# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 14:25:55 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 6-chloranyl-3-(2~{H}-indazol-5-yl)-~{N}-propan-2-yl-imidazo[1,2-b]pyridazin-8-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Nc1cc(Cl)nn2c(cnc12)c3ccc4n[nH]cc4c3
#
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
 GUK  GUK  6-chloranyl-3-(2~{H}-indazol-5-yl)-~{N}-propan-2-yl-imidazo[1,2-b]pyridazin-8-amine  ligand  38  23  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GUK
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
 GUK  CAM  C   CH3   0  -0.649   5.5645   0.8734  -1.5003
 GUK  CAL  C   CH1   0  -0.112   5.2588   0.7975  -0.0078
 GUK  CAN  C   CH3   0  -0.667   6.1797   1.6915   0.8070
 GUK  NAK  N   NH1   0  -0.665   3.8803   1.1697   0.2678
 GUK  CAD  C   CR6   0   0.385   2.8270   0.3716   0.1011
 GUK  CAC  C   CR16  0  -0.359   2.8635  -0.9752  -0.2292
 GUK  CAB  C   CR6   0   0.148   1.6451  -1.6609  -0.3389
 GUK  CL   CL  CL    0  -0.090   1.7072  -3.3394  -0.7464
 GUK  NAA  N   N     0  -0.268   0.4506  -1.1883  -0.1770
 GUK  NAF  N   N     0  -0.416   0.4353   0.1134   0.1401
 GUK  CAE  C   CR56  0   0.448   1.5242   0.9272   0.2804
 GUK  NAG  N   N     0  -0.453   1.1707   2.1630   0.5604
 GUK  CAH  C   CR15  0  -0.245  -0.1799   2.1411   0.5983
 GUK  CAI  C   CR5   0   0.294  -0.6808   0.8818   0.3393
 GUK  CAO  C   CR6   0   0.019  -2.0562   0.4020   0.2643
 GUK  CAT  C   CR16  0  -0.373  -3.0025   1.1866  -0.3488
 GUK  CAS  C   CR56  0  -0.080  -4.3391   0.7416  -0.3618
 GUK  CAW  C   CR15  0  -0.018  -5.5387   1.2344  -0.8692
 GUK  NAV  N   NR15  0  -0.398  -6.4578   0.3208  -0.5537
 GUK  NAU  N   N     0  -0.313  -6.0082  -0.7348   0.1094
 GUK  CAR  C   CR56  0   0.239  -4.7014  -0.4966   0.2385
 GUK  CAQ  C   CR16  0  -0.282  -3.7160  -1.2932   0.8670
 GUK  CAP  C   CR16  0  -0.286  -2.4298  -0.8405   0.8715
 GUK  H1   H   HCH3  0   0.236   6.5887   0.5544  -1.6944
 GUK  H2   H   HCH3  0   0.238   4.9000   0.2320  -2.0799
 GUK  H3   H   HCH3  0   0.228   5.4521   1.8965  -1.8629
 GUK  H4   H   HCH1  0   0.252   5.3962  -0.2322   0.3331
 GUK  H5   H   HCH3  0   0.230   6.0487   2.7414   0.5360
 GUK  H6   H   HCH3  0   0.245   5.9904   1.5864   1.8755
 GUK  H7   H   HCH3  0   0.244   7.2198   1.4284   0.6200
 GUK  H8   H   HNH1  0   0.400   3.6863   2.1460   0.4370
 GUK  H9   H   HCR6  0   0.300   3.7909  -1.4981  -0.4054
 GUK  H10  H   HCR5  0   0.267  -0.7581   3.0240   0.8258
 GUK  H11  H   HCR6  0   0.257  -2.7248   2.1199  -0.8226
 GUK  H12  H   HCR5  0   0.298  -5.7852   2.1335  -1.4087
 GUK  H13  H   HNR5  0   0.433  -7.4404   0.3746  -0.7789
 GUK  H14  H   HCR6  0   0.260  -3.9779  -2.2323   1.3365
 GUK  H15  H   HCR6  0   0.254  -1.6674  -1.4315   1.3598

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
 GUK  CAM  CAL  single    1.525  0.020  1.525
 GUK  CAN  CAL  single    1.520  0.020  1.520
 GUK  CAL  NAK  single    1.454  0.020  1.454
 GUK  NAK  CAD  single    1.332  0.020  1.332
 GUK  NAG  CAE  aromatic  1.316  0.020  1.316
 GUK  NAG  CAH  aromatic  1.351  0.020  1.351
 GUK  CAD  CAE  aromatic  1.428  0.020  1.428
 GUK  CAD  CAC  aromatic  1.387  0.020  1.387
 GUK  CAE  NAF  aromatic  1.367  0.020  1.367
 GUK  CAC  CAB  aromatic  1.402  0.020  1.402
 GUK  CAH  CAI  aromatic  1.380  0.020  1.380
 GUK  NAF  CAI  aromatic  1.370  0.020  1.370
 GUK  NAF  NAA  aromatic  1.340  0.020  1.340
 GUK  CAI  CAO  single    1.459  0.020  1.459
 GUK  CAB  NAA  aromatic  1.295  0.020  1.295
 GUK  CAB  CL   single    1.728  0.020  1.728
 GUK  CAP  CAO  aromatic  1.432  0.020  1.432
 GUK  CAP  CAQ  aromatic  1.363  0.020  1.363
 GUK  CAO  CAT  aromatic  1.374  0.020  1.374
 GUK  CAQ  CAR  aromatic  1.414  0.020  1.414
 GUK  CAT  CAS  aromatic  1.409  0.020  1.409
 GUK  CAR  CAS  aromatic  1.423  0.020  1.423
 GUK  CAR  NAU  aromatic  1.335  0.020  1.335
 GUK  CAS  CAW  aromatic  1.393  0.020  1.393
 GUK  NAU  NAV  aromatic  1.325  0.020  1.325
 GUK  CAW  NAV  aromatic  1.334  0.020  1.334
 GUK  CAM  H1   single    0.970  0.020  1.090
 GUK  CAM  H2   single    0.970  0.020  1.090
 GUK  CAM  H3   single    0.970  0.020  1.090
 GUK  CAL  H4   single    0.970  0.020  1.090
 GUK  CAN  H5   single    0.970  0.020  1.090
 GUK  CAN  H6   single    0.970  0.020  1.090
 GUK  CAN  H7   single    0.970  0.020  1.090
 GUK  NAK  H8   single    0.860  0.020  1.020
 GUK  CAC  H9   single    0.930  0.020  1.080
 GUK  CAH  H10  single    0.930  0.020  1.080
 GUK  CAT  H11  single    0.930  0.020  1.080
 GUK  CAW  H12  single    0.930  0.020  1.080
 GUK  NAV  H13  single    0.860  0.020  1.020
 GUK  CAQ  H14  single    0.930  0.020  1.080
 GUK  CAP  H15  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
 GUK  H3   CAM  H2   108.19  3.000
 GUK  H3   CAM  H1   108.18  3.000
 GUK  H2   CAM  H1   107.80  3.000
 GUK  H3   CAM  CAL  110.55  3.000
 GUK  H2   CAM  CAL  111.64  3.000
 GUK  H1   CAM  CAL  110.36  3.000
 GUK  H4   CAL  NAK  107.52  3.000
 GUK  H4   CAL  CAN  108.10  3.000
 GUK  NAK  CAL  CAN  108.79  3.000
 GUK  H4   CAL  CAM  109.07  3.000
 GUK  NAK  CAL  CAM  111.26  3.000
 GUK  CAN  CAL  CAM  111.95  3.000
 GUK  H7   CAN  H6   108.11  3.000
 GUK  H7   CAN  H5   107.71  3.000
 GUK  H6   CAN  H5   108.37  3.000
 GUK  H7   CAN  CAL  110.14  3.000
 GUK  H6   CAN  CAL  111.31  3.000
 GUK  H5   CAN  CAL  111.08  3.000
 GUK  H8   NAK  CAD  116.64  3.000
 GUK  H8   NAK  CAL  117.47  3.000
 GUK  CAD  NAK  CAL  124.93  3.000
 GUK  CAE  CAD  CAC  115.58  3.000
 GUK  CAC  CAD  NAK  126.20  3.000
 GUK  CAE  CAD  NAK  118.22  3.000
 GUK  H9   CAC  CAB  119.79  3.000
 GUK  H9   CAC  CAD  122.14  3.000
 GUK  CAB  CAC  CAD  118.07  3.000
 GUK  NAA  CAB  CL   114.65  3.000
 GUK  CL   CAB  CAC  117.52  3.000
 GUK  NAA  CAB  CAC  127.82  3.000
 GUK  NAF  NAA  CAB  113.25  3.000
 GUK  CAI  NAF  CAE  107.48  3.000
 GUK  CAI  NAF  NAA  126.07  3.000
 GUK  CAE  NAF  NAA  126.42  3.000
 GUK  NAG  CAE  NAF  111.54  3.000
 GUK  NAF  CAE  CAD  118.85  3.000
 GUK  NAG  CAE  CAD  129.61  3.000
 GUK  CAH  NAG  CAE  105.03  3.000
 GUK  H10  CAH  CAI  126.26  3.000
 GUK  H10  CAH  NAG  121.86  3.000
 GUK  CAI  CAH  NAG  111.87  3.000
 GUK  CAO  CAI  CAH  130.71  3.000
 GUK  CAO  CAI  NAF  125.19  3.000
 GUK  CAH  CAI  NAF  104.09  3.000
 GUK  CAP  CAO  CAT  120.32  3.000
 GUK  CAT  CAO  CAI  118.99  3.000
 GUK  CAP  CAO  CAI  120.63  3.000
 GUK  H11  CAT  CAS  120.77  3.000
 GUK  H11  CAT  CAO  120.72  3.000
 GUK  CAS  CAT  CAO  118.51  3.000
 GUK  CAR  CAS  CAW  104.02  3.000
 GUK  CAW  CAS  CAT  135.14  3.000
 GUK  CAR  CAS  CAT  120.83  3.000
 GUK  H12  CAW  NAV  122.17  3.000
 GUK  H12  CAW  CAS  132.45  3.000
 GUK  NAV  CAW  CAS  105.37  3.000
 GUK  H13  NAV  NAU  118.97  3.000
 GUK  H13  NAV  CAW  125.56  3.000
 GUK  NAU  NAV  CAW  115.48  3.000
 GUK  CAR  NAU  NAV  103.80  3.000
 GUK  CAQ  CAR  NAU  128.66  3.000
 GUK  NAU  CAR  CAS  111.33  3.000
 GUK  CAQ  CAR  CAS  120.01  3.000
 GUK  H14  CAQ  CAP  121.00  3.000
 GUK  H14  CAQ  CAR  120.86  3.000
 GUK  CAP  CAQ  CAR  118.14  3.000
 GUK  H15  CAP  CAQ  119.02  3.000
 GUK  H15  CAP  CAO  118.79  3.000
 GUK  CAQ  CAP  CAO  122.19  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
 GUK  CONST_01  CAH  NAG  CAE  CAD  180.00   0.0  0
 GUK  CONST_02  CAI  NAF  CAE  CAD  180.00   0.0  0
 GUK  CONST_03  NAA  NAF  CAE  CAD    0.00   0.0  0
 GUK  CONST_04  NAA  CAB  CAC  CAD    0.00   0.0  0
 GUK  CONST_05  NAG  CAE  CAD  CAC  180.00   0.0  0
 GUK  CONST_06  NAF  CAE  CAD  CAC    0.00   0.0  0
 GUK  CONST_07  NAF  NAA  CAB  CAC    0.00   0.0  0
 GUK  CONST_08  CAE  CAD  CAC  CAB    0.00   0.0  0
 GUK  CONST_09  CAE  NAF  NAA  CAB    0.00   0.0  0
 GUK  CONST_10  CAI  NAF  NAA  CAB  180.00   0.0  0
 GUK  CONST_11  NAG  CAE  NAF  NAA  180.00   0.0  0
 GUK  CONST_12  CAH  CAI  NAF  NAA  180.00   0.0  0
 GUK  CONST_13  CAO  CAI  NAF  NAA    0.00   0.0  0
 GUK  CONST_14  CAH  NAG  CAE  NAF    0.00   0.0  0
 GUK  CONST_15  NAG  CAH  CAI  NAF    0.00   0.0  0
 GUK  CONST_18  CAI  CAH  NAG  CAE    0.00   0.0  0
 GUK  CONST_19  CAH  CAI  NAF  CAE    0.00   0.0  0
 GUK  CONST_20  CAO  CAI  NAF  CAE  180.00   0.0  0
 GUK  CONST_21  CAI  NAF  CAE  NAG    0.00   0.0  0
 GUK  CONST_22  CAO  CAI  CAH  NAG  180.00   0.0  0
 GUK  CONST_25  CAQ  CAP  CAO  CAI  180.00   0.0  0
 GUK  CONST_26  CAS  CAT  CAO  CAI  180.00   0.0  0
 GUK  CONST_27  CAR  CAQ  CAP  CAO    0.00   0.0  0
 GUK  CONST_28  CAR  CAS  CAT  CAO    0.00   0.0  0
 GUK  CONST_29  CAW  CAS  CAT  CAO  180.00   0.0  0
 GUK  CONST_30  CAQ  CAP  CAO  CAT    0.00   0.0  0
 GUK  CONST_31  CAQ  CAR  CAS  CAT    0.00   0.0  0
 GUK  CONST_32  NAU  CAR  CAS  CAT  180.00   0.0  0
 GUK  CONST_33  NAV  CAW  CAS  CAT  180.00   0.0  0
 GUK  CONST_34  CAP  CAO  CAT  CAS    0.00   0.0  0
 GUK  CONST_35  CAP  CAQ  CAR  CAS    0.00   0.0  0
 GUK  CONST_36  NAV  NAU  CAR  CAS    0.00   0.0  0
 GUK  CONST_37  NAU  NAV  CAW  CAS    0.00   0.0  0
 GUK  CONST_38  CAQ  CAR  CAS  CAW  180.00   0.0  0
 GUK  CONST_39  NAU  CAR  CAS  CAW    0.00   0.0  0
 GUK  CONST_40  CAR  NAU  NAV  CAW    0.00   0.0  0
 GUK  CONST_41  CAQ  CAR  NAU  NAV  180.00   0.0  0
 GUK  CONST_42  CAR  CAS  CAW  NAV    0.00   0.0  0
 GUK  CONST_43  CAP  CAQ  CAR  NAU  180.00   0.0  0
 GUK  CONST_44  NAG  CAE  CAD  NAK    0.00   0.0  0
 GUK  CONST_45  NAF  CAE  CAD  NAK  180.00   0.0  0
 GUK  CONST_46  CAB  CAC  CAD  NAK  180.00   0.0  0
 GUK  CONST_47  CL   CAB  CAC  CAD  180.00   0.0  0
 GUK  CONST_48  NAF  NAA  CAB  CL   180.00   0.0  0
 GUK  CONST_49  H9   CAC  CAB  NAA  180.00   0.0  0
 GUK  CONST_50  H10  CAH  CAI  NAF  180.00   0.0  0
 GUK  CONST_51  H15  CAP  CAO  CAI    0.00   0.0  0
 GUK  CONST_52  H11  CAT  CAO  CAI    0.00   0.0  0
 GUK  CONST_53  H14  CAQ  CAP  CAO  180.00   0.0  0
 GUK  CONST_54  H12  CAW  CAS  CAT    0.00   0.0  0
 GUK  CONST_55  H13  NAV  CAW  CAS  180.00   0.0  0
 GUK  CONST_56  CAE  CAD  NAK  CAL  180.00   0.0  0
 GUK  CONST_57  CAC  CAD  NAK  CAL    0.00   0.0  0
 GUK  CONST_58  H8   NAK  CAD  CAC  180.00   0.0  0
 GUK  Var_01    CAD  NAK  CAL  CAM   79.30  30.0  3
 GUK  Var_02    H5   CAN  CAL  CAM   62.39  30.0  3
 GUK  Var_03    H1   CAM  CAL  CAN   60.24  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
 GUK  plan-1  NAK  0.020
 GUK  plan-1  CAD  0.020
 GUK  plan-1  CAC  0.020
 GUK  plan-1  CAB  0.020
 GUK  plan-1  CL   0.020
 GUK  plan-1  NAA  0.020
 GUK  plan-1  NAF  0.020
 GUK  plan-1  CAE  0.020
 GUK  plan-1  NAG  0.020
 GUK  plan-1  CAH  0.020
 GUK  plan-1  CAI  0.020
 GUK  plan-1  CAO  0.020
 GUK  plan-1  H9   0.020
 GUK  plan-1  H10  0.020
 GUK  plan-2  CAI  0.020
 GUK  plan-2  CAO  0.020
 GUK  plan-2  CAT  0.020
 GUK  plan-2  CAS  0.020
 GUK  plan-2  CAW  0.020
 GUK  plan-2  NAV  0.020
 GUK  plan-2  NAU  0.020
 GUK  plan-2  CAR  0.020
 GUK  plan-2  CAQ  0.020
 GUK  plan-2  CAP  0.020
 GUK  plan-2  H11  0.020
 GUK  plan-2  H12  0.020
 GUK  plan-2  H13  0.020
 GUK  plan-2  H14  0.020
 GUK  plan-2  H15  0.020
 GUK  plan-3  CAL  0.020
 GUK  plan-3  NAK  0.020
 GUK  plan-3  CAD  0.020
 GUK  plan-3  H8   0.020

