# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 00:28:28 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]1(F)CCC[C@H]1Nc2c3cccn3ncc2C(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
 3QX  3QX  4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide  ligand  37  20  .  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_3QX
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
 3QX  C1   C  CR6   0  -0.243  -1.6260  -1.2579   0.4065
 3QX  C2   C  CR16  0  -0.103  -3.0194  -1.0081   0.4042
 3QX  N3   N  N     0  -0.274  -3.6103   0.0829   0.0445
 3QX  N4   N  N     0  -0.374  -2.7788   1.0593  -0.3639
 3QX  C5   C  CR56  0   0.390  -1.3960   0.9875  -0.4584
 3QX  C6   C  CR6   0   0.365  -0.7656  -0.2348  -0.0572
 3QX  C7   C  CR15  0  -0.051  -3.2156   2.2619  -0.7919
 3QX  C8   C  CR15  0  -0.334  -2.1158   2.9978  -1.1786
 3QX  C9   C  CR15  0  -0.409  -0.9764   2.2099  -0.9782
 3QX  C10  C  C     0   0.542  -1.0960  -2.5458   0.8760
 3QX  N11  N  NH2   0  -0.824  -1.9369  -3.3742   1.5253
 3QX  O12  O  O     0  -0.522   0.0769  -2.8857   0.6756
 3QX  N13  N  NH1   0  -0.708   0.5514  -0.4189  -0.1069
 3QX  C14  C  CR15  0  -0.109   1.5960   0.5144  -0.4310
 3QX  C15  C  CH2   0  -0.455   2.0185   0.5444  -1.9074
 3QX  C16  C  CH2   0  -0.451   3.4858   1.0189  -1.8967
 3QX  C17  C  CH2   0  -0.481   3.9114   1.0425  -0.4162
 3QX  C18  C  CR5   0   0.356   2.8947   0.1821   0.3093
 3QX  C19  C  CH3   0  -0.697   2.8382   0.3307   1.8091
 3QX  F20  F  F     0  -0.394   3.1884  -1.1680   0.0202
 3QX  H1   H  HCR6  0   0.263  -3.7105  -1.7849   0.7062
 3QX  H2   H  HCR5  0   0.286  -4.2675   2.4942  -0.7958
 3QX  H3   H  HCR5  0   0.258  -2.1385   4.0014  -1.5717
 3QX  H4   H  HCR5  0   0.262   0.0298   2.5172  -1.1995
 3QX  H5   H  HNH2  0   0.409  -2.8089  -3.0693   1.9195
 3QX  H6   H  HNH2  0   0.403  -1.5595  -4.2277   1.9036
 3QX  H7   H  HNH1  0   0.420   0.8270  -1.3771   0.1087
 3QX  H8   H  HCR5  0   0.268   1.3112   1.5122  -0.0943
 3QX  H9   H  HCH2  0   0.245   1.9317  -0.4605  -2.3225
 3QX  H10  H  HCH2  0   0.247   1.3708   1.1881  -2.5022
 3QX  H11  H  HCH2  0   0.243   4.1118   0.3415  -2.4764
 3QX  H12  H  HCH2  0   0.240   3.5938   2.0059  -2.3446
 3QX  H13  H  HCH2  0   0.259   4.9299   0.6915  -0.2461
 3QX  H14  H  HCH2  0   0.245   3.8548   2.0569  -0.0167
 3QX  H15  H  HCH3  0   0.238   2.5946   1.3581   2.0782
 3QX  H16  H  HCH3  0   0.242   2.0762  -0.3186   2.2425
 3QX  H17  H  HCH3  0   0.249   3.7981   0.0825   2.2630

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
 3QX  C19  C18  single    1.508  0.020  1.508
 3QX  C17  C18  single    1.517  0.020  1.517
 3QX  C17  C16  single    1.541  0.020  1.541
 3QX  C18  F20  single    1.412  0.020  1.412
 3QX  C18  C14  single    1.531  0.020  1.531
 3QX  C16  C15  single    1.542  0.020  1.542
 3QX  C14  C15  single    1.536  0.020  1.536
 3QX  C14  N13  single    1.438  0.020  1.438
 3QX  O12  C10  double    1.238  0.020  1.238
 3QX  N13  C6   single    1.331  0.020  1.331
 3QX  C10  C1   single    1.470  0.020  1.470
 3QX  C10  N11  single    1.347  0.020  1.347
 3QX  C6   C1   aromatic  1.415  0.020  1.415
 3QX  C6   C5   aromatic  1.433  0.020  1.433
 3QX  C1   C2   aromatic  1.416  0.020  1.416
 3QX  C5   C9   aromatic  1.393  0.020  1.393
 3QX  C5   N4   aromatic  1.388  0.020  1.388
 3QX  C9   C8   aromatic  1.400  0.020  1.400
 3QX  C2   N3   aromatic  1.292  0.020  1.292
 3QX  N4   N3   aromatic  1.346  0.020  1.346
 3QX  N4   C7   aromatic  1.349  0.020  1.349
 3QX  C8   C7   aromatic  1.379  0.020  1.379
 3QX  C2   H1   single    0.930  0.020  1.080
 3QX  C7   H2   single    0.930  0.020  1.080
 3QX  C8   H3   single    0.930  0.020  1.080
 3QX  C9   H4   single    0.930  0.020  1.080
 3QX  N11  H5   single    0.890  0.020  1.040
 3QX  N11  H6   single    0.890  0.020  1.040
 3QX  N13  H7   single    0.860  0.020  1.020
 3QX  C14  H8   single    0.970  0.020  1.090
 3QX  C15  H9   single    0.970  0.020  1.090
 3QX  C15  H10  single    0.970  0.020  1.090
 3QX  C16  H11  single    0.970  0.020  1.090
 3QX  C16  H12  single    0.970  0.020  1.090
 3QX  C17  H13  single    0.970  0.020  1.090
 3QX  C17  H14  single    0.970  0.020  1.090
 3QX  C19  H15  single    0.970  0.020  1.090
 3QX  C19  H16  single    0.970  0.020  1.090
 3QX  C19  H17  single    0.970  0.020  1.090

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
 3QX  C10  C1   C6   121.27  3.000
 3QX  C6   C1   C2   118.06  3.000
 3QX  C10  C1   C2   120.67  3.000
 3QX  H1   C2   N3   113.05  3.000
 3QX  H1   C2   C1   120.09  3.000
 3QX  N3   C2   C1   126.85  3.000
 3QX  N4   N3   C2   114.49  3.000
 3QX  C7   N4   C5   110.31  3.000
 3QX  C7   N4   N3   122.88  3.000
 3QX  C5   N4   N3   126.77  3.000
 3QX  C9   C5   C6   136.11  3.000
 3QX  C9   C5   N4   106.27  3.000
 3QX  C6   C5   N4   117.61  3.000
 3QX  N13  C6   C5   122.89  3.000
 3QX  C5   C6   C1   116.18  3.000
 3QX  N13  C6   C1   120.93  3.000
 3QX  H2   C7   C8   131.51  3.000
 3QX  H2   C7   N4   120.64  3.000
 3QX  C8   C7   N4   107.85  3.000
 3QX  H3   C8   C9   126.40  3.000
 3QX  H3   C8   C7   125.61  3.000
 3QX  C9   C8   C7   107.99  3.000
 3QX  H4   C9   C8   124.86  3.000
 3QX  H4   C9   C5   127.55  3.000
 3QX  C8   C9   C5   107.59  3.000
 3QX  O12  C10  N11  120.05  3.000
 3QX  N11  C10  C1   117.88  3.000
 3QX  O12  C10  C1   122.06  3.000
 3QX  H6   N11  H5   115.81  3.000
 3QX  H6   N11  C10  117.92  3.000
 3QX  H5   N11  C10  122.98  3.000
 3QX  H7   N13  C14  117.46  3.000
 3QX  H7   N13  C6   112.92  3.000
 3QX  C14  N13  C6   129.61  3.000
 3QX  H8   C14  C18  105.71  3.000
 3QX  H8   C14  C15  110.52  3.000
 3QX  C18  C14  C15  103.63  3.000
 3QX  H8   C14  N13  109.54  3.000
 3QX  C15  C14  N13  115.41  3.000
 3QX  C18  C14  N13  111.49  3.000
 3QX  H10  C15  H9   106.81  3.000
 3QX  H10  C15  C16  112.80  3.000
 3QX  H9   C15  C16  111.21  3.000
 3QX  H10  C15  C14  111.88  3.000
 3QX  H9   C15  C14  109.03  3.000
 3QX  C16  C15  C14  105.13  3.000
 3QX  H12  C16  H11  106.71  3.000
 3QX  H12  C16  C17  110.73  3.000
 3QX  H11  C16  C17  111.23  3.000
 3QX  H12  C16  C15  111.74  3.000
 3QX  H11  C16  C15  110.59  3.000
 3QX  C17  C16  C15  105.92  3.000
 3QX  H14  C17  H13  106.88  3.000
 3QX  H14  C17  C18  108.50  3.000
 3QX  H13  C17  C18  111.64  3.000
 3QX  H14  C17  C16  110.58  3.000
 3QX  H13  C17  C16  113.76  3.000
 3QX  C18  C17  C16  105.42  3.000
 3QX  F20  C18  C19  107.81  3.000
 3QX  F20  C18  C17  107.76  3.000
 3QX  C19  C18  C17  116.42  3.000
 3QX  F20  C18  C14  106.56  3.000
 3QX  C17  C18  C14  102.36  3.000
 3QX  C19  C18  C14  115.31  3.000
 3QX  H17  C19  H16  108.30  3.000
 3QX  H17  C19  H15  107.97  3.000
 3QX  H16  C19  H15  107.87  3.000
 3QX  H17  C19  C18  111.01  3.000
 3QX  H16  C19  C18  111.26  3.000
 3QX  H15  C19  C18  110.30  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
 3QX  CONST_01  C9   C5   C6   C1   180.00   0.0  0
 3QX  CONST_02  N4   C5   C6   C1     0.00   0.0  0
 3QX  CONST_03  N4   N3   C2   C1     0.00   0.0  0
 3QX  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 3QX  CONST_05  C5   N4   N3   C2     0.00   0.0  0
 3QX  CONST_06  C7   N4   N3   C2   180.00   0.0  0
 3QX  CONST_07  C6   C1   C2   N3     0.00   0.0  0
 3QX  CONST_08  C6   C5   N4   N3     0.00   0.0  0
 3QX  CONST_09  C9   C5   N4   N3   180.00   0.0  0
 3QX  CONST_10  C8   C7   N4   N3   180.00   0.0  0
 3QX  CONST_11  C8   C9   C5   N4     0.00   0.0  0
 3QX  CONST_12  C9   C8   C7   N4     0.00   0.0  0
 3QX  CONST_13  C7   C8   C9   C5     0.00   0.0  0
 3QX  CONST_14  C8   C7   N4   C5     0.00   0.0  0
 3QX  CONST_15  C8   C9   C5   C6   180.00   0.0  0
 3QX  CONST_16  C7   N4   C5   C6   180.00   0.0  0
 3QX  CONST_17  C9   C5   N4   C7     0.00   0.0  0
 3QX  CONST_18  N13  C6   C1   C2   180.00   0.0  0
 3QX  CONST_19  C10  C1   C2   N3   180.00   0.0  0
 3QX  CONST_20  N13  C6   C5   N4   180.00   0.0  0
 3QX  CONST_21  C10  C1   C6   C5   180.00   0.0  0
 3QX  CONST_22  N13  C6   C5   C9     0.00   0.0  0
 3QX  CONST_23  C14  N13  C6   C1   180.00   0.0  0
 3QX  CONST_24  C14  N13  C6   C5     0.00   0.0  0
 3QX  CONST_25  H2   C7   N4   N3     0.00   0.0  0
 3QX  CONST_26  H4   C9   C5   N4   180.00   0.0  0
 3QX  CONST_27  H1   C2   N3   N4   180.00   0.0  0
 3QX  CONST_28  H3   C8   C7   N4   180.00   0.0  0
 3QX  CONST_29  H7   N13  C6   C1     0.00   0.0  0
 3QX  CONST_31  H6   N11  C10  C1   180.00   0.0  0
 3QX  Var_01    C17  C16  C15  C14    8.13  30.0  1
 3QX  Var_02    C18  C17  C16  C15   17.95  30.0  1
 3QX  Var_03    O12  C10  C1   C2   167.04  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
 3QX  chir_01  C14  C18  C15  N13  negativ
 3QX  chir_02  C18  C19  C17  C14  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
 3QX  plan-1  C1   0.020
 3QX  plan-1  C2   0.020
 3QX  plan-1  N3   0.020
 3QX  plan-1  N4   0.020
 3QX  plan-1  C5   0.020
 3QX  plan-1  C6   0.020
 3QX  plan-1  C7   0.020
 3QX  plan-1  C8   0.020
 3QX  plan-1  C9   0.020
 3QX  plan-1  C10  0.020
 3QX  plan-1  N13  0.020
 3QX  plan-1  H1   0.020
 3QX  plan-1  H2   0.020
 3QX  plan-1  H3   0.020
 3QX  plan-1  H4   0.020
 3QX  plan-2  C6   0.020
 3QX  plan-2  N13  0.020
 3QX  plan-2  C14  0.020
 3QX  plan-2  H7   0.020
 3QX  plan-3  C1   0.020
 3QX  plan-3  C10  0.020
 3QX  plan-3  N11  0.020
 3QX  plan-3  O12  0.020
 3QX  plan-3  H5   0.020
 3QX  plan-3  H6   0.020

