# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 07:32:23 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc2cc(cnc2c1)c3nn(c(N)c3C(N)=O)C(C)(C)C
#
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
 UW1  UW1  5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carboxamide  ligand  49  26  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UW1
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
 UW1  CAA  C  CH3   0  -0.681   8.3827   0.5690   0.0362
 UW1  CAM  C  CH2   0  -0.193   6.9987   1.0118  -0.3732
 UW1  OAP  O  O2    0  -0.469   6.0619   0.1042   0.1989
 UW1  CAR  C  CR6   0   0.403   4.7486   0.2857  -0.0040
 UW1  CAK  C  CR16  0  -0.415   3.8964  -0.6236   0.5856
 UW1  CAH  C  CR16  0  -0.374   4.2211   1.3486  -0.7784
 UW1  CAI  C  CR16  0  -0.296   2.8685   1.4709  -0.9434
 UW1  CAW  C  CR66  0   0.074   1.9761   0.5541  -0.3520
 UW1  CAL  C  CR16  0  -0.216   0.5789   0.6362  -0.4995
 UW1  CAX  C  CR66  0   0.233   2.5059  -0.5059   0.4266
 UW1  NAN  N  N     0  -0.432   1.6990  -1.4130   1.0347
 UW1  CAJ  C  CR16  0  -0.104   0.4107  -1.3022   0.8788
 UW1  CAS  C  CR6   0  -0.094  -0.2248  -0.2965   0.1043
 UW1  CAU  C  CR5   0   0.327  -1.6872  -0.2226   0.0181
 UW1  NAO  N  N     0  -0.303  -2.2755   0.9334   0.1964
 UW1  NAY  N  NR5   0  -0.350  -3.6018   0.7102   0.1140
 UW1  CAZ  C  CT    0   0.044  -4.5454   1.8444   0.2334
 UW1  CAC  C  CH3   0  -0.645  -5.5251   1.5842   1.3782
 UW1  CAD  C  CH3   0  -0.644  -3.7613   3.1160   0.5487
 UW1  CAB  C  CH3   0  -0.645  -5.2725   2.0445  -1.0993
 UW1  CAT  C  CR5   0   0.617  -3.8718  -0.5922  -0.1135
 UW1  NAF  N  NH2   0  -0.861  -5.1181  -1.1309  -0.1774
 UW1  CAV  C  CR5   0  -0.384  -2.6395  -1.2502  -0.2022
 UW1  CAQ  C  C     0   0.453  -2.5034  -2.6464  -0.6091
 UW1  OAG  O  O     0  -0.510  -3.4537  -3.4293  -0.5438
 UW1  NAE  N  NH2   0  -0.819  -1.3019  -3.0386  -1.0760
 UW1  H1   H  HCH3  0   0.239   9.1188   1.2482  -0.3926
 UW1  H2   H  HCH3  0   0.236   8.5025   0.5856   1.1194
 UW1  H3   H  HCH3  0   0.236   8.6031  -0.4355  -0.3247
 UW1  H4   H  HCH2  0   0.229   6.8045   2.0295  -0.0204
 UW1  H5   H  HCH2  0   0.229   6.9050   1.0135  -1.4638
 UW1  H6   H  HCR6  0   0.264   4.2912  -1.4391   1.1789
 UW1  H7   H  HCR6  0   0.288   4.8719   2.0734  -1.2469
 UW1  H8   H  HCR6  0   0.269   2.4736   2.2873  -1.5355
 UW1  H9   H  HCR6  0   0.265   0.1483   1.4322  -1.0953
 UW1  H10  H  HCR6  0   0.263  -0.2027  -2.0337   1.3954
 UW1  H11  H  HCH3  0   0.241  -4.9906   1.4780   2.3227
 UW1  H12  H  HCH3  0   0.239  -6.2034   2.4329   1.4699
 UW1  H13  H  HCH3  0   0.240  -6.1348   0.6944   1.2333
 UW1  H14  H  HCH3  0   0.241  -3.0470   3.3652  -0.2338
 UW1  H15  H  HCH3  0   0.238  -4.4726   3.9380   0.6315
 UW1  H16  H  HCH3  0   0.240  -3.2241   3.0423   1.4933
 UW1  H17  H  HCH3  0   0.229  -5.9234   1.2142  -1.3737
 UW1  H18  H  HCH3  0   0.246  -5.9058   2.9295  -1.0399
 UW1  H19  H  HCH3  0   0.246  -4.5579   2.1918  -1.9094
 UW1  H20  H  HNH2  0   0.395  -5.8476  -0.5965  -0.6181
 UW1  H21  H  HNH2  0   0.401  -5.1132  -2.1027  -0.4501
 UW1  H22  H  HNH2  0   0.408  -0.5920  -2.3753  -1.3349
 UW1  H23  H  HNH2  0   0.401  -1.2037  -3.9699  -1.4468

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
 UW1  CAH  CAI  aromatic  1.368  0.020  1.368
 UW1  CAH  CAR  aromatic  1.417  0.020  1.417
 UW1  CAI  CAW  aromatic  1.410  0.020  1.410
 UW1  OAP  CAR  single    1.341  0.020  1.341
 UW1  OAP  CAM  single    1.424  0.020  1.424
 UW1  CAR  CAK  aromatic  1.379  0.020  1.379
 UW1  CAA  CAM  single    1.510  0.020  1.510
 UW1  CAW  CAL  aromatic  1.407  0.020  1.407
 UW1  CAW  CAX  aromatic  1.418  0.020  1.418
 UW1  CAL  CAS  aromatic  1.371  0.020  1.371
 UW1  CAK  CAX  aromatic  1.404  0.020  1.404
 UW1  CAX  NAN  aromatic  1.358  0.020  1.358
 UW1  CAS  CAU  single    1.467  0.020  1.467
 UW1  CAS  CAJ  aromatic  1.420  0.020  1.420
 UW1  OAG  CAQ  double    1.233  0.020  1.233
 UW1  CAQ  NAE  single    1.347  0.020  1.347
 UW1  CAQ  CAV  single    1.461  0.020  1.461
 UW1  CAU  CAV  aromatic  1.418  0.020  1.418
 UW1  CAU  NAO  aromatic  1.309  0.020  1.309
 UW1  NAN  CAJ  aromatic  1.302  0.020  1.302
 UW1  CAV  CAT  aromatic  1.400  0.020  1.400
 UW1  CAB  CAZ  single    1.531  0.020  1.531
 UW1  NAO  NAY  aromatic  1.348  0.020  1.348
 UW1  CAT  NAY  aromatic  1.349  0.020  1.349
 UW1  CAT  NAF  single    1.359  0.020  1.359
 UW1  NAY  CAZ  single    1.480  0.020  1.480
 UW1  CAZ  CAD  single    1.527  0.020  1.527
 UW1  CAZ  CAC  single    1.529  0.020  1.529
 UW1  CAA  H1   single    0.970  0.020  1.090
 UW1  CAA  H2   single    0.970  0.020  1.090
 UW1  CAA  H3   single    0.970  0.020  1.090
 UW1  CAM  H4   single    0.970  0.020  1.090
 UW1  CAM  H5   single    0.970  0.020  1.090
 UW1  CAK  H6   single    0.930  0.020  1.080
 UW1  CAH  H7   single    0.930  0.020  1.080
 UW1  CAI  H8   single    0.930  0.020  1.080
 UW1  CAL  H9   single    0.930  0.020  1.080
 UW1  CAJ  H10  single    0.930  0.020  1.080
 UW1  CAC  H11  single    0.970  0.020  1.090
 UW1  CAC  H12  single    0.970  0.020  1.090
 UW1  CAC  H13  single    0.970  0.020  1.090
 UW1  CAD  H14  single    0.970  0.020  1.090
 UW1  CAD  H15  single    0.970  0.020  1.090
 UW1  CAD  H16  single    0.970  0.020  1.090
 UW1  CAB  H17  single    0.970  0.020  1.090
 UW1  CAB  H18  single    0.970  0.020  1.090
 UW1  CAB  H19  single    0.970  0.020  1.090
 UW1  NAF  H20  single    0.890  0.020  1.040
 UW1  NAF  H21  single    0.890  0.020  1.040
 UW1  NAE  H22  single    0.860  0.020  1.020
 UW1  NAE  H23  single    0.860  0.020  1.020

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
 UW1  H3   CAA  H2   108.72  3.000
 UW1  H3   CAA  H1   107.92  3.000
 UW1  H2   CAA  H1   107.90  3.000
 UW1  H3   CAA  CAM  111.46  3.000
 UW1  H2   CAA  CAM  111.45  3.000
 UW1  H1   CAA  CAM  109.26  3.000
 UW1  H5   CAM  H4   107.73  3.000
 UW1  H5   CAM  OAP  110.18  3.000
 UW1  H4   CAM  OAP  110.26  3.000
 UW1  H5   CAM  CAA  110.43  3.000
 UW1  H4   CAM  CAA  110.36  3.000
 UW1  OAP  CAM  CAA  107.89  3.000
 UW1  CAR  OAP  CAM  119.80  3.000
 UW1  CAH  CAR  CAK  119.89  3.000
 UW1  CAK  CAR  OAP  116.83  3.000
 UW1  CAH  CAR  OAP  123.28  3.000
 UW1  H6   CAK  CAX  119.08  3.000
 UW1  H6   CAK  CAR  120.37  3.000
 UW1  CAX  CAK  CAR  120.55  3.000
 UW1  H7   CAH  CAI  118.88  3.000
 UW1  H7   CAH  CAR  121.05  3.000
 UW1  CAI  CAH  CAR  120.07  3.000
 UW1  H8   CAI  CAW  119.26  3.000
 UW1  H8   CAI  CAH  119.59  3.000
 UW1  CAW  CAI  CAH  121.15  3.000
 UW1  CAX  CAW  CAL  118.17  3.000
 UW1  CAX  CAW  CAI  118.69  3.000
 UW1  CAL  CAW  CAI  123.14  3.000
 UW1  H9   CAL  CAS  120.58  3.000
 UW1  H9   CAL  CAW  119.67  3.000
 UW1  CAS  CAL  CAW  119.74  3.000
 UW1  NAN  CAX  CAW  121.55  3.000
 UW1  NAN  CAX  CAK  118.79  3.000
 UW1  CAW  CAX  CAK  119.65  3.000
 UW1  CAJ  NAN  CAX  118.51  3.000
 UW1  H10  CAJ  CAS  118.95  3.000
 UW1  H10  CAJ  NAN  116.41  3.000
 UW1  CAS  CAJ  NAN  124.64  3.000
 UW1  CAU  CAS  CAJ  120.94  3.000
 UW1  CAJ  CAS  CAL  117.36  3.000
 UW1  CAU  CAS  CAL  121.62  3.000
 UW1  CAV  CAU  NAO  111.05  3.000
 UW1  NAO  CAU  CAS  118.98  3.000
 UW1  CAV  CAU  CAS  129.95  3.000
 UW1  NAY  NAO  CAU  106.72  3.000
 UW1  CAT  NAY  CAZ  128.73  3.000
 UW1  CAZ  NAY  NAO  119.71  3.000
 UW1  CAT  NAY  NAO  111.53  3.000
 UW1  CAB  CAZ  CAD  108.35  3.000
 UW1  CAD  CAZ  CAC  108.43  3.000
 UW1  CAB  CAZ  CAC  111.69  3.000
 UW1  CAC  CAZ  NAY  109.78  3.000
 UW1  CAD  CAZ  NAY  109.12  3.000
 UW1  CAB  CAZ  NAY  109.43  3.000
 UW1  H13  CAC  H12  107.40  3.000
 UW1  H13  CAC  H11  108.08  3.000
 UW1  H12  CAC  H11  107.93  3.000
 UW1  H13  CAC  CAZ  113.48  3.000
 UW1  H12  CAC  CAZ  109.21  3.000
 UW1  H11  CAC  CAZ  110.55  3.000
 UW1  H16  CAD  H15  107.88  3.000
 UW1  H16  CAD  H14  108.38  3.000
 UW1  H15  CAD  H14  108.07  3.000
 UW1  H16  CAD  CAZ  112.09  3.000
 UW1  H15  CAD  CAZ  107.97  3.000
 UW1  H14  CAD  CAZ  112.28  3.000
 UW1  H19  CAB  H18  108.16  3.000
 UW1  H19  CAB  H17  107.88  3.000
 UW1  H18  CAB  H17  106.58  3.000
 UW1  H19  CAB  CAZ  110.68  3.000
 UW1  H18  CAB  CAZ  109.55  3.000
 UW1  H17  CAB  CAZ  113.77  3.000
 UW1  CAV  CAT  NAF  128.16  3.000
 UW1  NAF  CAT  NAY  125.02  3.000
 UW1  CAV  CAT  NAY  106.76  3.000
 UW1  H21  NAF  H20  113.37  3.000
 UW1  H21  NAF  CAT  112.95  3.000
 UW1  H20  NAF  CAT  118.36  3.000
 UW1  CAQ  CAV  CAT  123.30  3.000
 UW1  CAT  CAV  CAU  103.92  3.000
 UW1  CAQ  CAV  CAU  132.32  3.000
 UW1  NAE  CAQ  OAG  121.38  3.000
 UW1  NAE  CAQ  CAV  117.25  3.000
 UW1  OAG  CAQ  CAV  121.36  3.000
 UW1  H23  NAE  H22  116.52  3.000
 UW1  H23  NAE  CAQ  118.92  3.000
 UW1  H22  NAE  CAQ  121.79  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
 UW1  CONST_01  CAW  CAI  CAH  CAR    0.00   0.0  0
 UW1  CONST_02  CAW  CAX  CAK  CAR    0.00   0.0  0
 UW1  CONST_03  NAN  CAX  CAK  CAR  180.00   0.0  0
 UW1  CONST_04  CAI  CAH  CAR  CAK    0.00   0.0  0
 UW1  CONST_05  CAI  CAW  CAX  CAK    0.00   0.0  0
 UW1  CONST_06  CAL  CAW  CAX  CAK  180.00   0.0  0
 UW1  CONST_07  CAJ  NAN  CAX  CAK  180.00   0.0  0
 UW1  CONST_08  CAL  CAW  CAI  CAH  180.00   0.0  0
 UW1  CONST_09  CAX  CAW  CAI  CAH    0.00   0.0  0
 UW1  CONST_10  CAX  CAK  CAR  CAH    0.00   0.0  0
 UW1  CONST_11  CAS  CAL  CAW  CAI  180.00   0.0  0
 UW1  CONST_12  NAN  CAX  CAW  CAI  180.00   0.0  0
 UW1  CONST_13  CAU  CAS  CAL  CAW  180.00   0.0  0
 UW1  CONST_14  CAJ  CAS  CAL  CAW    0.00   0.0  0
 UW1  CONST_15  CAJ  NAN  CAX  CAW    0.00   0.0  0
 UW1  CONST_16  NAN  CAX  CAW  CAL    0.00   0.0  0
 UW1  CONST_19  NAN  CAJ  CAS  CAL    0.00   0.0  0
 UW1  CONST_20  CAS  CAL  CAW  CAX    0.00   0.0  0
 UW1  CONST_21  CAS  CAJ  NAN  CAX    0.00   0.0  0
 UW1  CONST_22  CAU  CAS  CAJ  NAN  180.00   0.0  0
 UW1  CONST_25  CAT  CAV  CAU  CAS  180.00   0.0  0
 UW1  CONST_26  NAY  NAO  CAU  CAS  180.00   0.0  0
 UW1  CONST_27  NAY  CAT  CAV  CAU    0.00   0.0  0
 UW1  CONST_28  CAT  NAY  NAO  CAU    0.00   0.0  0
 UW1  CONST_29  CAT  CAV  CAU  NAO    0.00   0.0  0
 UW1  CONST_30  CAV  CAT  NAY  NAO    0.00   0.0  0
 UW1  CONST_31  CAV  CAU  NAO  NAY    0.00   0.0  0
 UW1  CONST_32  CAI  CAH  CAR  OAP  180.00   0.0  0
 UW1  CONST_33  CAX  CAK  CAR  OAP  180.00   0.0  0
 UW1  CONST_34  CAQ  CAV  CAU  CAS    0.00   0.0  0
 UW1  CONST_35  NAF  CAT  CAV  CAU  180.00   0.0  0
 UW1  CONST_36  CAZ  NAY  NAO  CAU  180.00   0.0  0
 UW1  CONST_37  CAQ  CAV  CAU  NAO  180.00   0.0  0
 UW1  CONST_38  NAF  CAT  NAY  NAO  180.00   0.0  0
 UW1  CONST_39  CAQ  CAV  CAT  NAY  180.00   0.0  0
 UW1  CONST_40  CAV  CAT  NAY  CAZ  180.00   0.0  0
 UW1  CONST_41  H8   CAI  CAH  CAR  180.00   0.0  0
 UW1  CONST_42  H7   CAH  CAR  CAK  180.00   0.0  0
 UW1  CONST_43  H6   CAK  CAR  CAH  180.00   0.0  0
 UW1  CONST_44  H9   CAL  CAW  CAI    0.00   0.0  0
 UW1  CONST_45  H10  CAJ  CAS  CAL  180.00   0.0  0
 UW1  CONST_47  H21  NAF  CAT  NAY  180.00   0.0  0
 UW1  CONST_48  H22  NAE  CAQ  CAV    0.00   0.0  0
 UW1  CONST_49  H23  NAE  CAQ  CAV  180.00   0.0  0
 UW1  Var_01    CAH  CAR  OAP  CAM    0.34  30.0  2
 UW1  Var_02    OAG  CAQ  CAV  CAU  168.63  30.0  2
 UW1  Var_03    CAB  CAZ  NAY  NAO  114.08  30.0  2
 UW1  Var_04    H4   CAM  OAP  CAR   58.70  30.0  3
 UW1  Var_05    H17  CAB  CAZ  NAY   65.53  30.0  3
 UW1  Var_06    H14  CAD  CAZ  NAY   60.91  30.0  3
 UW1  Var_07    H11  CAC  CAZ  NAY   60.34  30.0  3
 UW1  Var_08    H1   CAA  CAM  OAP  179.86  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
 UW1  plan-1  CAS  0.020
 UW1  plan-1  CAU  0.020
 UW1  plan-1  NAO  0.020
 UW1  plan-1  NAY  0.020
 UW1  plan-1  CAZ  0.020
 UW1  plan-1  CAT  0.020
 UW1  plan-1  NAF  0.020
 UW1  plan-1  CAV  0.020
 UW1  plan-1  CAQ  0.020
 UW1  plan-2  OAP  0.020
 UW1  plan-2  CAR  0.020
 UW1  plan-2  CAK  0.020
 UW1  plan-2  CAH  0.020
 UW1  plan-2  CAI  0.020
 UW1  plan-2  CAW  0.020
 UW1  plan-2  CAL  0.020
 UW1  plan-2  CAX  0.020
 UW1  plan-2  NAN  0.020
 UW1  plan-2  CAJ  0.020
 UW1  plan-2  CAS  0.020
 UW1  plan-2  CAU  0.020
 UW1  plan-2  H6   0.020
 UW1  plan-2  H7   0.020
 UW1  plan-2  H8   0.020
 UW1  plan-2  H9   0.020
 UW1  plan-2  H10  0.020
 UW1  plan-3  CAV  0.020
 UW1  plan-3  CAQ  0.020
 UW1  plan-3  OAG  0.020
 UW1  plan-3  NAE  0.020
 UW1  plan-3  H22  0.020
 UW1  plan-3  H23  0.020
 UW1  plan-4  CAT  0.020
 UW1  plan-4  NAF  0.020
 UW1  plan-4  H20  0.020
 UW1  plan-4  H21  0.020

