# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 19:33:04 2022
#   Inital geometry file: a 72 line input string
#   Ligand name: 6-[cyclobutyl(methyl)amino]pyridazine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C1CCC1)c2ccc(nn2)C(N)=O
#
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
 WZM  WZM  6-[cyclobutyl(methyl)amino]pyridazine-3-carboxamide  ligand  29  15  .  2022-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_WZM
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
 WZM  C4   C  CR6   0   0.062  16.4860  64.5457  39.1354
 WZM  C5   C  C     0   0.499  17.2884  63.7778  38.1368
 WZM  C6   C  CH3   0  -0.557  13.5350  66.3401  42.6769
 WZM  C7   C  CH1   0  -0.044  14.4626  68.3186  41.4217
 WZM  C8   C  CH2   0  -0.483  13.9722  69.2643  42.5302
 WZM  C9   C  CH2   0  -0.454  15.0676  70.2503  42.0875
 WZM  C10  C  CH2   0  -0.435  15.8115  69.0603  41.4569
 WZM  N1   N  N     0  -0.329  15.7175  66.5979  39.8014
 WZM  N2   N  N     0  -0.272  16.3963  65.8510  38.9788
 WZM  C3   C  CR6   0   0.512  15.0867  66.0496  40.8526
 WZM  N3   N  NH2   0  -0.810  17.8369  64.5095  37.1607
 WZM  C1   C  CR16  0  -0.225  15.8525  63.8948  40.2008
 WZM  C2   C  CR16  0  -0.297  15.1355  64.6523  41.0786
 WZM  N4   N  NT    0  -0.497  14.4166  66.8876  41.6666
 WZM  O1   O  O     0  -0.474  17.4117  62.5648  38.2388
 WZM  H5   H  HCH3  0   0.281  12.9209  67.1299  43.0960
 WZM  H6   H  HCH3  0   0.248  12.8578  65.5960  42.2534
 WZM  H7   H  HCH3  0   0.245  14.0864  65.8750  43.4975
 WZM  H8   H  HCH1  0   0.240  13.9483  68.5585  40.4847
 WZM  H10  H  HCH2  0   0.244  12.9307  69.5845  42.5057
 WZM  H9   H  HCH2  0   0.239  14.2016  68.8737  43.5230
 WZM  H12  H  HCH2  0   0.236  15.5757  70.8136  42.8685
 WZM  H11  H  HCH2  0   0.231  14.7069  70.9471  41.3304
 WZM  H13  H  HCH2  0   0.227  16.4941  68.5938  42.1698
 WZM  H14  H  HCH2  0   0.236  16.3283  69.2131  40.5123
 WZM  H3   H  HNH2  0   0.402  18.3950  64.0718  36.4470
 WZM  H4   H  HNH2  0   0.406  17.7037  65.5065  37.1302
 WZM  H1   H  HCR6  0   0.279  15.9339  62.8240  40.3242
 WZM  H2   H  HCR6  0   0.291  14.6386  64.1951  41.9215

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
 WZM  N3   C5   single    1.338  0.020  1.338
 WZM  C5   O1   double    1.223  0.020  1.223
 WZM  C5   C4   single    1.494  0.020  1.494
 WZM  N2   C4   aromatic  1.318  0.020  1.318
 WZM  N2   N1   aromatic  1.302  0.020  1.302
 WZM  C4   C1   aromatic  1.400  0.020  1.400
 WZM  N1   C3   aromatic  1.343  0.020  1.343
 WZM  C1   C2   aromatic  1.363  0.020  1.363
 WZM  C3   C2   aromatic  1.416  0.020  1.416
 WZM  C3   N4   single    1.347  0.020  1.347
 WZM  N4   C7   single    1.453  0.020  1.453
 WZM  N4   C6   single    1.448  0.020  1.448
 WZM  C7   C10  single    1.540  0.020  1.540
 WZM  C7   C8   single    1.537  0.020  1.537
 WZM  C10  C9   single    1.539  0.020  1.539
 WZM  C9   C8   single    1.539  0.020  1.539
 WZM  C6   H5   single    0.970  0.020  1.090
 WZM  C6   H6   single    0.970  0.020  1.090
 WZM  C6   H7   single    0.970  0.020  1.090
 WZM  C7   H8   single    0.970  0.020  1.090
 WZM  C8   H10  single    0.970  0.020  1.090
 WZM  C8   H9   single    0.970  0.020  1.090
 WZM  C9   H12  single    0.970  0.020  1.090
 WZM  C9   H11  single    0.970  0.020  1.090
 WZM  C10  H13  single    0.970  0.020  1.090
 WZM  C10  H14  single    0.970  0.020  1.090
 WZM  N3   H3   single    0.860  0.020  1.020
 WZM  N3   H4   single    0.860  0.020  1.020
 WZM  C1   H1   single    0.930  0.020  1.080
 WZM  C2   H2   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
 WZM  C1   C4   N2   121.35  3.000
 WZM  C1   C4   C5   120.85  3.000
 WZM  N2   C4   C5   117.80  3.000
 WZM  O1   C5   N3   124.18  3.000
 WZM  O1   C5   C4   120.54  3.000
 WZM  N3   C5   C4   115.28  3.000
 WZM  H7   C6   H6   108.32  3.000
 WZM  H7   C6   H5   107.79  3.000
 WZM  H6   C6   H5   107.15  3.000
 WZM  H7   C6   N4   112.19  3.000
 WZM  H6   C6   N4   111.39  3.000
 WZM  H5   C6   N4   109.81  3.000
 WZM  H8   C7   N4   110.19  3.000
 WZM  H8   C7   C10  108.99  3.000
 WZM  N4   C7   C10  119.90  3.000
 WZM  H8   C7   C8   109.41  3.000
 WZM  C10  C7   C8    88.09  3.000
 WZM  N4   C7   C8   118.32  3.000
 WZM  H9   C8   H10  109.05  3.000
 WZM  H9   C8   C9   109.97  3.000
 WZM  H10  C8   C9   119.05  3.000
 WZM  H9   C8   C7   111.64  3.000
 WZM  H10  C8   C7   117.99  3.000
 WZM  C9   C8   C7    87.69  3.000
 WZM  H11  C9   H12  108.77  3.000
 WZM  H11  C9   C10  111.69  3.000
 WZM  H12  C9   C10  117.94  3.000
 WZM  H11  C9   C8   111.95  3.000
 WZM  H12  C9   C8   117.22  3.000
 WZM  C10  C9   C8    88.08  3.000
 WZM  H14  C10  H13  109.28  3.000
 WZM  H14  C10  C9   118.49  3.000
 WZM  H13  C10  C9   111.42  3.000
 WZM  H14  C10  C7   117.66  3.000
 WZM  H13  C10  C7   110.91  3.000
 WZM  C9   C10  C7    87.61  3.000
 WZM  C3   N1   N2   120.35  3.000
 WZM  N1   N2   C4   121.91  3.000
 WZM  N4   C3   C2   122.32  3.000
 WZM  N4   C3   N1   116.92  3.000
 WZM  C2   C3   N1   120.76  3.000
 WZM  H4   N3   H3   118.87  3.000
 WZM  H4   N3   C5   120.65  3.000
 WZM  H3   N3   C5   120.47  3.000
 WZM  H1   C1   C2   121.10  3.000
 WZM  H1   C1   C4   120.89  3.000
 WZM  C2   C1   C4   118.01  3.000
 WZM  H2   C2   C1   120.61  3.000
 WZM  H2   C2   C3   121.76  3.000
 WZM  C1   C2   C3   117.62  3.000
 WZM  C3   N4   C7   119.69  3.000
 WZM  C7   N4   C6   120.62  3.000
 WZM  C3   N4   C6   119.29  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
 WZM  CONST_01  C3  N1  N2   C4    0.00   0.0  0
 WZM  CONST_02  C3  C2  C1   C4    0.00   0.0  0
 WZM  CONST_03  C1  C4  N2   N1    0.00   0.0  0
 WZM  CONST_04  C1  C2  C3   N1    0.00   0.0  0
 WZM  CONST_05  C2  C1  C4   N2    0.00   0.0  0
 WZM  CONST_06  C2  C3  N1   N2    0.00   0.0  0
 WZM  CONST_07  N1  N2  C4   C5  180.00   0.0  0
 WZM  CONST_08  C2  C1  C4   C5  180.00   0.0  0
 WZM  CONST_09  N4  C3  N1   N2  180.00   0.0  0
 WZM  CONST_10  N4  C3  C2   C1  180.00   0.0  0
 WZM  CONST_11  N1  C3  N4   C7    0.00   0.0  0
 WZM  CONST_12  C2  C3  N4   C7  180.00   0.0  0
 WZM  CONST_13  H2  C2  C1   C4  180.00   0.0  0
 WZM  CONST_14  H1  C1  C4   N2  180.00   0.0  0
 WZM  CONST_15  N1  C3  N4   C6  180.00   0.0  0
 WZM  CONST_16  C2  C3  N4   C6    0.00   0.0  0
 WZM  CONST_17  H3  N3  C5   C4  180.00   0.0  0
 WZM  CONST_18  H4  N3  C5   C4    0.00   0.0  0
 WZM  Var_01    C8  C9  C10  C7   21.82  30.0  1
 WZM  Var_02    N3  C5  C4   N2   -0.46  30.0  2
 WZM  Var_03    H5  C6  N4   C7    4.77  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
 WZM  chir_01  C7  N4  C10  C8  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
 WZM  plan-1  C4  0.020
 WZM  plan-1  C5  0.020
 WZM  plan-1  N1  0.020
 WZM  plan-1  N2  0.020
 WZM  plan-1  C3  0.020
 WZM  plan-1  C1  0.020
 WZM  plan-1  C2  0.020
 WZM  plan-1  N4  0.020
 WZM  plan-1  H1  0.020
 WZM  plan-1  H2  0.020
 WZM  plan-2  C6  0.020
 WZM  plan-2  C7  0.020
 WZM  plan-2  C3  0.020
 WZM  plan-2  N4  0.020
 WZM  plan-3  C4  0.020
 WZM  plan-3  C5  0.020
 WZM  plan-3  N3  0.020
 WZM  plan-3  O1  0.020
 WZM  plan-3  H3  0.020
 WZM  plan-3  H4  0.020

