# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 06:56:13 2022
#   Inital geometry file: a 128 line input string
#   Ligand name: ~{N}-~{tert}-butyl-2-methoxy-~{N}'-(3-methoxy-2-methyl-phenyl)carbonyl-pyridine-3-carbohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(C(=O)NN(C(=O)c2cccnc2OC)C(C)(C)C)c1C
#
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
 U0H  U0H  ~{N}-~{tert}-butyl-2-methoxy-~{N}'-(3-methoxy-2-methyl-phenyl)carbonyl-pyridine-3-carbohydrazide  ligand  52  27  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U0H
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
 U0H  C10  C  CH3   0  -0.639  73.5360  54.6360  32.8674
 U0H  C20  C  CH3   0  -0.436  76.2933  53.1795  42.2480
 U0H  C14  C  CR6   0  -0.024  74.6823  53.7848  39.0448
 U0H  C19  C  CH3   0  -0.726  73.4110  53.0282  39.3008
 U0H  C1   C  CR16  0  -0.053  69.9000  54.8337  39.0348
 U0H  C11  C  CH3   0  -0.649  72.7818  57.0381  33.0474
 U0H  C12  C  C     0   0.487  74.0286  54.3233  36.6775
 U0H  C13  C  CR6   0  -0.058  74.9494  54.4498  37.8492
 U0H  C15  C  CR6   0   0.371  75.6496  53.8561  40.0633
 U0H  C16  C  CR16  0  -0.377  76.8241  54.5806  39.8856
 U0H  C17  C  CR16  0  -0.242  77.0516  55.2476  38.6901
 U0H  C18  C  CR16  0  -0.286  76.1205  55.1892  37.6721
 U0H  C2   C  CR6   0   0.533  70.9892  56.1305  37.5151
 U0H  C3   C  CR6   0  -0.208  71.0017  55.1000  36.5599
 U0H  C4   C  CR16  0  -0.148  70.3722  53.9179  36.8985
 U0H  C5   C  CR16  0  -0.344  69.8131  53.7678  38.1636
 U0H  C6   C  CH3   0  -0.417  71.5522  58.3511  38.1091
 U0H  C7   C  C     0   0.540  71.5387  55.2693  35.1734
 U0H  C8   C  CT    0   0.074  73.5124  55.8883  33.7448
 U0H  C9   C  CH3   0  -0.671  74.9524  56.3325  33.9982
 U0H  N1   N  N     0  -0.457  70.4672  55.9957  38.7137
 U0H  N2   N  NT    0  -0.317  72.8521  55.6065  35.0566
 U0H  N3   N  NH1   0  -0.501  73.6199  55.5192  36.1814
 U0H  O2   O  O     0  -0.451  70.8084  55.0883  34.2178
 U0H  O3   O  O     0  -0.437  73.6906  53.2578  36.2023
 U0H  O4   O  O2    0  -0.462  75.3545  53.1850  41.1922
 U0H  H1   H  HCH3  0   0.232  74.0536  53.8196  33.3704
 U0H  H2   H  HCH3  0   0.242  72.5361  54.3016  32.6025
 U0H  H3   H  HCH3  0   0.228  74.0712  54.8543  31.9422
 U0H  H4   H  HCH3  0   0.260  75.8623  52.5715  43.0395
 U0H  H5   H  HCH3  0   0.229  77.2462  52.7378  41.9449
 U0H  H6   H  HCH3  0   0.229  76.4781  54.1838  42.6382
 U0H  H7   H  HCH3  0   0.249  73.5784  51.9494  39.2888
 U0H  H8   H  HCH3  0   0.244  73.0017  53.2760  40.2796
 U0H  H9   H  HCH3  0   0.253  72.6426  53.2475  38.5655
 U0H  H10  H  HCR6  0   0.268  69.4923  54.7632  40.0366
 U0H  H11  H  HCH3  0   0.232  72.7445  57.9187  33.6905
 U0H  H12  H  HCH3  0   0.233  73.3250  57.3095  32.1414
 U0H  H13  H  HCH3  0   0.246  71.7678  56.7765  32.7580
 U0H  H14  H  HCR6  0   0.282  77.5707  54.6386  40.6659
 U0H  H15  H  HCR6  0   0.262  77.9677  55.8080  38.5586
 U0H  H16  H  HCR6  0   0.267  76.3124  55.6939  36.7342
 U0H  H17  H  HCR6  0   0.277  70.3319  53.1051  36.1845
 U0H  H18  H  HCR6  0   0.270  69.3326  52.8471  38.4614
 U0H  H19  H  HCH3  0   0.248  72.0431  59.1839  37.6130
 U0H  H20  H  HCH3  0   0.233  70.5486  58.6507  38.4119
 U0H  H21  H  HCH3  0   0.232  72.1202  58.0730  38.9973
 U0H  H22  H  HCH3  0   0.239  75.0106  57.2090  34.6446
 U0H  H23  H  HCH3  0   0.244  75.5681  55.5404  34.4238
 U0H  H24  H  HCH3  0   0.249  75.3942  56.6035  33.0394
 U0H  H25  H  HNH1  0   0.421  73.8572  56.3798  36.6534
 U0H  O1   O  O2    0  -0.469  71.5210  57.2981  37.1543

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
 U0H  C10  C8   single    1.529  0.020  1.529
 U0H  C11  C8   single    1.530  0.020  1.530
 U0H  C8   C9   single    1.528  0.020  1.528
 U0H  C8   N2   single    1.495  0.020  1.495
 U0H  O2   C7   double    1.216  0.020  1.216
 U0H  N2   C7   single    1.361  0.020  1.361
 U0H  N2   N3   single    1.365  0.020  1.365
 U0H  C7   C3   single    1.496  0.020  1.496
 U0H  O3   C12  double    1.215  0.020  1.215
 U0H  N3   C12  single    1.358  0.020  1.358
 U0H  C3   C4   aromatic  1.381  0.020  1.381
 U0H  C3   C2   aromatic  1.405  0.020  1.405
 U0H  C12  C13  single    1.496  0.020  1.496
 U0H  C4   C5   aromatic  1.391  0.020  1.391
 U0H  O1   C2   single    1.333  0.020  1.333
 U0H  O1   C6   single    1.422  0.020  1.422
 U0H  C2   N1   aromatic  1.314  0.020  1.314
 U0H  C18  C13  aromatic  1.396  0.020  1.396
 U0H  C18  C17  aromatic  1.381  0.020  1.381
 U0H  C13  C14  aromatic  1.394  0.020  1.394
 U0H  C5   C1   aromatic  1.379  0.020  1.379
 U0H  C17  C16  aromatic  1.388  0.020  1.388
 U0H  N1   C1   aromatic  1.332  0.020  1.332
 U0H  C14  C19  single    1.501  0.020  1.501
 U0H  C14  C15  aromatic  1.406  0.020  1.406
 U0H  C16  C15  aromatic  1.391  0.020  1.391
 U0H  C15  O4   single    1.346  0.020  1.346
 U0H  O4   C20  single    1.413  0.020  1.413
 U0H  C10  H1   single    0.970  0.020  1.090
 U0H  C10  H2   single    0.970  0.020  1.090
 U0H  C10  H3   single    0.970  0.020  1.090
 U0H  C20  H4   single    0.970  0.020  1.090
 U0H  C20  H5   single    0.970  0.020  1.090
 U0H  C20  H6   single    0.970  0.020  1.090
 U0H  C19  H7   single    0.970  0.020  1.090
 U0H  C19  H8   single    0.970  0.020  1.090
 U0H  C19  H9   single    0.970  0.020  1.090
 U0H  C1   H10  single    0.930  0.020  1.080
 U0H  C11  H11  single    0.970  0.020  1.090
 U0H  C11  H12  single    0.970  0.020  1.090
 U0H  C11  H13  single    0.970  0.020  1.090
 U0H  C16  H14  single    0.930  0.020  1.080
 U0H  C17  H15  single    0.930  0.020  1.080
 U0H  C18  H16  single    0.930  0.020  1.080
 U0H  C4   H17  single    0.930  0.020  1.080
 U0H  C5   H18  single    0.930  0.020  1.080
 U0H  C6   H19  single    0.970  0.020  1.090
 U0H  C6   H20  single    0.970  0.020  1.090
 U0H  C6   H21  single    0.970  0.020  1.090
 U0H  C9   H22  single    0.970  0.020  1.090
 U0H  C9   H23  single    0.970  0.020  1.090
 U0H  C9   H24  single    0.970  0.020  1.090
 U0H  N3   H25  single    0.860  0.020  1.020

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
 U0H  H3   C10  H2   107.83  3.000
 U0H  H3   C10  H1   107.96  3.000
 U0H  H2   C10  H1   108.59  3.000
 U0H  H3   C10  C8   109.29  3.000
 U0H  H2   C10  C8   112.18  3.000
 U0H  H1   C10  C8   110.86  3.000
 U0H  H6   C20  H5   108.83  3.000
 U0H  H6   C20  H4   108.72  3.000
 U0H  H5   C20  H4   108.76  3.000
 U0H  H6   C20  O4   112.05  3.000
 U0H  H5   C20  O4   111.94  3.000
 U0H  H4   C20  O4   106.43  3.000
 U0H  C15  C14  C13  117.72  3.000
 U0H  C15  C14  C19  118.97  3.000
 U0H  C13  C14  C19  123.30  3.000
 U0H  H9   C19  H8   107.25  3.000
 U0H  H9   C19  H7   107.49  3.000
 U0H  H8   C19  H7   106.99  3.000
 U0H  H9   C19  C14  112.45  3.000
 U0H  H8   C19  C14  110.90  3.000
 U0H  H7   C19  C14  111.49  3.000
 U0H  H10  C1   N1   116.08  3.000
 U0H  H10  C1   C5   120.65  3.000
 U0H  N1   C1   C5   123.27  3.000
 U0H  H13  C11  H12  107.67  3.000
 U0H  H13  C11  H11  108.63  3.000
 U0H  H12  C11  H11  107.81  3.000
 U0H  H13  C11  C8   112.70  3.000
 U0H  H12  C11  C8   109.13  3.000
 U0H  H11  C11  C8   110.74  3.000
 U0H  O3   C12  N3   123.09  3.000
 U0H  N3   C12  C13  113.40  3.000
 U0H  O3   C12  C13  123.51  3.000
 U0H  C18  C13  C12  117.51  3.000
 U0H  C18  C13  C14  121.48  3.000
 U0H  C12  C13  C14  120.90  3.000
 U0H  O4   C15  C16  123.49  3.000
 U0H  O4   C15  C14  115.55  3.000
 U0H  C16  C15  C14  120.96  3.000
 U0H  H14  C16  C17  118.86  3.000
 U0H  H14  C16  C15  121.23  3.000
 U0H  C17  C16  C15  119.91  3.000
 U0H  H15  C17  C18  120.21  3.000
 U0H  H15  C17  C16  119.50  3.000
 U0H  C18  C17  C16  120.28  3.000
 U0H  H16  C18  C17  119.97  3.000
 U0H  H16  C18  C13  120.37  3.000
 U0H  C17  C18  C13  119.63  3.000
 U0H  O1   C2   N1   119.69  3.000
 U0H  N1   C2   C3   123.24  3.000
 U0H  O1   C2   C3   117.06  3.000
 U0H  C7   C3   C4   119.18  3.000
 U0H  C4   C3   C2   117.18  3.000
 U0H  C7   C3   C2   123.37  3.000
 U0H  H17  C4   C5   120.25  3.000
 U0H  H17  C4   C3   119.85  3.000
 U0H  C5   C4   C3   119.89  3.000
 U0H  H18  C5   C4   121.42  3.000
 U0H  H18  C5   C1   120.82  3.000
 U0H  C4   C5   C1   117.75  3.000
 U0H  H21  C6   H20  108.87  3.000
 U0H  H21  C6   H19  109.39  3.000
 U0H  H20  C6   H19  109.39  3.000
 U0H  H21  C6   O1   111.69  3.000
 U0H  H20  C6   O1   111.71  3.000
 U0H  H19  C6   O1   105.72  3.000
 U0H  O2   C7   N2   123.29  3.000
 U0H  N2   C7   C3   116.99  3.000
 U0H  O2   C7   C3   119.71  3.000
 U0H  N2   C8   C9   108.99  3.000
 U0H  N2   C8   C11  109.31  3.000
 U0H  C9   C8   C11  107.88  3.000
 U0H  N2   C8   C10  110.84  3.000
 U0H  C9   C8   C10  108.58  3.000
 U0H  C11  C8   C10  111.17  3.000
 U0H  H24  C9   H23  107.18  3.000
 U0H  H24  C9   H22  107.46  3.000
 U0H  H23  C9   H22  108.81  3.000
 U0H  H24  C9   C8   107.96  3.000
 U0H  H23  C9   C8   112.70  3.000
 U0H  H22  C9   C8   112.47  3.000
 U0H  C2   N1   C1   118.58  3.000
 U0H  N3   N2   C8   119.12  3.000
 U0H  N3   N2   C7   117.15  3.000
 U0H  C8   N2   C7   123.23  3.000
 U0H  H25  N3   N2   117.58  3.000
 U0H  H25  N3   C12  120.60  3.000
 U0H  N2   N3   C12  121.80  3.000
 U0H  C15  O4   C20  118.88  3.000
 U0H  C6   O1   C2   118.41  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
 U0H  CONST_01  C17  C18  C13  C14     0.00   0.0  0
 U0H  CONST_02  C17  C16  C15  C14     0.00   0.0  0
 U0H  CONST_03  C3   C4   C5   C1      0.00   0.0  0
 U0H  CONST_04  C3   C2   N1   C1      0.00   0.0  0
 U0H  CONST_05  C16  C17  C18  C13     0.00   0.0  0
 U0H  CONST_06  C16  C15  C14  C13     0.00   0.0  0
 U0H  CONST_07  C18  C13  C14  C15     0.00   0.0  0
 U0H  CONST_08  C18  C17  C16  C15     0.00   0.0  0
 U0H  CONST_09  C5   C4   C3   C2      0.00   0.0  0
 U0H  CONST_10  C5   C1   N1   C2      0.00   0.0  0
 U0H  CONST_11  N1   C2   C3   C4      0.00   0.0  0
 U0H  CONST_12  N1   C1   C5   C4      0.00   0.0  0
 U0H  CONST_13  C18  C13  C14  C19   180.00   0.0  0
 U0H  CONST_14  C16  C15  C14  C19   180.00   0.0  0
 U0H  CONST_15  O1   C2   N1   C1    180.00   0.0  0
 U0H  CONST_16  C17  C18  C13  C12   180.00   0.0  0
 U0H  CONST_17  C15  C14  C13  C12   180.00   0.0  0
 U0H  CONST_18  O4   C15  C14  C13   180.00   0.0  0
 U0H  CONST_19  O4   C15  C16  C17   180.00   0.0  0
 U0H  CONST_20  O1   C2   C3   C4    180.00   0.0  0
 U0H  CONST_21  C7   C3   C4   C5    180.00   0.0  0
 U0H  CONST_22  N1   C2   C3   C7    180.00   0.0  0
 U0H  CONST_23  H16  C18  C13  C14   180.00   0.0  0
 U0H  CONST_24  H14  C16  C15  C14   180.00   0.0  0
 U0H  CONST_25  H17  C4   C5   C1    180.00   0.0  0
 U0H  CONST_26  H15  C17  C18  C13   180.00   0.0  0
 U0H  CONST_27  H10  C1   N1   C2    180.00   0.0  0
 U0H  CONST_28  H18  C5   C4   C3    180.00   0.0  0
 U0H  CONST_29  N2   N3   C12  C13   180.00   0.0  0
 U0H  CONST_30  C8   N2   C7   C3    180.00   0.0  0
 U0H  CONST_31  N3   N2   C7   C3      0.00   0.0  0
 U0H  CONST_32  H25  N3   C12  C13     0.00   0.0  0
 U0H  CONST_33  O2   C7   N2   C8      0.00   0.0  0
 U0H  CONST_34  O3   C12  N3   N2      0.00   0.0  0
 U0H  CONST_35  O2   C7   N2   N3    180.00   0.0  0
 U0H  Var_01    C14  C15  O4   C20   178.33  30.0  1
 U0H  Var_02    O3   C12  C13  C14   -54.07  30.0  2
 U0H  Var_03    O2   C7   C3   C2   -120.24  30.0  2
 U0H  Var_04    N1   C2   O1   C6      2.50  30.0  2
 U0H  Var_05    H7   C19  C14  C13   107.31  30.0  2
 U0H  Var_06    H4   C20  O4   C15  -178.97  30.0  3
 U0H  Var_07    H19  C6   O1   C2    178.62  30.0  3
 U0H  Var_08    C7   N2   C8   C10   -64.73  30.0  3
 U0H  Var_09    C8   N2   N3   C12   -97.52  30.0  2
 U0H  Var_10    H11  C11  C8   C10   178.40  30.0  3
 U0H  Var_11    H22  C9   C8   C10  -178.36  30.0  3
 U0H  Var_12    H1   C10  C8   C11  -179.76  30.0  3

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
 U0H  plan-1  C14  0.020
 U0H  plan-1  C19  0.020
 U0H  plan-1  C12  0.020
 U0H  plan-1  C13  0.020
 U0H  plan-1  C15  0.020
 U0H  plan-1  C16  0.020
 U0H  plan-1  C17  0.020
 U0H  plan-1  C18  0.020
 U0H  plan-1  O4   0.020
 U0H  plan-1  H14  0.020
 U0H  plan-1  H15  0.020
 U0H  plan-1  H16  0.020
 U0H  plan-2  C1   0.020
 U0H  plan-2  C2   0.020
 U0H  plan-2  C3   0.020
 U0H  plan-2  C4   0.020
 U0H  plan-2  C5   0.020
 U0H  plan-2  C7   0.020
 U0H  plan-2  N1   0.020
 U0H  plan-2  H10  0.020
 U0H  plan-2  H17  0.020
 U0H  plan-2  H18  0.020
 U0H  plan-2  O1   0.020
 U0H  plan-3  C12  0.020
 U0H  plan-3  C13  0.020
 U0H  plan-3  N2   0.020
 U0H  plan-3  N3   0.020
 U0H  plan-3  O3   0.020
 U0H  plan-3  H25  0.020
 U0H  plan-4  C3   0.020
 U0H  plan-4  C7   0.020
 U0H  plan-4  C8   0.020
 U0H  plan-4  N2   0.020
 U0H  plan-4  N3   0.020
 U0H  plan-4  O2   0.020

