# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 18:00:41 2021
#   Inital geometry file: a 123 line input string
#   Ligand name: (2~{E})-2-hydroxyimino-~{N}-[(1~{S})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nccn1Cc2cn(CC[C@H](NC(=O)\C=N\O)c3ccccc3)nn2
#
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
 MXK  MXK  (2~{E})-2-hydroxyimino-~{N}-[(1~{S})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamide  ligand  48  27  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MXK
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
 MXK  C13  C  CH1   0  -0.220  135.6679  110.0907  39.1013
 MXK  C15  C  C     0   0.514  135.6045  112.4268  38.1202
 MXK  C17  C  C1    0  -0.170  137.0270  112.6349  38.5108
 MXK  C20  C  CR6   0   0.188  136.2731  109.1238  38.1066
 MXK  C22  C  CR16  0  -0.239  136.1155  107.7907  36.1015
 MXK  C24  C  CR16  0  -0.239  138.1082  107.7024  37.4375
 MXK  C02  C  CR5   0   0.435  133.9558  116.7063  40.4571
 MXK  C04  C  CR15  0  -0.225  133.0214  117.3924  42.2561
 MXK  C05  C  CR15  0  -0.111  132.3689  116.2487  41.9090
 MXK  C08  C  CR5   0   0.171  133.4234  113.4348  40.6028
 MXK  C09  C  CR15  0  -0.084  133.0415  112.1223  40.7031
 MXK  C11  C  CH2   0  -0.324  134.3745  110.0799  41.3202
 MXK  C25  C  CR16  0  -0.314  137.5491  108.6160  38.3227
 MXK  C01  C  CH3   0  -0.768  134.8422  116.5727  39.2720
 MXK  C12  C  CH2   0  -0.447  134.6222  109.3928  39.9806
 MXK  C21  C  CR16  0  -0.310  135.5611  108.7050  36.9854
 MXK  C23  C  CR16  0  -0.267  137.3913  107.2864  36.3249
 MXK  N03  N  N     0  -0.471  134.0051  117.6688  41.3464
 MXK  N06  N  NR5   0  -0.423  132.9675  115.8261  40.7518
 MXK  N10  N  NR5   0  -0.232  134.1304  111.5015  41.1862
 MXK  N14  N  NH1   0  -0.625  135.0599  111.2373  38.4460
 MXK  N18  N  N     0  -0.058  137.4768  113.8161  38.4156
 MXK  N26  N  N     0  -0.098  135.1156  112.3603  41.3750
 MXK  N27  N  N     0  -0.298  134.6977  113.5295  41.0309
 MXK  O16  O  O     0  -0.477  134.9688  113.2892  37.5348
 MXK  O19  O  OH1   0  -0.528  138.7701  113.9187  38.7773
 MXK  H1   H  HCH1  0   0.274  136.4643  110.4412  39.7605
 MXK  H2   H  H     0   0.265  137.6545  111.8126  38.8450
 MXK  H3   H  HCR6  0   0.258  135.5508  107.4708  35.2352
 MXK  H4   H  HCR6  0   0.258  139.1049  107.3209  37.6173
 MXK  H6   H  HCR5  0   0.284  131.5510  115.7122  42.3604
 MXK  H9   H  HCR5  0   0.313  132.1235  111.6094  40.4700
 MXK  H10  H  HCH2  0   0.292  133.5251  109.6241  41.8271
 MXK  H11  H  HCH2  0   0.286  135.2448  109.9773  41.9660
 MXK  H12  H  HCR6  0   0.256  138.1149  108.9408  39.1885
 MXK  H13  H  HCH3  0   0.258  135.5395  117.4071  39.2525
 MXK  H14  H  HCH3  0   0.272  135.4148  115.6446  39.2903
 MXK  H15  H  HCH3  0   0.251  134.2767  116.5853  38.3386
 MXK  H16  H  HCH2  0   0.257  133.6871  109.2823  39.4237
 MXK  H17  H  HCH2  0   0.283  134.9648  108.3821  40.2044
 MXK  H18  H  HCR6  0   0.249  134.5686  109.0930  36.7892
 MXK  H19  H  HCR6  0   0.258  137.8248  106.5766  35.6323
 MXK  H20  H  HNH1  0   0.395  134.1063  111.1212  38.1311
 MXK  H21  H  HOH1  0   0.485  138.9822  114.8527  38.6668
 MXK  C07  C  CH2   0  -0.400  132.6733  114.5997  40.0496
 MXK  H5   H  HCR5  0   0.244  132.8324  118.0324  43.1045
 MXK  H7   H  HCH2  0   0.291  131.6006  114.4145  40.0913
 MXK  H8   H  HCH2  0   0.292  132.9286  114.7342  38.9973

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
 MXK  C23  C24  aromatic  1.387  0.020  1.387
 MXK  C23  C22  aromatic  1.390  0.020  1.390
 MXK  C24  C25  aromatic  1.389  0.020  1.389
 MXK  C22  C21  aromatic  1.387  0.020  1.387
 MXK  C25  C20  aromatic  1.390  0.020  1.390
 MXK  C21  C20  aromatic  1.393  0.020  1.393
 MXK  C20  C13  single    1.513  0.020  1.513
 MXK  C01  C02  single    1.486  0.020  1.486
 MXK  O16  C15  double    1.221  0.020  1.221
 MXK  N14  C15  single    1.348  0.020  1.348
 MXK  N14  C13  single    1.454  0.020  1.454
 MXK  C15  C17  single    1.490  0.020  1.490
 MXK  C13  C12  single    1.534  0.020  1.534
 MXK  C02  N06  aromatic  1.356  0.020  1.356
 MXK  C02  N03  aromatic  1.311  0.020  1.311
 MXK  C07  N06  single    1.443  0.020  1.443
 MXK  C07  C08  single    1.492  0.020  1.492
 MXK  C17  N18  double    1.268  0.020  1.268
 MXK  C09  C08  aromatic  1.371  0.020  1.371
 MXK  C09  N10  aromatic  1.343  0.020  1.343
 MXK  N06  C05  aromatic  1.370  0.020  1.370
 MXK  C12  C11  single    1.526  0.020  1.526
 MXK  C08  N27  aromatic  1.348  0.020  1.348
 MXK  N03  C04  aromatic  1.368  0.020  1.368
 MXK  N18  O19  single    1.347  0.020  1.347
 MXK  N10  C11  single    1.449  0.020  1.449
 MXK  N10  N26  aromatic  1.321  0.020  1.321
 MXK  C05  C04  aromatic  1.362  0.020  1.362
 MXK  N27  N26  aromatic  1.288  0.020  1.288
 MXK  C13  H1   single    0.970  0.020  1.090
 MXK  C17  H2   single    0.930  0.020  1.080
 MXK  C22  H3   single    0.930  0.020  1.080
 MXK  C24  H4   single    0.930  0.020  1.080
 MXK  C04  H5   single    0.930  0.020  1.080
 MXK  C05  H6   single    0.930  0.020  1.080
 MXK  C07  H7   single    0.970  0.020  1.090
 MXK  C07  H8   single    0.970  0.020  1.090
 MXK  C09  H9   single    0.930  0.020  1.080
 MXK  C11  H10  single    0.970  0.020  1.090
 MXK  C11  H11  single    0.970  0.020  1.090
 MXK  C25  H12  single    0.930  0.020  1.080
 MXK  C01  H13  single    0.970  0.020  1.090
 MXK  C01  H14  single    0.970  0.020  1.090
 MXK  C01  H15  single    0.970  0.020  1.090
 MXK  C12  H16  single    0.970  0.020  1.090
 MXK  C12  H17  single    0.970  0.020  1.090
 MXK  C21  H18  single    0.930  0.020  1.080
 MXK  C23  H19  single    0.930  0.020  1.080
 MXK  N14  H20  single    0.860  0.020  1.020
 MXK  O19  H21  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
 MXK  H1   C13  N14  108.91  3.000
 MXK  H1   C13  C12  107.29  3.000
 MXK  N14  C13  C12  109.39  3.000
 MXK  H1   C13  C20  108.07  3.000
 MXK  C12  C13  C20  111.02  3.000
 MXK  N14  C13  C20  112.02  3.000
 MXK  O16  C15  N14  121.93  3.000
 MXK  N14  C15  C17  116.46  3.000
 MXK  O16  C15  C17  121.61  3.000
 MXK  H2   C17  N18  121.54  3.000
 MXK  H2   C17  C15  121.74  3.000
 MXK  N18  C17  C15  116.70  3.000
 MXK  C21  C20  C25  118.99  3.000
 MXK  C21  C20  C13  121.11  3.000
 MXK  C25  C20  C13  119.88  3.000
 MXK  H3   C22  C23  120.01  3.000
 MXK  H3   C22  C21  119.75  3.000
 MXK  C23  C22  C21  120.24  3.000
 MXK  H4   C24  C23  120.23  3.000
 MXK  H4   C24  C25  119.77  3.000
 MXK  C23  C24  C25  120.00  3.000
 MXK  N06  C02  N03  110.88  3.000
 MXK  N03  C02  C01  125.76  3.000
 MXK  N06  C02  C01  123.36  3.000
 MXK  H5   C04  N03  121.92  3.000
 MXK  H5   C04  C05  127.91  3.000
 MXK  N03  C04  C05  110.17  3.000
 MXK  H6   C05  N06  122.15  3.000
 MXK  H6   C05  C04  132.48  3.000
 MXK  N06  C05  C04  105.37  3.000
 MXK  N27  C08  C09  107.91  3.000
 MXK  N27  C08  C07  122.57  3.000
 MXK  C09  C08  C07  129.41  3.000
 MXK  H9   C09  N10  123.27  3.000
 MXK  H9   C09  C08  132.66  3.000
 MXK  N10  C09  C08  104.07  3.000
 MXK  H11  C11  H10  107.93  3.000
 MXK  H11  C11  N10  106.38  3.000
 MXK  H10  C11  N10  108.80  3.000
 MXK  H11  C11  C12  110.41  3.000
 MXK  H10  C11  C12  110.29  3.000
 MXK  N10  C11  C12  112.84  3.000
 MXK  H12  C25  C24  119.72  3.000
 MXK  H12  C25  C20  119.58  3.000
 MXK  C24  C25  C20  120.69  3.000
 MXK  H15  C01  H14  107.23  3.000
 MXK  H15  C01  H13  107.95  3.000
 MXK  H14  C01  H13  108.45  3.000
 MXK  H15  C01  C02  111.84  3.000
 MXK  H14  C01  C02  112.10  3.000
 MXK  H13  C01  C02  109.13  3.000
 MXK  H17  C12  H16  106.23  3.000
 MXK  H17  C12  C11  106.76  3.000
 MXK  H16  C12  C11  110.71  3.000
 MXK  H17  C12  C13  108.97  3.000
 MXK  H16  C12  C13  109.68  3.000
 MXK  C11  C12  C13  114.14  3.000
 MXK  H18  C21  C22  119.12  3.000
 MXK  H18  C21  C20  120.43  3.000
 MXK  C22  C21  C20  120.45  3.000
 MXK  H19  C23  C24  120.19  3.000
 MXK  H19  C23  C22  120.18  3.000
 MXK  C24  C23  C22  119.63  3.000
 MXK  C04  N03  C02  106.00  3.000
 MXK  C07  N06  C05  125.74  3.000
 MXK  C05  N06  C02  107.57  3.000
 MXK  C07  N06  C02  126.46  3.000
 MXK  N26  N10  C11  119.95  3.000
 MXK  N26  N10  C09  110.83  3.000
 MXK  C11  N10  C09  128.56  3.000
 MXK  H20  N14  C15  114.02  3.000
 MXK  H20  N14  C13  116.38  3.000
 MXK  C15  N14  C13  129.48  3.000
 MXK  O19  N18  C17  113.06  3.000
 MXK  N27  N26  N10  108.06  3.000
 MXK  N26  N27  C08  109.13  3.000
 MXK  H21  O19  N18  104.73  3.000
 MXK  H8   C07  H7   106.75  3.000
 MXK  H8   C07  N06  108.47  3.000
 MXK  H7   C07  N06  109.05  3.000
 MXK  H8   C07  C08  109.65  3.000
 MXK  H7   C07  C08  110.37  3.000
 MXK  N06  C07  C08  112.37  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
 MXK  CONST_01  C23  C24  C25  C20     0.00   0.0  0
 MXK  CONST_02  C23  C22  C21  C20     0.00   0.0  0
 MXK  CONST_03  C25  C24  C23  C22     0.00   0.0  0
 MXK  CONST_04  C25  C20  C21  C22     0.00   0.0  0
 MXK  CONST_05  C21  C22  C23  C24     0.00   0.0  0
 MXK  CONST_06  C21  C20  C25  C24     0.00   0.0  0
 MXK  CONST_07  C04  C05  N06  C02     0.00   0.0  0
 MXK  CONST_08  C05  C04  N03  C02     0.00   0.0  0
 MXK  CONST_09  N06  C02  N03  C04     0.00   0.0  0
 MXK  CONST_10  N03  C02  N06  C05     0.00   0.0  0
 MXK  CONST_11  N26  N10  C09  C08     0.00   0.0  0
 MXK  CONST_12  N10  N26  N27  C08     0.00   0.0  0
 MXK  CONST_13  N26  N27  C08  C09     0.00   0.0  0
 MXK  CONST_14  N27  N26  N10  C09     0.00   0.0  0
 MXK  CONST_15  N06  C05  C04  N03     0.00   0.0  0
 MXK  CONST_16  N27  C08  C09  N10     0.00   0.0  0
 MXK  CONST_17  C24  C25  C20  C13   180.00   0.0  0
 MXK  CONST_18  C22  C21  C20  C13   180.00   0.0  0
 MXK  CONST_19  C01  C02  N03  C04   180.00   0.0  0
 MXK  CONST_20  C07  N06  C05  C04   180.00   0.0  0
 MXK  CONST_21  C01  C02  N06  C05   180.00   0.0  0
 MXK  CONST_22  N03  C02  N06  C07   180.00   0.0  0
 MXK  CONST_23  N10  C09  C08  C07   180.00   0.0  0
 MXK  CONST_24  N26  N27  C08  C07   180.00   0.0  0
 MXK  CONST_25  C11  N10  C09  C08   180.00   0.0  0
 MXK  CONST_26  N27  N26  N10  C11   180.00   0.0  0
 MXK  CONST_27  H4   C24  C25  C20   180.00   0.0  0
 MXK  CONST_28  H3   C22  C21  C20   180.00   0.0  0
 MXK  CONST_29  H6   C05  N06  C02   180.00   0.0  0
 MXK  CONST_30  H5   C04  N03  C02   180.00   0.0  0
 MXK  CONST_31  H19  C23  C24  C25   180.00   0.0  0
 MXK  CONST_32  H18  C21  C20  C25   180.00   0.0  0
 MXK  CONST_33  H12  C25  C20  C21   180.00   0.0  0
 MXK  CONST_34  H9   C09  N10  N26   180.00   0.0  0
 MXK  CONST_35  O16  C15  N14  C13   180.00   0.0  0
 MXK  CONST_36  C17  C15  N14  C13     0.00   0.0  0
 MXK  CONST_37  H20  N14  C15  C17   180.00   0.0  0
 MXK  Var_01    C08  C07  N06  C02    89.60  30.0  2
 MXK  Var_02    N06  C07  C08  C09   146.11  30.0  1
 MXK  Var_03    C12  C11  N10  C09    72.39  30.0  2
 MXK  Var_04    H13  C01  C02  N03    -0.37  30.0  2
 MXK  Var_05    N10  C11  C12  C13    49.76  30.0  3
 MXK  Var_06    N18  C17  C15  N14  -168.41  30.0  2
 MXK  Var_07    H2   C17  N18  O19    -0.56   0.0  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
 MXK  chir_01  C13  C20  N14  C12  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
 MXK  plan-1  C02  0.020
 MXK  plan-1  C04  0.020
 MXK  plan-1  C05  0.020
 MXK  plan-1  C01  0.020
 MXK  plan-1  N03  0.020
 MXK  plan-1  N06  0.020
 MXK  plan-1  H6   0.020
 MXK  plan-1  C07  0.020
 MXK  plan-1  H5   0.020
 MXK  plan-2  C08  0.020
 MXK  plan-2  C09  0.020
 MXK  plan-2  C11  0.020
 MXK  plan-2  N10  0.020
 MXK  plan-2  N26  0.020
 MXK  plan-2  N27  0.020
 MXK  plan-2  H9   0.020
 MXK  plan-2  C07  0.020
 MXK  plan-3  C13  0.020
 MXK  plan-3  C20  0.020
 MXK  plan-3  C22  0.020
 MXK  plan-3  C24  0.020
 MXK  plan-3  C25  0.020
 MXK  plan-3  C21  0.020
 MXK  plan-3  C23  0.020
 MXK  plan-3  H3   0.020
 MXK  plan-3  H4   0.020
 MXK  plan-3  H12  0.020
 MXK  plan-3  H18  0.020
 MXK  plan-3  H19  0.020
 MXK  plan-4  C13  0.020
 MXK  plan-4  C15  0.020
 MXK  plan-4  C17  0.020
 MXK  plan-4  N14  0.020
 MXK  plan-4  O16  0.020
 MXK  plan-4  H20  0.020
 MXK  plan-5  C15  0.020
 MXK  plan-5  C17  0.020
 MXK  plan-5  N18  0.020
 MXK  plan-5  O19  0.020
 MXK  plan-5  H2   0.020

