821  -1.2833   1.8155
 3MW  H14  H  HCR6  0   0.266   1.9296   1.2002  -2.3389
 3MW  H15  H  HCR6  0   0.283   4.0998   0.1290  -2.0504
 3MW  H16  H  HCR5  0   0.269   6.6726  -3.4381   1.4716
 3MW  H17  H  HCR5  0   0.301   6.1581  -0.1044  -1.1913
 3MW  C18  C  C     0   0.560  -2.5416   0.7332  -0.4557
 3MW  H2   H  HCR6  0   0.255  -5.0859   1.2012   0.1733

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
 3MW  O17  N16  single    1.364  0.020  1.364
 3MW  C22  C21  aromatic  1.379  0.020  1.379
 3MW  C22  C23  aromatic  1.404  0.020  1.404
 3MW  N26  C23  single    1.364  0.020  1.364
 3MW  C21  C19  aromatic  1.397  0.020  1.397
 3MW  N16  C14  single    1.346  0.020  1.346
 3MW  C23  C24  aromatic  1.404  0.020  1.404
 3MW  O15  C14  double    1.212  0.020  1.212
 3MW  C14  C12  single    1.535  0.020  1.535
 3MW  C04  C05  aromatic  1.384  0.020  1.384
 3MW  C04  C03  aromatic  1.393  0.020  1.393
 3MW  C05  C06  aromatic  1.391  0.020  1.391
 3MW  N13  C12  single    1.439  0.020  1.439
 3MW  N13  C18  single    1.349  0.020  1.349
 3MW  C19  C18  single    1.480  0.020  1.480
 3MW  C19  C25  aromatic  1.396  0.020  1.396
 3MW  C12  C03  single    1.508  0.020  1.508
 3MW  C11  C10  aromatic  1.370  0.020  1.370
 3MW  C11  N07  aromatic  1.355  0.020  1.355
 3MW  C03  C02  aromatic  1.389  0.020  1.389
 3MW  C24  C25  aromatic  1.380  0.020  1.380
 3MW  C18  O20  double    1.227  0.020  1.227
 3MW  C06  N07  single    1.407  0.020  1.407
 3MW  C06  C01  aromatic  1.389  0.020  1.389
 3MW  C10  C09  aromatic  1.408  0.020  1.408
 3MW  N07  N08  aromatic  1.336  0.020  1.336
 3MW  C02  C01  aromatic  1.386  0.020  1.386
 3MW  C09  N08  aromatic  1.316  0.020  1.316
 3MW  C10  H1   single    0.930  0.020  1.080
 3MW  C21  H2   single    0.930  0.020  1.080
 3MW  C22  H3   single    0.930  0.020  1.080
 3MW  C24  H4   single    0.930  0.020  1.080
 3MW  N26  H5   single    0.890  0.020  1.040
 3MW  N26  H6   single    0.890  0.020  1.040
 3MW  C25  H7   single    0.930  0.020  1.080
 3MW  N13  H8   single    0.860  0.020  1.020
 3MW  C12  H9   single    0.970  0.020  1.090
 3MW  N16  H10  single    0.890  0.020  1.040
 3MW  O17  H11  single    0.850  0.020  0.980
 3MW  C04  H12  single    0.930  0.020  1.080
 3MW  C05  H13  single    0.930  0.020  1.080
 3MW  C02  H14  single    0.930  0.020  1.080
 3MW  C01  H15  single    0.930  0.020  1.080
 3MW  C09  H16  single    0.930  0.020  1.080
 3MW  C11  H17  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
 3MW  H1   C10  C11  127.42  3.000
 3MW  H1   C10  C09  128.26  3.000
 3MW  C11  C10  C09  104.32  3.000
 3MW  H2   C21  C19  119.58  3.000
 3MW  H2   C21  C22  118.95  3.000
 3MW  C19  C21  C22  121.47  3.000
 3MW  H3   C22  C23  119.56  3.000
 3MW  H3   C22  C21  119.76  3.000
 3MW  C23  C22  C21  120.68  3.000
 3MW  H4   C24  C25  119.61  3.000
 3MW  H4   C24  C23  119.65  3.000
 3MW  C25  C24  C23  120.74  3.000
 3MW  N26  C23  C24  120.97  3.000
 3MW  C24  C23  C22  117.95  3.000
 3MW  N26  C23  C22  121.04  3.000
 3MW  H6   N26  H5   113.57  3.000
 3MW  H6   N26  C23  117.56  3.000
 3MW  H5   N26  C23  117.61  3.000
 3MW  H7   C25  C19  121.05  3.000
 3MW  H7   C25  C24  117.56  3.000
 3MW  C19  C25  C24  121.38  3.000
 3MW  C18  C19  C25  123.67  3.000
 3MW  C25  C19  C21  117.77  3.000
 3MW  C18  C19  C21  118.55  3.000
 3MW  H8   N13  C12  118.37  3.000
 3MW  H8   N13  C18  121.07  3.000
 3MW  C12  N13  C18  120.55  3.000
 3MW  H9   C12  C03  108.15  3.000
 3MW  H9   C12  C14  109.46  3.000
 3MW  C03  C12  C14  108.47  3.000
 3MW  H9   C12  N13  109.78  3.000
 3MW  C03  C12  N13  110.75  3.000
 3MW  C14  C12  N13  110.19  3.000
 3MW  N16  C14  O15  124.75  3.000
 3MW  O15  C14  C12  122.51  3.000
 3MW  N16  C14  C12  112.49  3.000
 3MW  H10  N16  O17  113.95  3.000
 3MW  H10  N16  C14  121.00  3.000
 3MW  O17  N16  C14  118.90  3.000
 3MW  H11  O17  N16  105.91  3.000
 3MW  C02  C03  C04  118.64  3.000
 3MW  C02  C03  C12  120.05  3.000
 3MW  C04  C03  C12  121.30  3.000
 3MW  H12  C04  C05  118.61  3.000
 3MW  H12  C04  C03  120.49  3.000
 3MW  C05  C04  C03  120.90  3.000
 3MW  H13  C05  C06  120.19  3.000
 3MW  H13  C05  C04  120.01  3.000
 3MW  C06  C05  C04  119.81  3.000
 3MW  H14  C02  C01  118.97  3.000
 3MW  H14  C02  C03  119.98  3.000
 3MW  C01  C02  C03  121.04  3.000
 3MW  H15  C01  C06  121.10  3.000
 3MW  H15  C01  C02  119.17  3.000
 3MW  C06  C01  C02  119.72  3.000
 3MW  N07  C06  C01  120.23  3.000
 3MW  C01  C06  C05  119.88  3.000
 3MW  N07  C06  C05  119.89  3.000
 3MW  C11  N07  N08  112.04  3.000
 3MW  N08  N07  C06  120.34  3.000
 3MW  C11  N07  C06  127.62  3.000
 3MW  C09  N08  N07  105.40  3.000
 3MW  H16  C09  N08  120.17  3.000
 3MW  H16  C09  C10  128.33  3.000
 3MW  N08  C09  C10  111.50  3.000
 3MW  H17  C11  N07  122.35  3.000
 3MW  H17  C11  C10  130.90  3.000
 3MW  N07  C11  C10  106.74  3.000
 3MW  N13  C18  O20  120.47  3.000
 3MW  O20  C18  C19  122.17  3.000
 3MW  N13  C18  C19  117.35  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
 3MW  CONST_01  C06  N07  C11  C10  180.00   0.0  0
 3MW  CONST_02  N08  N07  C11  C10    0.00   0.0  0
 3MW  CONST_03  N07  N08  C09  C10    0.00   0.0  0
 3MW  CONST_04  C24  C23  C22  C21    0.00   0.0  0
 3MW  CONST_05  C24  C25  C19  C21    0.00   0.0  0
 3MW  CONST_06  C25  C19  C21  C22    0.00   0.0  0
 3MW  CONST_07  C25  C24  C23  C22    0.00   0.0  0
 3MW  CONST_08  C19  C21  C22  C23    0.00   0.0  0
 3MW  CONST_09  C19  C25  C24  C23    0.00   0.0  0
 3MW  CONST_10  C06  C05  C04  C03    0.00   0.0  0
 3MW  CONST_11  C06  C01  C02  C03    0.00   0.0  0
 3MW  CONST_12  N07  C06  C05  C04  180.00   0.0  0
 3MW  CONST_13  C01  C06  C05  C04    0.00   0.0  0
 3MW  CONST_14  C01  C02  C03  C04    0.00   0.0  0
 3MW  CONST_15  C02  C03  C04  C05    0.00   0.0  0
 3MW  CONST_18  C02  C01  C06  C05    0.00   0.0  0
 3MW  CONST_19  N07  C06  C01  C02  180.00   0.0  0
 3MW  CONST_22  C09  N08  N07  C06  180.00   0.0  0
 3MW  CONST_23  C09  C10  C11  N07    0.00   0.0  0
 3MW  CONST_24  C11  C10  C09  N08    0.00   0.0  0
 3MW  CONST_25  C11  N07  N08  C09    0.00   0.0  0
 3MW  CONST_26  N26  C23  C22  C21  180.00   0.0  0
 3MW  CONST_27  C18  C19  C21  C22  180.00   0.0  0
 3MW  CONST_28  C18  C19  C25  C24  180.00   0.0  0
 3MW  CONST_29  C25  C24  C23  N26  180.00   0.0  0
 3MW  CONST_30  C05  C04  C03  C12  180.00   0.0  0
 3MW  CONST_31  C01  C02  C03  C12  180.00   0.0  0
 3MW  CONST_32  H7   C25  C19  C21  180.00   0.0  0
 3MW  CONST_33  H4   C24  C23  C22  180.00   0.0  0
 3MW  CONST_34  H3   C22  C23  C24  180.00   0.0  0
 3MW  CONST_35  H2   C21  C22  C23  180.00   0.0  0
 3MW  CONST_36  H13  C05  C04  C03  180.00   0.0  0
 3MW  CONST_37  H15  C01  C02  C03  180.00   0.0  0
 3MW  CONST_38  H14  C02  C03  C04  180.00   0.0  0
 3MW  CONST_39  H12  C04  C03  C02  180.00   0.0  0
 3MW  CONST_40  H17  C11  N07  C06    0.00   0.0  0
 3MW  CONST_41  H1   C10  C11  N07  180.00   0.0  0
 3MW  CONST_42  H16  C09  N08  N07  180.00   0.0  0
 3MW  CONST_45  C12  N13  C18  C19  180.00   0.0  0
 3MW  CONST_46  H8   N13  C18  C19    0.00   0.0  0
 3MW  CONST_47  C12  N13  C18  O20    0.00   0.0  0
 3MW  CONST_48  O17  N16  C14  C12  180.00   0.0  0
 3MW  CONST_49  O17  N16  C14  O15    0.00   0.0  0
 3MW  Var_01    N13  C18  C19  C21  161.62  30.0  2

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
 3MW  chir_01  C12  C14  N13  C03  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
 3MW  plan-1  C10  0.020
 3MW  plan-1  C06  0.020
 3MW  plan-1  N07  0.020
 3MW  plan-1  N08  0.020
 3MW  plan-1  C09  0.020
 3MW  plan-1  C11  0.020
 3MW  plan-1  H1   0.020
 3MW  plan-1  H16  0.020
 3MW  plan-1  H17  0.020
 3MW  plan-2  C21  0.020
 3MW  plan-2  C22  0.020
 3MW  plan-2  C24  0.020
 3MW  plan-2  C23  0.020
 3MW  plan-2  N26  0.020
 3MW  plan-2  C25  0.020
 3MW  plan-2  C19  0.020
 3MW  plan-2  H3   0.020
 3MW  plan-2  H4   0.020
 3MW  plan-2  H7   0.020
 3MW  plan-2  C18  0.020
 3MW  plan-2  H2   0.020
 3MW  plan-3  C12  0.020
 3MW  plan-3  C03  0.020
 3MW  plan-3  C04  0.020
 3MW  plan-3  C05  0.020
 3MW  plan-3  C02  0.020
 3MW  plan-3  C01  0.020
 3MW  plan-3  C06  0.020
 3MW  plan-3  N07  0.020
 3MW  plan-3  H12  0.020
 3MW  plan-3  H13  0.020
 3MW  plan-3  H14  0.020
 3MW  plan-3  H15  0.020
 3MW  plan-4  C12  0.020
 3MW  plan-4  C14  0.020
 3MW  plan-4  O15  0.020
 3MW  plan-4  N16  0.020
 3MW  plan-4  O17  0.020
 3MW  plan-4  H10  0.020
 3MW  plan-5  C19  0.020
 3MW  plan-5  O20  0.020
 3MW  plan-5  N13  0.020
 3MW  plan-5  C12  0.020
 3MW  plan-5  H8   0.020
 3MW  plan-5  C18  0.020
 3MW  plan-6  C23  0.020
 3MW  plan-6  N26  0.020
 3MW  plan-6  H5   0.020
 3MW  plan-6  H6   0.020

