# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 07:04:30 2021
#   Inital geometry file: a 127 line input string
#   Ligand name: (2~{E})-~{N}-[(1~{R})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]-2-(oxidanylhydrazinylidene)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nccn1Cc2cn(CC[C@@H](NC(=O)\C=N\NO)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
 MXB  MXB  (2~{E})-~{N}-[(1~{R})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]-2-(oxidanylhydrazinylidene)ethanamide  ligand  50  28  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MXB
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
 MXB  N10  N  NR5   0  -0.246  134.2952  111.7508  41.6259
 MXB  C11  C  CH2   0  -0.309  134.9494  110.4579  41.6895
 MXB  C17  C  C1    0  -0.176  138.7623  112.9222  40.1819
 MXB  C21  C  CR6   0   0.165  135.8767  110.1669  37.9323
 MXB  C22  C  CR16  0  -0.313  137.0244  109.4943  37.5271
 MXB  C23  C  CR16  0  -0.238  137.0722  108.8646  36.2898
 MXB  C25  C  CR16  0  -0.241  134.8230  109.5710  35.8400
 MXB  C02  C  CR5   0   0.444  132.8936  115.4000  38.7834
 MXB  C04  C  CR15  0  -0.228  132.8292  117.4560  39.3728
 MXB  C05  C  CR15  0  -0.111  132.3061  116.7508  40.4138
 MXB  C07  C  CH2   0  -0.398  131.8934  114.3144  40.8148
 MXB  C08  C  CR5   0   0.165  133.0099  113.4100  41.2103
 MXB  C09  C  CR15  0  -0.091  133.0778  112.0437  41.1377
 MXB  C12  C  CH2   0  -0.485  135.1441  109.8527  40.3033
 MXB  C13  C  CH1   0  -0.147  135.7715  110.8181  39.2950
 MXB  C24  C  CR16  0  -0.269  135.9723  108.8996  35.4430
 MXB  C26  C  CR16  0  -0.305  134.7792  110.1996  37.0764
 MXB  N03  N  N     0  -0.469  133.1902  116.6068  38.3646
 MXB  N06  N  NR5   0  -0.425  132.3463  115.4391  40.0240
 MXB  N14  N  NH1   0  -0.652  137.0274  111.3117  39.7977
 MXB  N18  N  N     0  -0.169  139.3969  112.0533  40.8593
 MXB  N19  N  NH1   0  -0.203  140.5205  112.3821  41.4855
 MXB  N27  N  N     0  -0.083  134.9422  112.8522  41.9646
 MXB  N28  N  N     0  -0.303  134.1733  113.8570  41.7274
 MXB  O20  O  OH1   0  -0.556  141.2933  111.2720  41.7569
 MXB  H1   H  HCH2  0   0.293  134.3528  109.7885  42.3084
 MXB  H2   H  HCH2  0   0.279  135.8984  110.6207  42.1958
 MXB  H3   H  H     0   0.256  139.1053  113.9434  40.0168
 MXB  H4   H  HCR6  0   0.244  137.8932  109.4632  38.1731
 MXB  H5   H  HCR6  0   0.256  137.9724  108.3451  35.9871
 MXB  H6   H  HCR6  0   0.257  133.9622  109.6092  35.1849
 MXB  H7   H  HCH3  0   0.267  133.2492  114.3650  36.9738
 MXB  H8   H  HCH3  0   0.265  134.0820  113.6739  38.3619
 MXB  H9   H  HCH3  0   0.250  132.3505  113.4119  38.1553
 MXB  H10  H  HCR5  0   0.245  132.9602  118.5245  39.2950
 MXB  H11  H  HCR5  0   0.287  131.9122  117.0500  41.3707
 MXB  H12  H  HCH2  0   0.296  131.3973  114.7198  41.6970
 MXB  H13  H  HCH2  0   0.286  131.1390  113.7500  40.2650
 MXB  H14  H  HCR5  0   0.315  132.3817  111.2977  40.7915
 MXB  H15  H  HCH2  0   0.267  134.1848  109.5145  39.9057
 MXB  H16  H  HCH2  0   0.274  135.7631  108.9581  40.4086
 MXB  H17  H  HCH1  0   0.271  135.1071  111.6795  39.1959
 MXB  H18  H  HCR6  0   0.256  136.0111  108.4096  34.4787
 MXB  H19  H  HCR6  0   0.241  133.8786  110.7246  37.3774
 MXB  H20  H  HNH1  0   0.404  137.6074  110.7118  40.3645
 MXB  H21  H  HNH1  0   0.397  141.0986  113.0744  41.0165
 MXB  H22  H  HOH1  0   0.473  141.2447  111.1635  42.7136
 MXB  C15  C  C     0   0.515  137.4660  112.5595  39.5570
 MXB  C01  C  CH3   0  -0.768  133.1509  114.1420  38.0342
 MXB  O16  O  O     0  -0.481  136.8656  113.3739  38.8700

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
 MXB  C24  C23  aromatic  1.389  0.020  1.389
 MXB  C24  C25  aromatic  1.389  0.020  1.389
 MXB  C23  C22  aromatic  1.389  0.020  1.389
 MXB  C25  C26  aromatic  1.388  0.020  1.388
 MXB  C22  C21  aromatic  1.391  0.020  1.391
 MXB  C26  C21  aromatic  1.392  0.020  1.392
 MXB  C21  C13  single    1.514  0.020  1.514
 MXB  C01  C02  single    1.487  0.020  1.487
 MXB  O16  C15  double    1.223  0.020  1.223
 MXB  C15  N14  single    1.344  0.020  1.344
 MXB  C15  C17  single    1.484  0.020  1.484
 MXB  C13  N14  single    1.440  0.020  1.440
 MXB  C13  C12  single    1.530  0.020  1.530
 MXB  C02  N06  aromatic  1.357  0.020  1.357
 MXB  C02  N03  aromatic  1.311  0.020  1.311
 MXB  C07  N06  single    1.448  0.020  1.448
 MXB  C07  C08  single    1.490  0.020  1.490
 MXB  C17  N18  double    1.271  0.020  1.271
 MXB  N06  C05  aromatic  1.369  0.020  1.369
 MXB  C09  C08  aromatic  1.370  0.020  1.370
 MXB  C09  N10  aromatic  1.344  0.020  1.344
 MXB  C12  C11  single    1.525  0.020  1.525
 MXB  N03  C04  aromatic  1.367  0.020  1.367
 MXB  C08  N28  aromatic  1.349  0.020  1.349
 MXB  N18  N19  single    1.328  0.020  1.328
 MXB  N19  O20  single    1.380  0.020  1.380
 MXB  C05  C04  aromatic  1.362  0.020  1.362
 MXB  N10  C11  single    1.450  0.020  1.450
 MXB  N10  N27  aromatic  1.322  0.020  1.322
 MXB  N28  N27  aromatic  1.287  0.020  1.287
 MXB  C11  H1   single    0.970  0.020  1.090
 MXB  C11  H2   single    0.970  0.020  1.090
 MXB  C17  H3   single    0.930  0.020  1.080
 MXB  C22  H4   single    0.930  0.020  1.080
 MXB  C23  H5   single    0.930  0.020  1.080
 MXB  C25  H6   single    0.930  0.020  1.080
 MXB  C01  H7   single    0.970  0.020  1.090
 MXB  C01  H8   single    0.970  0.020  1.090
 MXB  C01  H9   single    0.970  0.020  1.090
 MXB  C04  H10  single    0.930  0.020  1.080
 MXB  C05  H11  single    0.930  0.020  1.080
 MXB  C07  H12  single    0.970  0.020  1.090
 MXB  C07  H13  single    0.970  0.020  1.090
 MXB  C09  H14  single    0.930  0.020  1.080
 MXB  C12  H15  single    0.970  0.020  1.090
 MXB  C12  H16  single    0.970  0.020  1.090
 MXB  C13  H17  single    0.970  0.020  1.090
 MXB  C24  H18  single    0.930  0.020  1.080
 MXB  C26  H19  single    0.930  0.020  1.080
 MXB  N14  H20  single    0.860  0.020  1.020
 MXB  N19  H21  single    0.890  0.020  1.040
 MXB  O20  H22  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
 MXB  N27  N10  C09  110.79  3.000
 MXB  N27  N10  C11  120.72  3.000
 MXB  C09  N10  C11  128.23  3.000
 MXB  H2   C11  H1   107.77  3.000
 MXB  H2   C11  C12  111.78  3.000
 MXB  H1   C11  C12  110.03  3.000
 MXB  H2   C11  N10  106.29  3.000
 MXB  H1   C11  N10  109.00  3.000
 MXB  C12  C11  N10  111.81  3.000
 MXB  H3   C17  N18  124.32  3.000
 MXB  H3   C17  C15  116.11  3.000
 MXB  N18  C17  C15  119.56  3.000
 MXB  C26  C21  C13  119.24  3.000
 MXB  C13  C21  C22  121.85  3.000
 MXB  C26  C21  C22  118.87  3.000
 MXB  H4   C22  C23  119.38  3.000
 MXB  H4   C22  C21  120.14  3.000
 MXB  C23  C22  C21  120.48  3.000
 MXB  H5   C23  C24  120.02  3.000
 MXB  H5   C23  C22  119.68  3.000
 MXB  C24  C23  C22  120.30  3.000
 MXB  H6   C25  C26  119.88  3.000
 MXB  H6   C25  C24  120.14  3.000
 MXB  C26  C25  C24  119.98  3.000
 MXB  N06  C02  N03  110.90  3.000
 MXB  N03  C02  C01  125.35  3.000
 MXB  N06  C02  C01  123.72  3.000
 MXB  H10  C04  N03  121.99  3.000
 MXB  H10  C04  C05  127.91  3.000
 MXB  N03  C04  C05  110.09  3.000
 MXB  H11  C05  N06  122.00  3.000
 MXB  H11  C05  C04  132.50  3.000
 MXB  N06  C05  C04  105.50  3.000
 MXB  H13  C07  H12  106.60  3.000
 MXB  H13  C07  N06  110.06  3.000
 MXB  H12  C07  N06  107.18  3.000
 MXB  H13  C07  C08  109.75  3.000
 MXB  H12  C07  C08  110.60  3.000
 MXB  N06  C07  C08  112.46  3.000
 MXB  N28  C08  C09  107.94  3.000
 MXB  N28  C08  C07  123.14  3.000
 MXB  C09  C08  C07  128.92  3.000
 MXB  H14  C09  C08  132.50  3.000
 MXB  H14  C09  N10  123.44  3.000
 MXB  C08  C09  N10  104.06  3.000
 MXB  H16  C12  H15  106.20  3.000
 MXB  H16  C12  C13  110.34  3.000
 MXB  H15  C12  C13  108.40  3.000
 MXB  H16  C12  C11  108.03  3.000
 MXB  H15  C12  C11  109.98  3.000
 MXB  C13  C12  C11  113.63  3.000
 MXB  H17  C13  N14  106.97  3.000
 MXB  H17  C13  C12  107.93  3.000
 MXB  N14  C13  C12  110.11  3.000
 MXB  H17  C13  C21  107.44  3.000
 MXB  C12  C13  C21  110.50  3.000
 MXB  N14  C13  C21  113.64  3.000
 MXB  H18  C24  C25  120.21  3.000
 MXB  H18  C24  C23  120.23  3.000
 MXB  C25  C24  C23  119.56  3.000
 MXB  H19  C26  C25  119.50  3.000
 MXB  H19  C26  C21  119.68  3.000
 MXB  C25  C26  C21  120.81  3.000
 MXB  C04  N03  C02  106.05  3.000
 MXB  C07  N06  C05  125.43  3.000
 MXB  C05  N06  C02  107.45  3.000
 MXB  C07  N06  C02  127.12  3.000
 MXB  H20  N14  C15  117.71  3.000
 MXB  H20  N14  C13  119.59  3.000
 MXB  C15  N14  C13  122.70  3.000
 MXB  N19  N18  C17  120.30  3.000
 MXB  H21  N19  O20  108.67  3.000
 MXB  H21  N19  N18  115.61  3.000
 MXB  O20  N19  N18  111.57  3.000
 MXB  N28  N27  N10  108.11  3.000
 MXB  N27  N28  C08  109.09  3.000
 MXB  H22  O20  N19  104.92  3.000
 MXB  O16  C15  N14  123.95  3.000
 MXB  N14  C15  C17  115.87  3.000
 MXB  O16  C15  C17  120.18  3.000
 MXB  H9   C01  H8   107.78  3.000
 MXB  H9   C01  H7   108.18  3.000
 MXB  H8   C01  H7   107.65  3.000
 MXB  H9   C01  C02  112.56  3.000
 MXB  H8   C01  C02  111.03  3.000
 MXB  H7   C01  C02  109.47  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
 MXB  CONST_01  N28  C08  C09  N10     0.00   0.0  0
 MXB  CONST_02  C08  N28  N27  N10     0.00   0.0  0
 MXB  CONST_03  C24  C23  C22  C21     0.00   0.0  0
 MXB  CONST_04  C24  C25  C26  C21     0.00   0.0  0
 MXB  CONST_05  C25  C24  C23  C22     0.00   0.0  0
 MXB  CONST_06  C25  C26  C21  C22     0.00   0.0  0
 MXB  CONST_07  C26  C25  C24  C23     0.00   0.0  0
 MXB  CONST_08  C26  C21  C22  C23     0.00   0.0  0
 MXB  CONST_09  C04  C05  N06  C02     0.00   0.0  0
 MXB  CONST_10  C05  C04  N03  C02     0.00   0.0  0
 MXB  CONST_11  N06  C02  N03  C04     0.00   0.0  0
 MXB  CONST_12  N03  C02  N06  C05     0.00   0.0  0
 MXB  CONST_13  N27  N10  C09  C08     0.00   0.0  0
 MXB  CONST_14  N27  N28  C08  C09     0.00   0.0  0
 MXB  CONST_15  N28  N27  N10  C09     0.00   0.0  0
 MXB  CONST_16  N06  C05  C04  N03     0.00   0.0  0
 MXB  CONST_17  C07  C08  C09  N10   180.00   0.0  0
 MXB  CONST_18  C08  C09  N10  C11   180.00   0.0  0
 MXB  CONST_19  N28  N27  N10  C11   180.00   0.0  0
 MXB  CONST_20  C13  C21  C22  C23   180.00   0.0  0
 MXB  CONST_21  C13  C21  C26  C25   180.00   0.0  0
 MXB  CONST_22  C05  N06  C02  C01   180.00   0.0  0
 MXB  CONST_23  C04  N03  C02  C01   180.00   0.0  0
 MXB  CONST_24  C07  N06  C05  C04   180.00   0.0  0
 MXB  CONST_25  N03  C02  N06  C07   180.00   0.0  0
 MXB  CONST_26  N27  N28  C08  C07   180.00   0.0  0
 MXB  CONST_27  H5   C23  C22  C21   180.00   0.0  0
 MXB  CONST_28  H6   C25  C26  C21   180.00   0.0  0
 MXB  CONST_29  H18  C24  C23  C22   180.00   0.0  0
 MXB  CONST_30  H19  C26  C21  C22   180.00   0.0  0
 MXB  CONST_31  H11  C05  N06  C02   180.00   0.0  0
 MXB  CONST_32  H10  C04  N03  C02   180.00   0.0  0
 MXB  CONST_33  H4   C22  C23  C24   180.00   0.0  0
 MXB  CONST_34  H14  C09  N10  N27   180.00   0.0  0
 MXB  CONST_35  C13  N14  C15  C17   180.00   0.0  0
 MXB  CONST_36  O16  C15  N14  C13     0.00   0.0  0
 MXB  CONST_37  H20  N14  C15  C17     0.00   0.0  0
 MXB  Var_01    C08  C07  N06  C02    65.33  30.0  2
 MXB  Var_02    N06  C07  C08  C09  -133.01  30.0  1
 MXB  Var_03    C12  C11  N10  C09    60.61  30.0  2
 MXB  Var_04    H7   C01  C02  N03   -21.95  30.0  2
 MXB  Var_05    C13  C12  C11  N10    49.25  30.0  1
 MXB  Var_06    O20  N19  N18  C17  -158.85  30.0  3
 MXB  Var_07    N18  C17  C15  N14     2.07  30.0  2
 MXB  Var_08    H3   C17  N18  N19     3.82   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
 MXB  chir_01  C13  C21  N14  C12  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
 MXB  plan-1  C02  0.020
 MXB  plan-1  C04  0.020
 MXB  plan-1  C05  0.020
 MXB  plan-1  C07  0.020
 MXB  plan-1  N03  0.020
 MXB  plan-1  N06  0.020
 MXB  plan-1  H10  0.020
 MXB  plan-1  H11  0.020
 MXB  plan-1  C01  0.020
 MXB  plan-2  N10  0.020
 MXB  plan-2  C11  0.020
 MXB  plan-2  C07  0.020
 MXB  plan-2  C08  0.020
 MXB  plan-2  C09  0.020
 MXB  plan-2  N27  0.020
 MXB  plan-2  N28  0.020
 MXB  plan-2  H14  0.020
 MXB  plan-3  C21  0.020
 MXB  plan-3  C22  0.020
 MXB  plan-3  C23  0.020
 MXB  plan-3  C25  0.020
 MXB  plan-3  C13  0.020
 MXB  plan-3  C24  0.020
 MXB  plan-3  C26  0.020
 MXB  plan-3  H4   0.020
 MXB  plan-3  H5   0.020
 MXB  plan-3  H6   0.020
 MXB  plan-3  H18  0.020
 MXB  plan-3  H19  0.020
 MXB  plan-4  C17  0.020
 MXB  plan-4  C13  0.020
 MXB  plan-4  N14  0.020
 MXB  plan-4  H20  0.020
 MXB  plan-4  C15  0.020
 MXB  plan-4  O16  0.020
 MXB  plan-5  C17  0.020
 MXB  plan-5  N18  0.020
 MXB  plan-5  N19  0.020
 MXB  plan-5  H3   0.020
 MXB  plan-5  C15  0.020

