# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 11:38:50 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C
#
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
 0XF  0XF  6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide  ligand  51  26  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0XF
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
 0XF  N3   N  N     0  -0.339   1.6729   1.6226  -1.1941
 0XF  C5   C  CR6   0   0.009  -0.5262   1.5247  -0.5059
 0XF  C6   C  CR6   0   0.392  -0.3492   0.2624   0.1165
 0XF  C8   C  CR16  0  -0.424   0.9356  -0.2401   0.1187
 0XF  C15  C  CR16  0  -0.370  -3.0387  -0.3658  -1.0618
 0XF  C20  C  CH2   0  -0.437   6.2432  -0.3920   1.4221
 0XF  C21  C  CH2   0  -0.429   4.8771  -0.0517   2.0050
 0XF  C22  C  CH2   0  -0.448   3.8261  -1.0533   1.5441
 0XF  C24  C  CH1   0  -0.095   5.1158  -1.4497  -0.5773
 0XF  C26  C  CH2   0  -0.439   6.1783  -0.4627  -0.0985
 0XF  C1   C  CR6   0   0.486   1.9462   0.4834  -0.5275
 0XF  N2   N  NH1   0  -0.649   3.2271   0.0851  -0.5678
 0XF  N4   N  N     0  -0.264   0.4714   2.1050  -1.1485
 0XF  N7   N  NH1   0  -0.760  -1.3500  -0.4625   0.7072
 0XF  C9   C  C     0   0.494  -1.7613   2.3554  -0.3724
 0XF  O10  O  O     0  -0.472  -2.5277   2.2083   0.5686
 0XF  N11  N  NH2   0  -0.798  -1.9398   3.2662  -1.3403
 0XF  C12  C  CR6   0   0.003  -5.2215  -1.2295  -0.5018
 0XF  C14  C  CR16  0  -0.185  -4.3465  -0.6447  -1.4100
 0XF  C16  C  CR6   0   0.458  -2.6421  -0.6652   0.2375
 0XF  N17  N  N     0  -0.471  -3.4555  -1.2381   1.1125
 0XF  C18  C  CR6   0   0.204  -4.7068  -1.5234   0.7646
 0XF  C19  C  CH3   0  -0.740  -5.5619  -2.1893   1.7985
 0XF  C23  C  CH1   0  -0.097   3.7348  -1.1385   0.0168
 0XF  H1   H  HCR6  0   0.297   1.1347  -1.2072   0.5604
 0XF  H2   H  HCH3  0   0.244  -6.8540  -2.6165  -0.7540
 0XF  H3   H  HCH3  0   0.245  -7.3520  -1.0192  -0.2311
 0XF  H4   H  HCH3  0   0.251  -6.8497  -1.2778  -1.8982
 0XF  H5   H  HCR6  0   0.278  -2.3567   0.0513  -1.7901
 0XF  H6   H  HCH2  0   0.232   6.9866   0.3473   1.7285
 0XF  H7   H  HCH2  0   0.213   6.5791  -1.3550   1.8217
 0XF  H8   H  HCH2  0   0.233   4.9186  -0.0400   3.0962
 0XF  H9   H  HCH2  0   0.218   4.5864   0.9567   1.6935
 0XF  H10  H  HCH2  0   0.228   4.0737  -2.0496   1.9242
 0XF  H11  H  HCH2  0   0.244   2.8522  -0.8023   1.9707
 0XF  H12  H  HCH1  0   0.221   5.3851  -2.4411  -0.1813
 0XF  H13  H  HCH2  0   0.216   5.9717   0.5335  -0.5050
 0XF  H14  H  HCH2  0   0.237   7.1475  -0.7628  -0.5077
 0XF  H15  H  HNH1  0   0.384   3.8010   0.5354  -1.2654
 0XF  H16  H  HNH1  0   0.402  -1.0484  -1.1526   1.3796
 0XF  H17  H  HNH2  0   0.405  -1.2079   3.4447  -2.0076
 0XF  H18  H  HNH2  0   0.400  -2.6597   3.9622  -1.2367
 0XF  H19  H  HCR6  0   0.260  -4.6852  -0.4189  -2.4141
 0XF  H20  H  HCH3  0   0.249  -6.4592  -1.6047   2.0119
 0XF  H21  H  HCH3  0   0.249  -5.9018  -3.1693   1.4564
 0XF  H22  H  HCH3  0   0.253  -5.0107  -2.3232   2.7266
 0XF  H23  H  HCH1  0   0.252   3.0658  -1.9692  -0.2483
 0XF  N25  N  NH2   0  -0.799   5.0448  -1.4250  -2.0289
 0XF  C13  C  CH3   0  -0.737  -6.6396  -1.5513  -0.8652
 0XF  H24  H  HNH2  0   0.350   5.9555  -1.6434  -2.4146
 0XF  H25  H  HNH2  0   0.347   4.4219  -2.1536  -2.3573

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
 0XF  C21  C22  single    1.523  0.020  1.523
 0XF  C21  C20  single    1.524  0.020  1.524
 0XF  C22  C23  single    1.532  0.020  1.532
 0XF  C20  C26  single    1.524  0.020  1.524
 0XF  C23  N2   single    1.448  0.020  1.448
 0XF  C23  C24  single    1.535  0.020  1.535
 0XF  N2   C1   single    1.342  0.020  1.342
 0XF  C26  C24  single    1.527  0.020  1.527
 0XF  C19  C18  single    1.498  0.020  1.498
 0XF  C1   N3   aromatic  1.348  0.020  1.348
 0XF  C1   C8   aromatic  1.401  0.020  1.401
 0XF  C24  N25  single    1.454  0.020  1.454
 0XF  N3   N4   aromatic  1.296  0.020  1.296
 0XF  C8   C6   aromatic  1.380  0.020  1.380
 0XF  C18  N17  aromatic  1.330  0.020  1.330
 0XF  C18  C12  aromatic  1.398  0.020  1.398
 0XF  N17  C16  aromatic  1.325  0.020  1.325
 0XF  N4   C5   aromatic  1.321  0.020  1.321
 0XF  C13  C12  single    1.499  0.020  1.499
 0XF  C6   C5   aromatic  1.419  0.020  1.419
 0XF  C6   N7   single    1.370  0.020  1.370
 0XF  C12  C14  aromatic  1.390  0.020  1.390
 0XF  C5   C9   single    1.494  0.020  1.494
 0XF  C16  N7   single    1.390  0.020  1.390
 0XF  C16  C15  aromatic  1.391  0.020  1.391
 0XF  C14  C15  aromatic  1.382  0.020  1.382
 0XF  C9   N11  single    1.341  0.020  1.341
 0XF  C9   O10  double    1.223  0.020  1.223
 0XF  C8   H1   single    0.930  0.020  1.080
 0XF  C13  H2   single    0.970  0.020  1.090
 0XF  C13  H3   single    0.970  0.020  1.090
 0XF  C13  H4   single    0.970  0.020  1.090
 0XF  C15  H5   single    0.930  0.020  1.080
 0XF  C20  H6   single    0.970  0.020  1.090
 0XF  C20  H7   single    0.970  0.020  1.090
 0XF  C21  H8   single    0.970  0.020  1.090
 0XF  C21  H9   single    0.970  0.020  1.090
 0XF  C22  H10  single    0.970  0.020  1.090
 0XF  C22  H11  single    0.970  0.020  1.090
 0XF  C24  H12  single    0.970  0.020  1.090
 0XF  C26  H13  single    0.970  0.020  1.090
 0XF  C26  H14  single    0.970  0.020  1.090
 0XF  N2   H15  single    0.860  0.020  1.020
 0XF  N7   H16  single    0.890  0.020  1.040
 0XF  N11  H17  single    0.860  0.020  1.020
 0XF  N11  H18  single    0.860  0.020  1.020
 0XF  C14  H19  single    0.930  0.020  1.080
 0XF  C19  H20  single    0.970  0.020  1.090
 0XF  C19  H21  single    0.970  0.020  1.090
 0XF  C19  H22  single    0.970  0.020  1.090
 0XF  C23  H23  single    0.970  0.020  1.090
 0XF  N25  H24  single    0.890  0.020  1.040
 0XF  N25  H25  single    0.890  0.020  1.040

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
 0XF  N4   N3   C1   119.03  3.000
 0XF  C9   C5   N4   115.05  3.000
 0XF  C9   C5   C6   123.96  3.000
 0XF  N4   C5   C6   120.67  3.000
 0XF  N7   C6   C8   119.15  3.000
 0XF  N7   C6   C5   124.68  3.000
 0XF  C8   C6   C5   116.17  3.000
 0XF  H1   C8   C1   121.15  3.000
 0XF  H1   C8   C6   119.85  3.000
 0XF  C1   C8   C6   118.89  3.000
 0XF  H5   C15  C16  122.16  3.000
 0XF  H5   C15  C14  120.33  3.000
 0XF  C16  C15  C14  117.50  3.000
 0XF  H7   C20  H6   106.50  3.000
 0XF  H7   C20  C26  109.65  3.000
 0XF  H6   C20  C26  109.90  3.000
 0XF  H7   C20  C21  109.37  3.000
 0XF  H6   C20  C21  110.59  3.000
 0XF  C26  C20  C21  110.73  3.000
 0XF  H9   C21  H8   106.53  3.000
 0XF  H9   C21  C22  109.66  3.000
 0XF  H8   C21  C22  109.61  3.000
 0XF  H9   C21  C20  109.57  3.000
 0XF  H8   C21  C20  110.52  3.000
 0XF  C22  C21  C20  110.86  3.000
 0XF  H11  C22  H10  105.97  3.000
 0XF  H11  C22  C23  110.42  3.000
 0XF  H10  C22  C23  108.00  3.000
 0XF  H11  C22  C21  110.23  3.000
 0XF  H10  C22  C21  109.71  3.000
 0XF  C23  C22  C21  112.28  3.000
 0XF  H12  C24  N25  112.73  3.000
 0XF  H12  C24  C23  105.27  3.000
 0XF  N25  C24  C23  109.82  3.000
 0XF  H12  C24  C26  107.40  3.000
 0XF  N25  C24  C26  109.64  3.000
 0XF  C23  C24  C26  111.93  3.000
 0XF  H14  C26  H13  106.12  3.000
 0XF  H14  C26  C24  108.78  3.000
 0XF  H13  C26  C24  109.89  3.000
 0XF  H14  C26  C20  110.38  3.000
 0XF  H13  C26  C20  109.64  3.000
 0XF  C24  C26  C20  111.87  3.000
 0XF  N2   C1   C8   123.31  3.000
 0XF  C8   C1   N3   121.22  3.000
 0XF  N2   C1   N3   115.43  3.000
 0XF  H15  N2   C23  117.17  3.000
 0XF  H15  N2   C1   115.54  3.000
 0XF  C23  N2   C1   124.98  3.000
 0XF  C5   N4   N3   123.64  3.000
 0XF  H16  N7   C16  113.77  3.000
 0XF  H16  N7   C6   115.51  3.000
 0XF  C16  N7   C6   127.65  3.000
 0XF  N11  C9   O10  123.64  3.000
 0XF  O10  C9   C5   121.33  3.000
 0XF  N11  C9   C5   115.03  3.000
 0XF  H18  N11  H17  117.76  3.000
 0XF  H18  N11  C9   119.37  3.000
 0XF  H17  N11  C9   120.15  3.000
 0XF  C18  C12  C14  116.64  3.000
 0XF  C14  C12  C13  121.83  3.000
 0XF  C18  C12  C13  121.52  3.000
 0XF  H19  C14  C12  119.76  3.000
 0XF  H19  C14  C15  119.16  3.000
 0XF  C12  C14  C15  121.06  3.000
 0XF  N17  C16  N7   114.25  3.000
 0XF  N7   C16  C15  123.33  3.000
 0XF  N17  C16  C15  122.33  3.000
 0XF  C18  N17  C16  119.85  3.000
 0XF  C19  C18  N17  116.87  3.000
 0XF  N17  C18  C12  122.57  3.000
 0XF  C19  C18  C12  120.56  3.000
 0XF  H22  C19  H21  108.33  3.000
 0XF  H22  C19  H20  108.40  3.000
 0XF  H21  C19  H20  106.61  3.000
 0XF  H22  C19  C18  110.76  3.000
 0XF  H21  C19  C18  111.12  3.000
 0XF  H20  C19  C18  111.47  3.000
 0XF  H23  C23  N2   109.14  3.000
 0XF  H23  C23  C24  107.52  3.000
 0XF  N2   C23  C24  109.30  3.000
 0XF  H23  C23  C22  108.58  3.000
 0XF  C24  C23  C22  110.08  3.000
 0XF  N2   C23  C22  112.11  3.000
 0XF  H25  N25  H24  105.92  3.000
 0XF  H25  N25  C24  109.97  3.000
 0XF  H24  N25  C24  109.44  3.000
 0XF  H4   C13  H3   107.62  3.000
 0XF  H4   C13  H2   107.68  3.000
 0XF  H3   C13  H2   106.73  3.000
 0XF  H4   C13  C12  111.01  3.000
 0XF  H3   C13  C12  111.82  3.000
 0XF  H2   C13  C12  111.74  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
 0XF  CONST_01  C6   C8   C1   N3      0.00   0.0  0
 0XF  CONST_02  C6   C5   N4   N3      0.00   0.0  0
 0XF  CONST_03  C1   N3   N4   C5      0.00   0.0  0
 0XF  CONST_04  C1   C8   C6   C5      0.00   0.0  0
 0XF  CONST_05  N4   N3   C1   C8      0.00   0.0  0
 0XF  CONST_06  N4   C5   C6   C8      0.00   0.0  0
 0XF  CONST_07  C18  N17  C16  C15     0.00   0.0  0
 0XF  CONST_08  C18  C12  C14  C15     0.00   0.0  0
 0XF  CONST_09  C16  N17  C18  C12     0.00   0.0  0
 0XF  CONST_10  C16  C15  C14  C12     0.00   0.0  0
 0XF  CONST_11  N17  C18  C12  C14     0.00   0.0  0
 0XF  CONST_12  N17  C16  C15  C14     0.00   0.0  0
 0XF  CONST_13  C9   C5   N4   N3    180.00   0.0  0
 0XF  CONST_14  N2   C1   C8   C6    180.00   0.0  0
 0XF  CONST_15  C9   C5   C6   C8    180.00   0.0  0
 0XF  CONST_16  N17  C18  C12  C13   180.00   0.0  0
 0XF  CONST_17  C15  C14  C12  C13   180.00   0.0  0
 0XF  CONST_18  N7   C6   C8   C1    180.00   0.0  0
 0XF  CONST_19  N4   N3   C1   N2    180.00   0.0  0
 0XF  CONST_20  N7   C6   C5   N4    180.00   0.0  0
 0XF  CONST_21  C18  N17  C16  N7    180.00   0.0  0
 0XF  CONST_22  C14  C15  C16  N7    180.00   0.0  0
 0XF  CONST_23  C19  C18  C12  C14   180.00   0.0  0
 0XF  CONST_24  C19  C18  N17  C16   180.00   0.0  0
 0XF  CONST_25  C23  N2   C1   N3    180.00   0.0  0
 0XF  CONST_26  C23  N2   C1   C8      0.00   0.0  0
 0XF  CONST_27  H1   C8   C1   N3    180.00   0.0  0
 0XF  CONST_28  H5   C15  C14  C12   180.00   0.0  0
 0XF  CONST_29  H19  C14  C15  C16   180.00   0.0  0
 0XF  CONST_30  H15  N2   C1   N3      0.00   0.0  0
 0XF  CONST_31  H17  N11  C9   C5      0.00   0.0  0
 0XF  CONST_32  H18  N11  C9   C5    180.00   0.0  0
 0XF  Var_01    C23  C22  C21  C20   -56.66  30.0  1
 0XF  Var_02    C24  C26  C20  C21   -55.52  30.0  1
 0XF  Var_03    C26  C20  C21  C22    56.07  30.0  1
 0XF  Var_04    C16  N7   C6   C5     42.23  30.0  2
 0XF  Var_05    N17  C16  N7   C6   -170.21  30.0  2
 0XF  Var_06    N11  C9   C5   C6   -158.95  30.0  2
 0XF  Var_07    H20  C19  C18  C12   -58.04  30.0  2
 0XF  Var_08    H2   C13  C12  C14   120.88  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
 0XF  chir_01  C24  C23  C26  N25  positiv
 0XF  chir_02  C23  N2   C22  C24  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
 0XF  plan-1  N3   0.020
 0XF  plan-1  C5   0.020
 0XF  plan-1  C6   0.020
 0XF  plan-1  C8   0.020
 0XF  plan-1  C1   0.020
 0XF  plan-1  N2   0.020
 0XF  plan-1  N4   0.020
 0XF  plan-1  N7   0.020
 0XF  plan-1  C9   0.020
 0XF  plan-1  H1   0.020
 0XF  plan-2  C15  0.020
 0XF  plan-2  N7   0.020
 0XF  plan-2  C12  0.020
 0XF  plan-2  C14  0.020
 0XF  plan-2  C16  0.020
 0XF  plan-2  N17  0.020
 0XF  plan-2  C18  0.020
 0XF  plan-2  C19  0.020
 0XF  plan-2  H5   0.020
 0XF  plan-2  H19  0.020
 0XF  plan-2  C13  0.020
 0XF  plan-3  C1   0.020
 0XF  plan-3  N2   0.020
 0XF  plan-3  C23  0.020
 0XF  plan-3  H15  0.020
 0XF  plan-4  C5   0.020
 0XF  plan-4  C9   0.020
 0XF  plan-4  O10  0.020
 0XF  plan-4  N11  0.020
 0XF  plan-4  H17  0.020
 0XF  plan-4  H18  0.020

