# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 04:38:51 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: [1-(6-{6-[(1-methylethyl)amino]-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
 CCK  CCK  '[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid'  ligand  48  28  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CCK
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
 CCK  N1    N  N     0  -0.343   1.1273  -3.9371   0.5752
 CCK  C2    C  CR16  0  -0.143  -0.1669  -3.7746   0.3863
 CCK  C3    C  CR6   0   0.476  -0.6820  -2.4906   0.1626
 CCK  N4    N  N     0  -0.460   0.1000  -1.4300   0.1559
 CCK  C5    C  CR6   0   0.516   1.3940  -1.6097   0.3502
 CCK  C6    C  CR16  0  -0.154   1.9249  -2.8812   0.5544
 CCK  N13   N  NR5   0  -0.520  -2.0314  -2.2895  -0.0582
 CCK  N15   N  NR5   0  -0.553   2.1927  -0.4715   0.3258
 CCK  C17   C  CR56  0   0.472  -2.7429  -1.1137  -0.1781
 CCK  C18   C  CR56  0  -0.166  -4.0685  -1.5106  -0.4173
 CCK  C19   C  CR15  0  -0.054  -4.0340  -2.9313  -0.4159
 CCK  N20   N  N     0  -0.254  -2.8341  -3.3775  -0.2027
 CCK  C26   C  CR15  0  -0.089   3.5096  -0.3957   0.7214
 CCK  C27   C  CR5   0   0.070   3.9440   0.8825   0.5326
 CCK  C28   C  CR15  0  -0.404   2.8462   1.6203  -0.0026
 CCK  C29   C  CR15  0  -0.025   1.7905   0.7688  -0.1157
 CCK  C35   C  CR16  0  -0.305  -5.0583  -0.5406  -0.5814
 CCK  C36   C  CR16  0  -0.351  -4.7160   0.7870  -0.4997
 CCK  C37   C  CR6   0   0.421  -3.3770   1.1907  -0.2475
 CCK  C38   C  CR16  0  -0.429  -2.3789   0.2235  -0.0812
 CCK  N44   N  NH1   0  -0.688  -3.0328   2.5111  -0.2022
 CCK  C46   C  CH1   0  -0.107  -3.9703   3.6049  -0.0107
 CCK  C48   C  CH3   0  -0.653  -4.5741   3.6191   1.3918
 CCK  C51   C  CH3   0  -0.665  -3.2543   4.9120  -0.3188
 CCK  C57   C  CH2   0  -0.700   5.3027   1.3999   0.8506
 CCK  C59   C  C     0   0.556   6.1022   1.7658  -0.3760
 CCK  O61   O  O     0  -0.435   5.7009   1.7164  -1.5099
 CCK  O63   O  OH1   0  -0.595   7.3281   2.1644  -0.0517
 CCK  H2    H  HCR6  0   0.290  -0.8013  -4.6488   0.4038
 CCK  H6    H  HCR6  0   0.289   2.9835  -3.0553   0.6905
 CCK  H19   H  HCR5  0   0.281  -4.8528  -3.6188  -0.5672
 CCK  H26   H  HCR5  0   0.295   4.0350  -1.2435   1.1282
 CCK  H28   H  HCR5  0   0.252   2.8434   2.6645  -0.2736
 CCK  H29   H  HCR5  0   0.286   0.7962   0.9327  -0.4923
 CCK  H35   H  HCR6  0   0.262  -6.0858  -0.8254  -0.7676
 CCK  H36   H  HCR6  0   0.270  -5.4880   1.5314  -0.6313
 CCK  H38   H  HCR6  0   0.275  -1.3621   0.5202   0.1231
 CCK  HN44  H  HNH1  0   0.376  -2.1030   2.6964   0.1425
 CCK  H46   H  HCH1  0   0.239  -4.7760   3.4914  -0.7408
 CCK  H48   H  HCH3  0   0.222  -3.7969   3.7815   2.1416
 CCK  H48A  H  HCH3  0   0.229  -5.3092   4.4193   1.4889
 CCK  H48B  H  HCH3  0   0.234  -5.0760   2.6788   1.6247
 CCK  H51   H  HCH3  0   0.239  -2.8414   4.9075  -1.3275
 CCK  H51A  H  HCH3  0   0.238  -3.9446   5.7509  -0.2380
 CCK  H51B  H  HCH3  0   0.225  -2.4370   5.0868   0.3847
 CCK  H57   H  HCH2  0   0.300   5.2441   2.2901   1.4856
 CCK  H57A  H  HCH2  0   0.300   5.8715   0.6665   1.4283
 CCK  HO63  H  HOH1  0   0.481   7.8204   2.4031  -0.8512

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
 CCK  N1   C2    aromatic  1.318  0.020  1.318
 CCK  N1   C6    aromatic  1.323  0.020  1.323
 CCK  C2   C3    aromatic  1.401  0.020  1.401
 CCK  C3   N4    aromatic  1.318  0.020  1.318
 CCK  C3   N13   single    1.382  0.020  1.382
 CCK  N4   C5    aromatic  1.321  0.020  1.321
 CCK  C5   C6    aromatic  1.393  0.020  1.393
 CCK  C5   N15   single    1.391  0.020  1.391
 CCK  N13  C17   aromatic  1.380  0.020  1.380
 CCK  N13  N20   aromatic  1.360  0.020  1.360
 CCK  N15  C26   aromatic  1.377  0.020  1.377
 CCK  N15  C29   aromatic  1.377  0.020  1.377
 CCK  C17  C18   aromatic  1.404  0.020  1.404
 CCK  C17  C38   aromatic  1.389  0.020  1.389
 CCK  C18  C19   aromatic  1.421  0.020  1.421
 CCK  C18  C35   aromatic  1.396  0.020  1.396
 CCK  C19  N20   aromatic  1.298  0.020  1.298
 CCK  C26  C27   aromatic  1.363  0.020  1.363
 CCK  C27  C28   aromatic  1.427  0.020  1.427
 CCK  C27  C57   single    1.488  0.020  1.488
 CCK  C28  C29   aromatic  1.361  0.020  1.361
 CCK  C35  C36   aromatic  1.373  0.020  1.373
 CCK  C36  C37   aromatic  1.421  0.020  1.421
 CCK  C37  C38   aromatic  1.400  0.020  1.400
 CCK  C37  N44   single    1.365  0.020  1.365
 CCK  N44  C46   single    1.453  0.020  1.453
 CCK  C46  C48   single    1.527  0.020  1.527
 CCK  C46  C51   single    1.522  0.020  1.522
 CCK  C57  C59   single    1.509  0.020  1.509
 CCK  C59  O61   double    1.204  0.020  1.204
 CCK  C59  O63   single    1.329  0.020  1.329
 CCK  C2   H2    single    0.930  0.020  1.080
 CCK  C6   H6    single    0.930  0.020  1.080
 CCK  C19  H19   single    0.930  0.020  1.080
 CCK  C26  H26   single    0.930  0.020  1.080
 CCK  C28  H28   single    0.930  0.020  1.080
 CCK  C29  H29   single    0.930  0.020  1.080
 CCK  C35  H35   single    0.930  0.020  1.080
 CCK  C36  H36   single    0.930  0.020  1.080
 CCK  C38  H38   single    0.930  0.020  1.080
 CCK  N44  HN44  single    0.890  0.020  1.040
 CCK  C46  H46   single    0.970  0.020  1.090
 CCK  C48  H48   single    0.970  0.020  1.090
 CCK  C48  H48A  single    0.970  0.020  1.090
 CCK  C48  H48B  single    0.970  0.020  1.090
 CCK  C51  H51   single    0.970  0.020  1.090
 CCK  C51  H51A  single    0.970  0.020  1.090
 CCK  C51  H51B  single    0.970  0.020  1.090
 CCK  C57  H57   single    0.970  0.020  1.090
 CCK  C57  H57A  single    0.970  0.020  1.090
 CCK  O63  HO63  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
 CCK  C6    N1   C2    119.42  3.000
 CCK  H2    C2   C3    121.88  3.000
 CCK  H2    C2   N1    118.33  3.000
 CCK  C3    C2   N1    119.79  3.000
 CCK  N13   C3   N4    117.48  3.000
 CCK  N13   C3   C2    121.18  3.000
 CCK  N4    C3   C2    121.34  3.000
 CCK  C5    N4   C3    118.11  3.000
 CCK  N15   C5   C6    122.06  3.000
 CCK  N15   C5   N4    116.66  3.000
 CCK  C6    C5   N4    121.28  3.000
 CCK  H6    C6   C5    122.58  3.000
 CCK  H6    C6   N1    117.36  3.000
 CCK  C5    C6   N1    120.06  3.000
 CCK  N20   N13  C17   111.61  3.000
 CCK  N20   N13  C3    118.48  3.000
 CCK  C17   N13  C3    129.90  3.000
 CCK  C29   N15  C26   108.78  3.000
 CCK  C29   N15  C5    125.12  3.000
 CCK  C26   N15  C5    126.10  3.000
 CCK  C38   C17  C18   122.09  3.000
 CCK  C38   C17  N13   132.78  3.000
 CCK  C18   C17  N13   105.11  3.000
 CCK  C35   C18  C19   135.42  3.000
 CCK  C35   C18  C17   119.54  3.000
 CCK  C19   C18  C17   105.04  3.000
 CCK  H19   C19  N20   120.34  3.000
 CCK  H19   C19  C18   128.16  3.000
 CCK  N20   C19  C18   111.50  3.000
 CCK  C19   N20  N13   106.74  3.000
 CCK  H26   C26  C27   129.41  3.000
 CCK  H26   C26  N15   122.12  3.000
 CCK  C27   C26  N15   108.46  3.000
 CCK  C57   C27  C28   127.06  3.000
 CCK  C57   C27  C26   125.97  3.000
 CCK  C28   C27  C26   106.96  3.000
 CCK  H28   C28  C29   125.64  3.000
 CCK  H28   C28  C27   126.64  3.000
 CCK  C29   C28  C27   107.72  3.000
 CCK  H29   C29  C28   130.59  3.000
 CCK  H29   C29  N15   121.30  3.000
 CCK  C28   C29  N15   108.09  3.000
 CCK  H35   C35  C36   120.08  3.000
 CCK  H35   C35  C18   120.70  3.000
 CCK  C36   C35  C18   119.22  3.000
 CCK  H36   C36  C37   119.94  3.000
 CCK  H36   C36  C35   118.73  3.000
 CCK  C37   C36  C35   121.33  3.000
 CCK  N44   C37  C38   118.98  3.000
 CCK  N44   C37  C36   121.21  3.000
 CCK  C38   C37  C36   119.78  3.000
 CCK  H38   C38  C37   120.30  3.000
 CCK  H38   C38  C17   121.66  3.000
 CCK  C37   C38  C17   118.03  3.000
 CCK  HN44  N44  C46   114.28  3.000
 CCK  HN44  N44  C37   114.92  3.000
 CCK  C46   N44  C37   124.72  3.000
 CCK  H46   C46  C51   107.50  3.000
 CCK  H46   C46  C48   108.84  3.000
 CCK  C51   C46  C48   111.35  3.000
 CCK  H46   C46  N44   108.02  3.000
 CCK  C51   C46  N44   108.44  3.000
 CCK  C48   C46  N44   112.53  3.000
 CCK  H48B  C48  H48A  107.65  3.000
 CCK  H48B  C48  H48   108.00  3.000
 CCK  H48A  C48  H48   108.02  3.000
 CCK  H48B  C48  C46   111.71  3.000
 CCK  H48A  C48  C46   110.79  3.000
 CCK  H48   C48  C46   110.52  3.000
 CCK  H51B  C51  H51A  107.64  3.000
 CCK  H51B  C51  H51   108.25  3.000
 CCK  H51A  C51  H51   108.17  3.000
 CCK  H51B  C51  C46   111.04  3.000
 CCK  H51A  C51  C46   110.38  3.000
 CCK  H51   C51  C46   111.22  3.000
 CCK  H57A  C57  H57   105.47  3.000
 CCK  H57A  C57  C59   108.45  3.000
 CCK  H57   C57  C59   107.61  3.000
 CCK  H57A  C57  C27   110.77  3.000
 CCK  H57   C57  C27   110.96  3.000
 CCK  C59   C57  C27   113.22  3.000
 CCK  O63   C59  O61   123.34  3.000
 CCK  O63   C59  C57   111.28  3.000
 CCK  O61   C59  C57   125.38  3.000
 CCK  HO63  O63  C59   109.95  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
 CCK  CONST_01  N4    C3   C2   N1     0.00   0.0  0
 CCK  CONST_02  N13   C3   C2   N1   180.00   0.0  0
 CCK  CONST_03  N4    C5   C6   N1     0.00   0.0  0
 CCK  CONST_04  N15   C5   C6   N1   180.00   0.0  0
 CCK  CONST_05  C5    C6   N1   C2     0.00   0.0  0
 CCK  CONST_06  C5    N4   C3   C2     0.00   0.0  0
 CCK  CONST_07  C17   N13  C3   C2   180.00   0.0  0
 CCK  CONST_08  N20   N13  C3   C2     0.00   0.0  0
 CCK  CONST_09  C6    N1   C2   C3     0.00   0.0  0
 CCK  CONST_10  C6    C5   N4   C3     0.00   0.0  0
 CCK  CONST_11  N15   C5   N4   C3   180.00   0.0  0
 CCK  CONST_12  C18   C17  N13  C3   180.00   0.0  0
 CCK  CONST_13  C38   C17  N13  C3     0.00   0.0  0
 CCK  CONST_14  C19   N20  N13  C3   180.00   0.0  0
 CCK  CONST_15  C17   N13  C3   N4     0.00   0.0  0
 CCK  CONST_16  N20   N13  C3   N4   180.00   0.0  0
 CCK  CONST_17  C26   N15  C5   N4   180.00   0.0  0
 CCK  CONST_18  C29   N15  C5   N4     0.00   0.0  0
 CCK  CONST_19  N13   C3   N4   C5   180.00   0.0  0
 CCK  CONST_20  C27   C26  N15  C5   180.00   0.0  0
 CCK  CONST_21  C28   C29  N15  C5   180.00   0.0  0
 CCK  CONST_22  C26   N15  C5   C6     0.00   0.0  0
 CCK  CONST_23  C29   N15  C5   C6   180.00   0.0  0
 CCK  CONST_24  C19   C18  C17  N13    0.00   0.0  0
 CCK  CONST_25  C35   C18  C17  N13  180.00   0.0  0
 CCK  CONST_26  C37   C38  C17  N13  180.00   0.0  0
 CCK  CONST_27  C18   C19  N20  N13    0.00   0.0  0
 CCK  CONST_28  C28   C27  C26  N15    0.00   0.0  0
 CCK  CONST_29  C27   C28  C29  N15    0.00   0.0  0
 CCK  CONST_30  C19   N20  N13  C17    0.00   0.0  0
 CCK  CONST_31  N20   C19  C18  C17    0.00   0.0  0
 CCK  CONST_32  C36   C35  C18  C17    0.00   0.0  0
 CCK  CONST_33  C36   C37  C38  C17    0.00   0.0  0
 CCK  CONST_34  N20   N13  C17  C18    0.00   0.0  0
 CCK  CONST_35  C37   C38  C17  C18    0.00   0.0  0
 CCK  CONST_36  C37   C36  C35  C18    0.00   0.0  0
 CCK  CONST_37  C38   C17  C18  C19  180.00   0.0  0
 CCK  CONST_38  C36   C35  C18  C19  180.00   0.0  0
 CCK  CONST_39  C38   C17  N13  N20  180.00   0.0  0
 CCK  CONST_40  C35   C18  C19  N20  180.00   0.0  0
 CCK  CONST_41  C28   C29  N15  C26    0.00   0.0  0
 CCK  CONST_42  C29   C28  C27  C26    0.00   0.0  0
 CCK  CONST_43  C29   N15  C26  C27    0.00   0.0  0
 CCK  CONST_44  C38   C17  C18  C35    0.00   0.0  0
 CCK  CONST_45  C38   C37  C36  C35    0.00   0.0  0
 CCK  CONST_46  C57   C27  C26  N15  180.00   0.0  0
 CCK  CONST_47  N44   C37  C38  C17  180.00   0.0  0
 CCK  CONST_48  C57   C27  C28  C29  180.00   0.0  0
 CCK  CONST_49  N44   C37  C36  C35  180.00   0.0  0
 CCK  CONST_50  H6    C6   N1   C2   180.00   0.0  0
 CCK  CONST_51  H2    C2   C3   N4   180.00   0.0  0
 CCK  CONST_52  H26   C26  N15  C5     0.00   0.0  0
 CCK  CONST_53  H29   C29  N15  C5     0.00   0.0  0
 CCK  CONST_54  H38   C38  C17  N13    0.00   0.0  0
 CCK  CONST_55  H19   C19  N20  N13  180.00   0.0  0
 CCK  CONST_56  H28   C28  C29  N15  180.00   0.0  0
 CCK  CONST_57  H35   C35  C18  C17  180.00   0.0  0
 CCK  CONST_58  H36   C36  C35  C18  180.00   0.0  0
 CCK  CONST_61  HN44  N44  C37  C36  180.00   0.0  0
 CCK  CONST_62  HO63  O63  C59  C57  180.00   0.0  0
 CCK  Var_01    C59   C57  C27  C26  111.87  30.0  2
 CCK  Var_02    O61   C59  C57  C27    3.17  30.0  3
 CCK  Var_03    C48   C46  N44  C37   68.48  30.0  3
 CCK  Var_04    H48   C48  C46  N44   63.13  30.0  3
 CCK  Var_05    H51   C51  C46  N44   56.82  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
 CCK  plan-1  C5    0.020
 CCK  plan-1  N15   0.020
 CCK  plan-1  C26   0.020
 CCK  plan-1  C27   0.020
 CCK  plan-1  C28   0.020
 CCK  plan-1  C29   0.020
 CCK  plan-1  C57   0.020
 CCK  plan-1  H26   0.020
 CCK  plan-1  H28   0.020
 CCK  plan-1  H29   0.020
 CCK  plan-2  N1    0.020
 CCK  plan-2  C2    0.020
 CCK  plan-2  C3    0.020
 CCK  plan-2  N4    0.020
 CCK  plan-2  C5    0.020
 CCK  plan-2  C6    0.020
 CCK  plan-2  N13   0.020
 CCK  plan-2  N15   0.020
 CCK  plan-2  H2    0.020
 CCK  plan-2  H6    0.020
 CCK  plan-3  C3    0.020
 CCK  plan-3  N13   0.020
 CCK  plan-3  C17   0.020
 CCK  plan-3  C18   0.020
 CCK  plan-3  C19   0.020
 CCK  plan-3  N20   0.020
 CCK  plan-3  C35   0.020
 CCK  plan-3  C36   0.020
 CCK  plan-3  C37   0.020
 CCK  plan-3  C38   0.020
 CCK  plan-3  N44   0.020
 CCK  plan-3  H19   0.020
 CCK  plan-3  H35   0.020
 CCK  plan-3  H36   0.020
 CCK  plan-3  H38   0.020
 CCK  plan-4  C37   0.020
 CCK  plan-4  N44   0.020
 CCK  plan-4  C46   0.020
 CCK  plan-4  HN44  0.020
 CCK  plan-5  C57   0.020
 CCK  plan-5  C59   0.020
 CCK  plan-5  O61   0.020
 CCK  plan-5  O63   0.020
 CCK  plan-5  HO63  0.020

