# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 15:23:19 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: (1-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}-1H-pyrrol-3-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Nc1ccc2cnn(c3cncc(n3)n4ccc(CC(O)=O)c4)c2c1
#
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
 ATW  ATW  '(1-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}-1H-pyrrol-3-yl)acetic acid'  ligand  47  28  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ATW
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
 ATW  N1    N  N      0  -0.343   1.1484  -3.8812   0.7153
 ATW  C2    C  CR16   0  -0.144  -0.1404  -3.7358   0.4743
 ATW  C3    C  CR6    0   0.472  -0.6491  -2.4692   0.1623
 ATW  N4    N  N      0  -0.457   0.1291  -1.4072   0.1158
 ATW  C5    C  CR6    0   0.509   1.4178  -1.5677   0.3615
 ATW  C6    C  CR16   0  -0.156   1.9431  -2.8252   0.6591
 ATW  N13   N  N      0  -0.519  -1.9939  -2.2811  -0.1026
 ATW  N15   N  NR5    0  -0.547   2.2139  -0.4356   0.2900
 ATW  C17   C  CR6    0   0.472  -2.7121  -1.1104  -0.2241
 ATW  C18   C  CR6    0  -0.166  -4.0301  -1.5154  -0.4909
 ATW  C19   C  C1     0  -0.057  -3.9837  -2.9357  -0.5029
 ATW  N20   N  N      0  -0.254  -2.7840  -3.3739  -0.2704
 ATW  C26   C  CR15   0  -0.117   3.4992  -0.3090   0.7807
 ATW  C27   C  CR5    0   0.103   3.9593   0.9412   0.4904
 ATW  C28   C  CR15   0  -0.409   2.9072   1.6068  -0.2127
 ATW  C29   C  CR15   0  -0.036   1.8548   0.7497  -0.3128
 ATW  C35   C  CR16   0  -0.306  -5.0261  -0.5513  -0.6545
 ATW  C36   C  CR16   0  -0.349  -4.6976   0.7772  -0.5409
 ATW  C37   C  CR6    0   0.420  -3.3668   1.1883  -0.2577
 ATW  C38   C  CR16   0  -0.429  -2.3610   0.2286  -0.0992
 ATW  N44   N  NH1    0  -0.687  -3.0393   2.5123  -0.1754
 ATW  C46   C  CH1    0  -0.108  -3.9942   3.5835   0.0601
 ATW  C48   C  CH3    0  -0.654  -4.6102   3.5218   1.4561
 ATW  C51   C  CH3    0  -0.666  -3.2935   4.9129  -0.1797
 ATW  C57   C  CH2    0  -0.713   5.2867   1.5070   0.8530
 ATW  C59   C  C      0   0.421   6.2388   1.7716  -0.3381
 ATW  O61   O  O      0  -0.598   5.8294   1.5061  -1.4818
 ATW  O63   O  OC    -1  -0.627   7.3554   2.2363  -0.0311
 ATW  H2    H  HCR6   0   0.288  -0.7734  -4.6100   0.5232
 ATW  H6    H  HCR6   0   0.287   2.9976  -2.9856   0.8392
 ATW  H19   H  H      0   0.280  -4.7937  -3.6286  -0.6767
 ATW  H26   H  HCR5   0   0.283   3.9790  -1.1064   1.3238
 ATW  H28   H  HCR5   0   0.242   2.9335   2.6134  -0.6002
 ATW  H29   H  HCR5   0   0.279   0.8946   0.8645  -0.7861
 ATW  H35   H  HCR6   0   0.262  -6.0478  -0.8418  -0.8628
 ATW  H36   H  HCR6   0   0.270  -5.4739   1.5176  -0.6703
 ATW  H38   H  HCR6   0   0.273  -1.3489   0.5300   0.1230
 ATW  HN44  H  HNH1   0   0.373  -2.1157   2.6973   0.1859
 ATW  H46   H  HCH1   0   0.239  -4.7923   3.4942  -0.6818
 ATW  H48   H  HCH3   0   0.222  -3.8415   3.6516   2.2207
 ATW  H48A  H  HCH3   0   0.229  -5.3534   4.3097   1.5865
 ATW  H48B  H  HCH3   0   0.234  -5.1064   2.5667   1.6353
 ATW  H51   H  HCH3   0   0.240  -2.8700   4.9600  -1.1831
 ATW  H51A  H  HCH3   0   0.239  -3.9962   5.7378  -0.0685
 ATW  H51B  H  HCH3   0   0.224  -2.4860   5.0670   0.5400
 ATW  H57   H  HCH2   0   0.240   5.1561   2.4520   1.3913
 ATW  H57A  H  HCH2   0   0.242   5.7951   0.8408   1.5567

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
 ATW  N1   C2    aromatic  1.319  0.020  1.319
 ATW  N1   C6    aromatic  1.323  0.020  1.323
 ATW  C2   C3    aromatic  1.400  0.020  1.400
 ATW  C3   N4    aromatic  1.317  0.020  1.317
 ATW  C3   N13   single    1.383  0.020  1.383
 ATW  N4   C5    aromatic  1.322  0.020  1.322
 ATW  C5   C6    aromatic  1.395  0.020  1.395
 ATW  C5   N15   single    1.386  0.020  1.386
 ATW  N13  C17   aromatic  1.379  0.020  1.379
 ATW  N13  N20   aromatic  1.359  0.020  1.359
 ATW  N15  C26   aromatic  1.382  0.020  1.382
 ATW  N15  C29   aromatic  1.377  0.020  1.377
 ATW  C17  C18   aromatic  1.404  0.020  1.404
 ATW  C17  C38   aromatic  1.390  0.020  1.390
 ATW  C18  C19   aromatic  1.421  0.020  1.421
 ATW  C18  C35   aromatic  1.396  0.020  1.396
 ATW  C19  N20   aromatic  1.298  0.020  1.298
 ATW  C26  C27   aromatic  1.363  0.020  1.363
 ATW  C27  C28   aromatic  1.430  0.020  1.430
 ATW  C27  C57   single    1.488  0.020  1.488
 ATW  C28  C29   aromatic  1.361  0.020  1.361
 ATW  C35  C36   aromatic  1.373  0.020  1.373
 ATW  C36  C37   aromatic  1.421  0.020  1.421
 ATW  C37  C38   aromatic  1.399  0.020  1.399
 ATW  C37  N44   single    1.366  0.020  1.366
 ATW  N44  C46   single    1.454  0.020  1.454
 ATW  C46  C48   single    1.527  0.020  1.527
 ATW  C46  C51   single    1.522  0.020  1.522
 ATW  C57  C59   single    1.548  0.020  1.548
 ATW  C59  O61   deloc     1.243  0.020  1.243
 ATW  C59  O63   deloc     1.248  0.020  1.248
 ATW  C2   H2    single    0.930  0.020  1.080
 ATW  C6   H6    single    0.930  0.020  1.080
 ATW  C19  H19   single    0.930  0.020  1.080
 ATW  C26  H26   single    0.930  0.020  1.080
 ATW  C28  H28   single    0.930  0.020  1.080
 ATW  C29  H29   single    0.930  0.020  1.080
 ATW  C35  H35   single    0.930  0.020  1.080
 ATW  C36  H36   single    0.930  0.020  1.080
 ATW  C38  H38   single    0.930  0.020  1.080
 ATW  N44  HN44  single    0.890  0.020  1.040
 ATW  C46  H46   single    0.970  0.020  1.090
 ATW  C48  H48   single    0.970  0.020  1.090
 ATW  C48  H48A  single    0.970  0.020  1.090
 ATW  C48  H48B  single    0.970  0.020  1.090
 ATW  C51  H51   single    0.970  0.020  1.090
 ATW  C51  H51A  single    0.970  0.020  1.090
 ATW  C51  H51B  single    0.970  0.020  1.090
 ATW  C57  H57   single    0.970  0.020  1.090
 ATW  C57  H57A  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
 ATW  C6    N1   C2    119.42  3.000
 ATW  H2    C2   C3    121.95  3.000
 ATW  H2    C2   N1    118.35  3.000
 ATW  C3    C2   N1    119.70  3.000
 ATW  N13   C3   N4    117.25  3.000
 ATW  N13   C3   C2    121.26  3.000
 ATW  N4    C3   C2    121.50  3.000
 ATW  C5    N4   C3    118.13  3.000
 ATW  N15   C5   C6    122.08  3.000
 ATW  N15   C5   N4    116.83  3.000
 ATW  C6    C5   N4    121.09  3.000
 ATW  H6    C6   C5    122.43  3.000
 ATW  H6    C6   N1    117.40  3.000
 ATW  C5    C6   N1    120.16  3.000
 ATW  N20   N13  C17   111.66  3.000
 ATW  N20   N13  C3    118.65  3.000
 ATW  C17   N13  C3    129.69  3.000
 ATW  C29   N15  C26   108.61  3.000
 ATW  C29   N15  C5    125.16  3.000
 ATW  C26   N15  C5    126.22  3.000
 ATW  C38   C17  C18   122.14  3.000
 ATW  C38   C17  N13   132.73  3.000
 ATW  C18   C17  N13   105.11  3.000
 ATW  C35   C18  C19   135.45  3.000
 ATW  C35   C18  C17   119.52  3.000
 ATW  C19   C18  C17   105.02  3.000
 ATW  H19   C19  N20   120.35  3.000
 ATW  H19   C19  C18   128.18  3.000
 ATW  N20   C19  C18   111.47  3.000
 ATW  C19   N20  N13   106.73  3.000
 ATW  H26   C26  C27   129.47  3.000
 ATW  H26   C26  N15   121.70  3.000
 ATW  C27   C26  N15   108.80  3.000
 ATW  C57   C27  C28   126.82  3.000
 ATW  C57   C27  C26   126.72  3.000
 ATW  C28   C27  C26   106.46  3.000
 ATW  H28   C28  C29   125.45  3.000
 ATW  H28   C28  C27   126.37  3.000
 ATW  C29   C28  C27   108.18  3.000
 ATW  H29   C29  C28   130.91  3.000
 ATW  H29   C29  N15   121.11  3.000
 ATW  C28   C29  N15   107.95  3.000
 ATW  H35   C35  C36   120.10  3.000
 ATW  H35   C35  C18   120.71  3.000
 ATW  C36   C35  C18   119.20  3.000
 ATW  H36   C36  C37   119.89  3.000
 ATW  H36   C36  C35   118.76  3.000
 ATW  C37   C36  C35   121.35  3.000
 ATW  N44   C37  C38   119.04  3.000
 ATW  N44   C37  C36   121.11  3.000
 ATW  C38   C37  C36   119.82  3.000
 ATW  H38   C38  C37   120.40  3.000
 ATW  H38   C38  C17   121.63  3.000
 ATW  C37   C38  C17   117.97  3.000
 ATW  HN44  N44  C46   114.08  3.000
 ATW  HN44  N44  C37   114.75  3.000
 ATW  C46   N44  C37   124.48  3.000
 ATW  H46   C46  C51   107.49  3.000
 ATW  H46   C46  C48   108.81  3.000
 ATW  C51   C46  C48   111.42  3.000
 ATW  H46   C46  N44   108.02  3.000
 ATW  C51   C46  N44   108.40  3.000
 ATW  C48   C46  N44   112.53  3.000
 ATW  H48B  C48  H48A  107.62  3.000
 ATW  H48B  C48  H48   108.01  3.000
 ATW  H48A  C48  H48   108.06  3.000
 ATW  H48B  C48  C46   111.65  3.000
 ATW  H48A  C48  C46   110.79  3.000
 ATW  H48   C48  C46   110.57  3.000
 ATW  H51B  C51  H51A  107.62  3.000
 ATW  H51B  C51  H51   108.25  3.000
 ATW  H51A  C51  H51   108.17  3.000
 ATW  H51B  C51  C46   111.08  3.000
 ATW  H51A  C51  C46   110.39  3.000
 ATW  H51   C51  C46   111.21  3.000
 ATW  H57A  C57  H57   105.34  3.000
 ATW  H57A  C57  C59   108.26  3.000
 ATW  H57   C57  C59   107.70  3.000
 ATW  H57A  C57  C27   109.86  3.000
 ATW  H57   C57  C27   109.97  3.000
 ATW  C59   C57  C27   115.23  3.000
 ATW  O63   C59  O61   126.90  3.000
 ATW  O63   C59  C57   115.14  3.000
 ATW  O61   C59  C57   117.96  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
 ATW  CONST_01  N4    C3   C2   N1     0.00   0.0  0
 ATW  CONST_02  N13   C3   C2   N1   180.00   0.0  0
 ATW  CONST_03  N4    C5   C6   N1     0.00   0.0  0
 ATW  CONST_04  N15   C5   C6   N1   180.00   0.0  0
 ATW  CONST_05  C5    C6   N1   C2     0.00   0.0  0
 ATW  CONST_06  C5    N4   C3   C2     0.00   0.0  0
 ATW  CONST_07  C17   N13  C3   C2   180.00   0.0  0
 ATW  CONST_08  N20   N13  C3   C2     0.00   0.0  0
 ATW  CONST_09  C6    N1   C2   C3     0.00   0.0  0
 ATW  CONST_10  C6    C5   N4   C3     0.00   0.0  0
 ATW  CONST_11  N15   C5   N4   C3   180.00   0.0  0
 ATW  CONST_12  C18   C17  N13  C3   180.00   0.0  0
 ATW  CONST_13  C38   C17  N13  C3     0.00   0.0  0
 ATW  CONST_14  C19   N20  N13  C3   180.00   0.0  0
 ATW  CONST_15  C17   N13  C3   N4     0.00   0.0  0
 ATW  CONST_16  N20   N13  C3   N4   180.00   0.0  0
 ATW  CONST_19  N13   C3   N4   C5   180.00   0.0  0
 ATW  CONST_20  C27   C26  N15  C5   180.00   0.0  0
 ATW  CONST_21  C28   C29  N15  C5   180.00   0.0  0
 ATW  CONST_24  C19   C18  C17  N13    0.00   0.0  0
 ATW  CONST_25  C35   C18  C17  N13  180.00   0.0  0
 ATW  CONST_26  C37   C38  C17  N13  180.00   0.0  0
 ATW  CONST_27  C18   C19  N20  N13    0.00   0.0  0
 ATW  CONST_28  C28   C27  C26  N15    0.00   0.0  0
 ATW  CONST_29  C27   C28  C29  N15    0.00   0.0  0
 ATW  CONST_30  C19   N20  N13  C17    0.00   0.0  0
 ATW  CONST_31  N20   C19  C18  C17    0.00   0.0  0
 ATW  CONST_32  C36   C35  C18  C17    0.00   0.0  0
 ATW  CONST_33  C36   C37  C38  C17    0.00   0.0  0
 ATW  CONST_34  N20   N13  C17  C18    0.00   0.0  0
 ATW  CONST_35  C37   C38  C17  C18    0.00   0.0  0
 ATW  CONST_36  C37   C36  C35  C18    0.00   0.0  0
 ATW  CONST_37  C38   C17  C18  C19  180.00   0.0  0
 ATW  CONST_38  C36   C35  C18  C19  180.00   0.0  0
 ATW  CONST_39  C38   C17  N13  N20  180.00   0.0  0
 ATW  CONST_40  C35   C18  C19  N20  180.00   0.0  0
 ATW  CONST_41  C28   C29  N15  C26    0.00   0.0  0
 ATW  CONST_42  C29   C28  C27  C26    0.00   0.0  0
 ATW  CONST_43  C29   N15  C26  C27    0.00   0.0  0
 ATW  CONST_44  C38   C17  C18  C35    0.00   0.0  0
 ATW  CONST_45  C38   C37  C36  C35    0.00   0.0  0
 ATW  CONST_46  C57   C27  C26  N15  180.00   0.0  0
 ATW  CONST_47  N44   C37  C38  C17  180.00   0.0  0
 ATW  CONST_48  C57   C27  C28  C29  180.00   0.0  0
 ATW  CONST_49  N44   C37  C36  C35  180.00   0.0  0
 ATW  CONST_50  H6    C6   N1   C2   180.00   0.0  0
 ATW  CONST_51  H2    C2   C3   N4   180.00   0.0  0
 ATW  CONST_52  H26   C26  N15  C5     0.00   0.0  0
 ATW  CONST_53  H29   C29  N15  C5     0.00   0.0  0
 ATW  CONST_54  H38   C38  C17  N13    0.00   0.0  0
 ATW  CONST_55  H19   C19  N20  N13  180.00   0.0  0
 ATW  CONST_56  H28   C28  C29  N15  180.00   0.0  0
 ATW  CONST_57  H35   C35  C18  C17  180.00   0.0  0
 ATW  CONST_58  H36   C36  C35  C18  180.00   0.0  0
 ATW  CONST_61  HN44  N44  C37  C36  180.00   0.0  0
 ATW  Var_01    C59   C57  C27  C26  112.14  30.0  2
 ATW  Var_02    O61   C59  C57  C27    0.45  30.0  3
 ATW  Var_03    C48   C46  N44  C37   66.98  30.0  3
 ATW  Var_04    H48   C48  C46  N44   62.76  30.0  3
 ATW  Var_05    H51   C51  C46  N44   56.64  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
 ATW  plan-1  C5    0.020
 ATW  plan-1  N15   0.020
 ATW  plan-1  C26   0.020
 ATW  plan-1  C27   0.020
 ATW  plan-1  C28   0.020
 ATW  plan-1  C29   0.020
 ATW  plan-1  C57   0.020
 ATW  plan-1  H26   0.020
 ATW  plan-1  H28   0.020
 ATW  plan-1  H29   0.020
 ATW  plan-2  N1    0.020
 ATW  plan-2  C2    0.020
 ATW  plan-2  C3    0.020
 ATW  plan-2  N4    0.020
 ATW  plan-2  C5    0.020
 ATW  plan-2  C6    0.020
 ATW  plan-2  N13   0.020
 ATW  plan-2  N15   0.020
 ATW  plan-2  H2    0.020
 ATW  plan-2  H6    0.020
 ATW  plan-3  C3    0.020
 ATW  plan-3  N13   0.020
 ATW  plan-3  C17   0.020
 ATW  plan-3  C18   0.020
 ATW  plan-3  C19   0.020
 ATW  plan-3  N20   0.020
 ATW  plan-3  C35   0.020
 ATW  plan-3  C36   0.020
 ATW  plan-3  C37   0.020
 ATW  plan-3  C38   0.020
 ATW  plan-3  N44   0.020
 ATW  plan-3  H19   0.020
 ATW  plan-3  H35   0.020
 ATW  plan-3  H36   0.020
 ATW  plan-3  H38   0.020
 ATW  plan-4  C37   0.020
 ATW  plan-4  N44   0.020
 ATW  plan-4  C46   0.020
 ATW  plan-4  HN44  0.020
 ATW  plan-5  C57   0.020
 ATW  plan-5  C59   0.020
 ATW  plan-5  O61   0.020
 ATW  plan-5  O63   0.020

