# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 12:47:27 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(O)=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
 4RB  4RB  '4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid'  ligand  41  24  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4RB
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
 4RB  C1G   C  CR16   0  -0.326  -2.8324  -1.6140  -0.1279
 4RB  C1E   C  CR16   0  -0.272  -3.9321  -0.7777  -0.1426
 4RB  C1R   C  CR6    0  -0.111  -3.8025   0.5906   0.0903
 4RB  C1Q   C  C      0   0.394  -5.0147   1.5098   0.0645
 4RB  O1D   O  OC    -1  -0.594  -4.8003   2.7230   0.2520
 4RB  O1B   O  O      0  -0.594  -6.1192   0.9698  -0.1404
 4RB  C1F   C  CR16   0  -0.275  -2.5272   1.0834   0.3431
 4RB  C1H   C  CR16   0  -0.305  -1.4160   0.2530   0.3682
 4RB  C1S   C  CR6    0   0.053  -1.5463  -1.1200   0.1331
 4RB  C1U   C  CR5    0   0.309  -0.4393  -2.0671   0.1590
 4RB  C1K   C  CR15   0  -0.257  -0.4757  -3.4549   0.2034
 4RB  N1N   N  N      0  -0.454   0.7527  -3.9978   0.1922
 4RB  C1V   C  CR56   0   0.481   1.5822  -2.9672   0.1423
 4RB  C1J   C  CR16   0  -0.294   2.9902  -2.9082   0.0890
 4RB  C1I   C  CR16   0  -0.324   3.5796  -1.6931   0.0306
 4RB  N1X   N  N      0  -0.411   0.8992  -1.7796   0.1293
 4RB  N1O   N  N      0  -0.342   1.4475  -0.5585   0.0764
 4RB  C1T   C  CR6    0   0.535   2.7555  -0.5136   0.0323
 4RB  N1P   N  NH1    0  -0.676   3.3650   0.6878  -0.0094
 4RB  C1W   C  CH1    0  -0.127   2.7074   1.9743   0.1016
 4RB  C1L   C  CH2    0  -0.409   2.5576   2.6748  -1.2511
 4RB  C1A   C  CH3    0  -0.667   1.7532   1.8764  -2.2659
 4RB  C1M   C  CH2    0  -0.153   3.4510   2.8271   1.1182
 4RB  O1C   O  OH1    0  -0.674   4.7801   3.0087   0.6802
 4RB  H1G   H  HCR6   0   0.244  -2.9767  -2.6673  -0.3325
 4RB  H1E   H  HCR6   0   0.243  -4.9100  -1.1920  -0.3488
 4RB  H1F   H  HCR6   0   0.240  -2.3939   2.1416   0.5263
 4RB  H1H   H  HCR6   0   0.275  -0.4453   0.6778   0.5712
 4RB  H1K   H  HCR5   0   0.263  -1.3595  -4.0731   0.2523
 4RB  H1J   H  HCR6   0   0.290   3.5638  -3.8244   0.0949
 4RB  H1I   H  HCR6   0   0.286   4.6554  -1.5905  -0.0079
 4RB  HN1P  H  HNH1   0   0.393   4.3713   0.6930  -0.0444
 4RB  H1W   H  HCH1   0   0.267   1.7098   1.8039   0.5126
 4RB  H1L   H  HCH2   0   0.219   2.0684   3.6369  -1.0724
 4RB  H1LA  H  HCH2   0   0.221   3.5449   2.9044  -1.6604
 4RB  H1A   H  HCH3   0   0.229   1.6223   2.4450  -3.1872
 4RB  H1AA  H  HCH3   0   0.220   2.2523   0.9426  -2.5258
 4RB  H1AB  H  HCH3   0   0.222   0.7634   1.6240  -1.8832
 4RB  H1M   H  HCH2   0   0.204   2.9245   3.7843   1.2252
 4RB  H1MA  H  HCH2   0   0.216   3.4165   2.3259   2.0926
 4RB  HO1C  H  HOH1   0   0.460   5.2921   3.3742   1.4067

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
 4RB  C1G  C1E   aromatic  1.382  0.020  1.382
 4RB  C1G  C1S   aromatic  1.402  0.020  1.402
 4RB  C1G  H1G   single    0.930  0.020  1.080
 4RB  C1E  C1R   aromatic  1.394  0.020  1.394
 4RB  C1E  H1E   single    0.930  0.020  1.080
 4RB  C1R  C1Q   single    1.522  0.020  1.522
 4RB  C1R  C1F   aromatic  1.390  0.020  1.390
 4RB  C1Q  O1D   deloc     1.246  0.020  1.246
 4RB  C1Q  O1B   deloc     1.246  0.020  1.246
 4RB  C1F  C1H   aromatic  1.387  0.020  1.387
 4RB  C1F  H1F   single    0.930  0.020  1.080
 4RB  C1H  C1S   aromatic  1.399  0.020  1.399
 4RB  C1H  H1H   single    0.930  0.020  1.080
 4RB  C1S  C1U   single    1.457  0.020  1.457
 4RB  C1U  C1K   aromatic  1.389  0.020  1.389
 4RB  C1U  N1X   aromatic  1.369  0.020  1.369
 4RB  C1K  N1N   aromatic  1.343  0.020  1.343
 4RB  C1K  H1K   single    0.930  0.020  1.080
 4RB  N1N  C1V   aromatic  1.324  0.020  1.324
 4RB  C1V  C1J   aromatic  1.410  0.020  1.410
 4RB  C1V  N1X   aromatic  1.370  0.020  1.370
 4RB  C1J  C1I   aromatic  1.352  0.020  1.352
 4RB  C1J  H1J   single    0.930  0.020  1.080
 4RB  C1I  C1T   aromatic  1.439  0.020  1.439
 4RB  C1I  H1I   single    0.930  0.020  1.080
 4RB  N1X  N1O   aromatic  1.340  0.020  1.340
 4RB  N1O  C1T   aromatic  1.309  0.020  1.309
 4RB  C1T  N1P   single    1.348  0.020  1.348
 4RB  N1P  C1W   single    1.449  0.020  1.449
 4RB  N1P  HN1P  single    0.860  0.020  1.020
 4RB  C1W  C1L   single    1.531  0.020  1.531
 4RB  C1W  C1M   single    1.521  0.020  1.521
 4RB  C1W  H1W   single    0.970  0.020  1.090
 4RB  C1L  C1A   single    1.521  0.020  1.521
 4RB  C1L  H1L   single    0.970  0.020  1.090
 4RB  C1L  H1LA  single    0.970  0.020  1.090
 4RB  C1A  H1A   single    0.970  0.020  1.090
 4RB  C1A  H1AA  single    0.970  0.020  1.090
 4RB  C1A  H1AB  single    0.970  0.020  1.090
 4RB  C1M  O1C   single    1.411  0.020  1.411
 4RB  C1M  H1M   single    0.970  0.020  1.090
 4RB  C1M  H1MA  single    0.970  0.020  1.090
 4RB  O1C  HO1C  single    0.850  0.020  0.980

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
 4RB  H1G   C1G  C1S   120.01  3.000
 4RB  H1G   C1G  C1E   118.73  3.000
 4RB  C1S   C1G  C1E   121.25  3.000
 4RB  H1E   C1E  C1R   119.46  3.000
 4RB  H1E   C1E  C1G   119.32  3.000
 4RB  C1R   C1E  C1G   121.22  3.000
 4RB  C1F   C1R  C1Q   121.31  3.000
 4RB  C1F   C1R  C1E   117.61  3.000
 4RB  C1Q   C1R  C1E   121.07  3.000
 4RB  O1B   C1Q  O1D   126.80  3.000
 4RB  O1B   C1Q  C1R   116.55  3.000
 4RB  O1D   C1Q  C1R   116.65  3.000
 4RB  H1F   C1F  C1H   118.91  3.000
 4RB  H1F   C1F  C1R   119.36  3.000
 4RB  C1H   C1F  C1R   121.72  3.000
 4RB  H1H   C1H  C1S   120.12  3.000
 4RB  H1H   C1H  C1F   119.24  3.000
 4RB  C1S   C1H  C1F   120.64  3.000
 4RB  C1U   C1S  C1H   124.34  3.000
 4RB  C1U   C1S  C1G   118.11  3.000
 4RB  C1H   C1S  C1G   117.55  3.000
 4RB  N1X   C1U  C1K   103.66  3.000
 4RB  N1X   C1U  C1S   127.28  3.000
 4RB  C1K   C1U  C1S   129.06  3.000
 4RB  H1K   C1K  N1N   121.18  3.000
 4RB  H1K   C1K  C1U   126.51  3.000
 4RB  N1N   C1K  C1U   112.31  3.000
 4RB  C1V   N1N  C1K   105.00  3.000
 4RB  N1X   C1V  C1J   117.45  3.000
 4RB  N1X   C1V  N1N   111.28  3.000
 4RB  C1J   C1V  N1N   131.27  3.000
 4RB  H1J   C1J  C1I   122.05  3.000
 4RB  H1J   C1J  C1V   119.62  3.000
 4RB  C1I   C1J  C1V   118.33  3.000
 4RB  H1I   C1I  C1T   119.48  3.000
 4RB  H1I   C1I  C1J   121.37  3.000
 4RB  C1T   C1I  C1J   119.15  3.000
 4RB  N1O   N1X  C1V   125.91  3.000
 4RB  N1O   N1X  C1U   126.32  3.000
 4RB  C1V   N1X  C1U   107.76  3.000
 4RB  C1T   N1O  N1X   116.19  3.000
 4RB  N1P   C1T  N1O   118.90  3.000
 4RB  N1P   C1T  C1I   118.14  3.000
 4RB  N1O   C1T  C1I   122.96  3.000
 4RB  HN1P  N1P  C1W   116.85  3.000
 4RB  HN1P  N1P  C1T   117.23  3.000
 4RB  C1W   N1P  C1T   125.71  3.000
 4RB  H1W   C1W  C1M   106.41  3.000
 4RB  H1W   C1W  C1L   108.33  3.000
 4RB  C1M   C1W  C1L   112.45  3.000
 4RB  H1W   C1W  N1P   107.75  3.000
 4RB  C1M   C1W  N1P   109.09  3.000
 4RB  C1L   C1W  N1P   112.52  3.000
 4RB  H1LA  C1L  H1L   106.28  3.000
 4RB  H1LA  C1L  C1A   109.76  3.000
 4RB  H1L   C1L  C1A   109.52  3.000
 4RB  H1LA  C1L  C1W   109.79  3.000
 4RB  H1L   C1L  C1W   107.57  3.000
 4RB  C1A   C1L  C1W   113.64  3.000
 4RB  H1AB  C1A  H1AA  107.51  3.000
 4RB  H1AB  C1A  H1A   107.95  3.000
 4RB  H1AA  C1A  H1A   107.47  3.000
 4RB  H1AB  C1A  C1L   111.54  3.000
 4RB  H1AA  C1A  C1L   111.50  3.000
 4RB  H1A   C1A  C1L   110.70  3.000
 4RB  H1MA  C1M  H1M   107.28  3.000
 4RB  H1MA  C1M  O1C   111.37  3.000
 4RB  H1M   C1M  O1C   111.71  3.000
 4RB  H1MA  C1M  C1W   108.80  3.000
 4RB  H1M   C1M  C1W   108.63  3.000
 4RB  O1C   C1M  C1W   108.97  3.000
 4RB  HO1C  O1C  C1M   108.42  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
 4RB  CONST_01  C1F   C1R  C1E  C1G     0.00   0.0  0
 4RB  CONST_02  C1F   C1H  C1S  C1G     0.00   0.0  0
 4RB  CONST_03  C1K   C1U  C1S  C1G     0.00   0.0  0
 4RB  CONST_04  N1X   C1U  C1S  C1G   180.00   0.0  0
 4RB  CONST_05  C1H   C1S  C1G  C1E     0.00   0.0  0
 4RB  CONST_06  C1U   C1S  C1G  C1E   180.00   0.0  0
 4RB  CONST_07  C1H   C1F  C1R  C1E     0.00   0.0  0
 4RB  CONST_08  C1S   C1G  C1E  C1R     0.00   0.0  0
 4RB  CONST_09  C1S   C1H  C1F  C1R     0.00   0.0  0
 4RB  CONST_10  C1U   C1S  C1H  C1F   180.00   0.0  0
 4RB  CONST_11  C1K   C1U  C1S  C1H   180.00   0.0  0
 4RB  CONST_12  N1X   C1U  C1S  C1H     0.00   0.0  0
 4RB  CONST_13  N1N   C1K  C1U  C1S   180.00   0.0  0
 4RB  CONST_14  C1V   N1X  C1U  C1S   180.00   0.0  0
 4RB  CONST_15  N1O   N1X  C1U  C1S     0.00   0.0  0
 4RB  CONST_16  C1V   N1N  C1K  C1U     0.00   0.0  0
 4RB  CONST_17  N1N   C1V  N1X  C1U     0.00   0.0  0
 4RB  CONST_18  C1J   C1V  N1X  C1U   180.00   0.0  0
 4RB  CONST_19  C1T   N1O  N1X  C1U   180.00   0.0  0
 4RB  CONST_20  C1V   N1X  C1U  C1K     0.00   0.0  0
 4RB  CONST_21  N1O   N1X  C1U  C1K   180.00   0.0  0
 4RB  CONST_22  C1J   C1V  N1N  C1K   180.00   0.0  0
 4RB  CONST_23  N1X   C1V  N1N  C1K     0.00   0.0  0
 4RB  CONST_24  N1X   C1U  C1K  N1N     0.00   0.0  0
 4RB  CONST_25  C1I   C1J  C1V  N1N   180.00   0.0  0
 4RB  CONST_26  N1O   N1X  C1V  N1N   180.00   0.0  0
 4RB  CONST_27  C1T   C1I  C1J  C1V     0.00   0.0  0
 4RB  CONST_28  C1T   N1O  N1X  C1V     0.00   0.0  0
 4RB  CONST_29  N1O   N1X  C1V  C1J     0.00   0.0  0
 4RB  CONST_30  N1O   C1T  C1I  C1J     0.00   0.0  0
 4RB  CONST_31  N1X   C1V  C1J  C1I     0.00   0.0  0
 4RB  CONST_32  N1X   N1O  C1T  C1I     0.00   0.0  0
 4RB  CONST_33  C1Q   C1R  C1E  C1G   180.00   0.0  0
 4RB  CONST_34  C1H   C1F  C1R  C1Q   180.00   0.0  0
 4RB  CONST_35  N1P   C1T  C1I  C1J   180.00   0.0  0
 4RB  CONST_36  N1P   C1T  N1O  N1X   180.00   0.0  0
 4RB  CONST_37  H1H   C1H  C1S  C1G   180.00   0.0  0
 4RB  CONST_38  H1F   C1F  C1R  C1E   180.00   0.0  0
 4RB  CONST_39  H1G   C1G  C1E  C1R   180.00   0.0  0
 4RB  CONST_40  H1E   C1E  C1R  C1F   180.00   0.0  0
 4RB  CONST_41  H1K   C1K  C1U  C1S     0.00   0.0  0
 4RB  CONST_42  H1J   C1J  C1V  N1N     0.00   0.0  0
 4RB  CONST_43  H1I   C1I  C1J  C1V   180.00   0.0  0
 4RB  CONST_44  C1W   N1P  C1T  C1I   180.00   0.0  0
 4RB  CONST_45  C1W   N1P  C1T  N1O     0.00   0.0  0
 4RB  CONST_46  HN1P  N1P  C1T  C1I     0.00   0.0  0
 4RB  Var_01    O1D   C1Q  C1R  C1E  -178.34  30.0  2
 4RB  Var_02    H1A   C1A  C1L  C1W   176.38  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
 4RB  chir_01  C1W  N1P  C1L  C1M  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
 4RB  plan-1  C1G   0.020
 4RB  plan-1  C1E   0.020
 4RB  plan-1  C1R   0.020
 4RB  plan-1  C1Q   0.020
 4RB  plan-1  C1F   0.020
 4RB  plan-1  C1H   0.020
 4RB  plan-1  C1S   0.020
 4RB  plan-1  C1U   0.020
 4RB  plan-1  H1G   0.020
 4RB  plan-1  H1E   0.020
 4RB  plan-1  H1F   0.020
 4RB  plan-1  H1H   0.020
 4RB  plan-2  C1S   0.020
 4RB  plan-2  C1U   0.020
 4RB  plan-2  C1K   0.020
 4RB  plan-2  N1N   0.020
 4RB  plan-2  C1V   0.020
 4RB  plan-2  C1J   0.020
 4RB  plan-2  C1I   0.020
 4RB  plan-2  N1X   0.020
 4RB  plan-2  N1O   0.020
 4RB  plan-2  C1T   0.020
 4RB  plan-2  N1P   0.020
 4RB  plan-2  H1K   0.020
 4RB  plan-2  H1J   0.020
 4RB  plan-2  H1I   0.020
 4RB  plan-3  C1T   0.020
 4RB  plan-3  N1P   0.020
 4RB  plan-3  C1W   0.020
 4RB  plan-3  HN1P  0.020
 4RB  plan-4  C1R   0.020
 4RB  plan-4  C1Q   0.020
 4RB  plan-4  O1D   0.020
 4RB  plan-4  O1B   0.020

