# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 20:24:23 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)n1nc(c2ccc3ccccc3n2)c(C(N)=O)c1N
#
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
 21E  21E  5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide  ligand  42  23  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_21E
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
 21E  CAI  C  CR16  0  -0.297  -1.1900  -1.8090  -0.7463
 21E  CAL  C  CR16  0  -0.199  -2.4985  -2.1859  -0.7972
 21E  CAT  C  CR66  0   0.085  -3.4941  -1.3154  -0.2990
 21E  CAJ  C  CR16  0  -0.315  -4.8709  -1.6264  -0.3162
 21E  CAG  C  CR16  0  -0.256  -5.7855  -0.7407   0.1874
 21E  CAH  C  CR16  0  -0.257  -5.3588   0.4912   0.7270
 21E  CAK  C  CR16  0  -0.306  -4.0295   0.8174   0.7548
 21E  CAU  C  CR66  0   0.199  -3.0634  -0.0778   0.2406
 21E  NAM  N  N     0  -0.448  -1.7606   0.2779   0.2868
 21E  CAQ  C  CR6   0   0.170  -0.8629  -0.5442  -0.1923
 21E  CAR  C  CR5   0   0.301   0.5395  -0.1238  -0.1158
 21E  NAN  N  N     0  -0.306   1.4843  -1.0251   0.0078
 21E  NAV  N  NR5   0  -0.337   2.6385  -0.3539   0.1249
 21E  CAW  C  CT    0   0.040   3.9093  -1.1011   0.2657
 21E  CAB  C  CH3   0  -0.642   3.5965  -2.5850   0.4410
 21E  CAC  C  CH3   0  -0.640   4.7481  -0.9273  -1.0020
 21E  CAA  C  CH3   0  -0.645   4.6599  -0.6169   1.5082
 21E  CAP  C  CR5   0   0.592   2.4414   0.9855   0.0680
 21E  NAE  N  NH2   0  -0.858   3.4386   1.9183   0.1772
 21E  CAS  C  CR5   0  -0.366   1.0714   1.1825  -0.0811
 21E  CAO  C  C     0   0.436   0.3890   2.4577  -0.3593
 21E  OAF  O  O     0  -0.469  -0.4401   2.5795  -1.2468
 21E  NAD  N  NH2   0  -0.814   0.8075   3.5009   0.3968
 21E  H1   H  HCR6  0   0.266  -0.4060  -2.4504  -1.1240
 21E  H2   H  HCR6  0   0.269  -2.7846  -3.1421  -1.2182
 21E  H3   H  HCR6  0   0.261  -5.1919  -2.5739  -0.7315
 21E  H4   H  HCR6  0   0.262  -6.8401  -0.9821   0.1738
 21E  H5   H  HCR6  0   0.262  -6.0929   1.1825   1.1203
 21E  H6   H  HCR6  0   0.259  -3.6918   1.7607   1.1644
 21E  H7   H  HCH3  0   0.243   3.0698  -3.0007  -0.4157
 21E  H8   H  HCH3  0   0.237   4.5424  -3.1162   0.5467
 21E  H9   H  HCH3  0   0.239   3.0020  -2.7741   1.3341
 21E  H10  H  HCH3  0   0.229   5.0476   0.1041  -1.1883
 21E  H11  H  HCH3  0   0.244   5.6643  -1.5123  -0.9167
 21E  H12  H  HCH3  0   0.246   4.2028  -1.2809  -1.8774
 21E  H13  H  HCH3  0   0.242   4.0354  -0.7140   2.3971
 21E  H14  H  HCH3  0   0.240   5.5471  -1.2334   1.6522
 21E  H15  H  HCH3  0   0.240   4.9894   0.4177   1.4397
 21E  H16  H  HNH2  0   0.396   4.3097   1.7020  -0.2807
 21E  H17  H  HNH2  0   0.392   3.1382   2.8527  -0.0580
 21E  H18  H  HNH2  0   0.405   1.2469   3.3415   1.2885
 21E  H19  H  HNH2  0   0.400   0.3546   4.3946   0.2836

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
 21E  CAB  CAW  single    1.527  0.020  1.527
 21E  CAC  CAW  single    1.530  0.020  1.530
 21E  CAW  NAV  single    1.481  0.020  1.481
 21E  CAW  CAA  single    1.530  0.020  1.530
 21E  NAE  CAP  single    1.370  0.020  1.370
 21E  NAV  CAP  aromatic  1.355  0.020  1.355
 21E  NAV  NAN  aromatic  1.340  0.020  1.340
 21E  CAP  CAS  aromatic  1.392  0.020  1.392
 21E  NAN  CAR  aromatic  1.312  0.020  1.312
 21E  CAI  CAL  aromatic  1.363  0.020  1.363
 21E  CAI  CAQ  aromatic  1.419  0.020  1.419
 21E  OAF  CAO  double    1.221  0.020  1.221
 21E  CAS  CAR  aromatic  1.411  0.020  1.411
 21E  CAS  CAO  single    1.473  0.020  1.473
 21E  CAR  CAQ  single    1.466  0.020  1.466
 21E  CAO  NAD  single    1.355  0.020  1.355
 21E  CAL  CAT  aromatic  1.413  0.020  1.413
 21E  CAQ  NAM  aromatic  1.308  0.020  1.308
 21E  CAT  CAJ  aromatic  1.412  0.020  1.412
 21E  CAT  CAU  aromatic  1.417  0.020  1.417
 21E  NAM  CAU  aromatic  1.351  0.020  1.351
 21E  CAJ  CAG  aromatic  1.369  0.020  1.369
 21E  CAU  CAK  aromatic  1.414  0.020  1.414
 21E  CAG  CAH  aromatic  1.411  0.020  1.411
 21E  CAK  CAH  aromatic  1.369  0.020  1.369
 21E  CAI  H1   single    0.930  0.020  1.080
 21E  CAL  H2   single    0.930  0.020  1.080
 21E  CAJ  H3   single    0.930  0.020  1.080
 21E  CAG  H4   single    0.930  0.020  1.080
 21E  CAH  H5   single    0.930  0.020  1.080
 21E  CAK  H6   single    0.930  0.020  1.080
 21E  CAB  H7   single    0.970  0.020  1.090
 21E  CAB  H8   single    0.970  0.020  1.090
 21E  CAB  H9   single    0.970  0.020  1.090
 21E  CAC  H10  single    0.970  0.020  1.090
 21E  CAC  H11  single    0.970  0.020  1.090
 21E  CAC  H12  single    0.970  0.020  1.090
 21E  CAA  H13  single    0.970  0.020  1.090
 21E  CAA  H14  single    0.970  0.020  1.090
 21E  CAA  H15  single    0.970  0.020  1.090
 21E  NAE  H16  single    0.890  0.020  1.040
 21E  NAE  H17  single    0.890  0.020  1.040
 21E  NAD  H18  single    0.890  0.020  1.040
 21E  NAD  H19  single    0.890  0.020  1.040

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
 21E  H1   CAI  CAQ  119.87  3.000
 21E  H1   CAI  CAL  121.28  3.000
 21E  CAQ  CAI  CAL  118.84  3.000
 21E  H2   CAL  CAT  119.65  3.000
 21E  H2   CAL  CAI  120.81  3.000
 21E  CAT  CAL  CAI  119.54  3.000
 21E  CAU  CAT  CAJ  119.57  3.000
 21E  CAU  CAT  CAL  117.27  3.000
 21E  CAJ  CAT  CAL  123.17  3.000
 21E  H3   CAJ  CAG  120.59  3.000
 21E  H3   CAJ  CAT  119.11  3.000
 21E  CAG  CAJ  CAT  120.30  3.000
 21E  H4   CAG  CAH  119.63  3.000
 21E  H4   CAG  CAJ  120.14  3.000
 21E  CAH  CAG  CAJ  120.23  3.000
 21E  H5   CAH  CAK  119.94  3.000
 21E  H5   CAH  CAG  119.43  3.000
 21E  CAK  CAH  CAG  120.63  3.000
 21E  H6   CAK  CAU  118.44  3.000
 21E  H6   CAK  CAH  121.22  3.000
 21E  CAU  CAK  CAH  120.35  3.000
 21E  NAM  CAU  CAK  118.66  3.000
 21E  CAK  CAU  CAT  118.93  3.000
 21E  NAM  CAU  CAT  122.40  3.000
 21E  CAQ  NAM  CAU  118.93  3.000
 21E  CAR  CAQ  NAM  117.20  3.000
 21E  NAM  CAQ  CAI  123.02  3.000
 21E  CAR  CAQ  CAI  119.77  3.000
 21E  CAS  CAR  NAN  111.25  3.000
 21E  CAS  CAR  CAQ  128.86  3.000
 21E  NAN  CAR  CAQ  119.80  3.000
 21E  NAV  NAN  CAR  106.52  3.000
 21E  CAP  NAV  CAW  128.87  3.000
 21E  CAP  NAV  NAN  111.48  3.000
 21E  CAW  NAV  NAN  119.64  3.000
 21E  CAA  CAW  CAC  111.58  3.000
 21E  CAA  CAW  CAB  108.35  3.000
 21E  CAC  CAW  CAB  108.54  3.000
 21E  CAA  CAW  NAV  109.78  3.000
 21E  CAC  CAW  NAV  109.54  3.000
 21E  CAB  CAW  NAV  109.00  3.000
 21E  H9   CAB  H8   108.03  3.000
 21E  H9   CAB  H7   108.36  3.000
 21E  H8   CAB  H7   108.07  3.000
 21E  H9   CAB  CAW  112.00  3.000
 21E  H8   CAB  CAW  107.88  3.000
 21E  H7   CAB  CAW  112.34  3.000
 21E  H12  CAC  H11  108.00  3.000
 21E  H12  CAC  H10  107.88  3.000
 21E  H11  CAC  H10  106.87  3.000
 21E  H12  CAC  CAW  110.74  3.000
 21E  H11  CAC  CAW  109.57  3.000
 21E  H10  CAC  CAW  113.56  3.000
 21E  H15  CAA  H14  107.44  3.000
 21E  H15  CAA  H13  108.02  3.000
 21E  H14  CAA  H13  107.94  3.000
 21E  H15  CAA  CAW  113.47  3.000
 21E  H14  CAA  CAW  109.12  3.000
 21E  H13  CAA  CAW  110.65  3.000
 21E  CAS  CAP  NAE  128.95  3.000
 21E  CAS  CAP  NAV  106.71  3.000
 21E  NAE  CAP  NAV  124.32  3.000
 21E  H17  NAE  H16  110.49  3.000
 21E  H17  NAE  CAP  113.28  3.000
 21E  H16  NAE  CAP  116.54  3.000
 21E  CAO  CAS  CAP  126.78  3.000
 21E  CAO  CAS  CAR  128.49  3.000
 21E  CAP  CAS  CAR  104.04  3.000
 21E  NAD  CAO  OAF  122.61  3.000
 21E  NAD  CAO  CAS  114.71  3.000
 21E  OAF  CAO  CAS  122.58  3.000
 21E  H19  NAD  H18  115.84  3.000
 21E  H19  NAD  CAO  118.75  3.000
 21E  H18  NAD  CAO  120.48  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
 21E  CONST_01  CAJ  CAT  CAL  CAI  180.00   0.0  0
 21E  CONST_02  CAU  CAT  CAL  CAI    0.00   0.0  0
 21E  CONST_05  CAU  NAM  CAQ  CAI    0.00   0.0  0
 21E  CONST_06  CAR  CAQ  CAI  CAL  180.00   0.0  0
 21E  CONST_07  NAM  CAQ  CAI  CAL    0.00   0.0  0
 21E  CONST_08  CAG  CAJ  CAT  CAL  180.00   0.0  0
 21E  CONST_09  NAM  CAU  CAT  CAL    0.00   0.0  0
 21E  CONST_10  CAK  CAU  CAT  CAL  180.00   0.0  0
 21E  CONST_11  CAQ  CAI  CAL  CAT    0.00   0.0  0
 21E  CONST_12  CAH  CAG  CAJ  CAT    0.00   0.0  0
 21E  CONST_13  CAQ  NAM  CAU  CAT    0.00   0.0  0
 21E  CONST_14  CAH  CAK  CAU  CAT    0.00   0.0  0
 21E  CONST_15  NAM  CAU  CAT  CAJ  180.00   0.0  0
 21E  CONST_16  CAK  CAU  CAT  CAJ    0.00   0.0  0
 21E  CONST_17  CAK  CAH  CAG  CAJ    0.00   0.0  0
 21E  CONST_18  CAU  CAT  CAJ  CAG    0.00   0.0  0
 21E  CONST_19  CAU  CAK  CAH  CAG    0.00   0.0  0
 21E  CONST_20  NAM  CAU  CAK  CAH  180.00   0.0  0
 21E  CONST_21  CAQ  NAM  CAU  CAK  180.00   0.0  0
 21E  CONST_22  CAR  CAQ  NAM  CAU  180.00   0.0  0
 21E  CONST_25  NAV  NAN  CAR  CAQ  180.00   0.0  0
 21E  CONST_26  CAP  CAS  CAR  CAQ  180.00   0.0  0
 21E  CONST_27  CAP  NAV  NAN  CAR    0.00   0.0  0
 21E  CONST_28  NAV  CAP  CAS  CAR    0.00   0.0  0
 21E  CONST_29  CAS  CAP  NAV  NAN    0.00   0.0  0
 21E  CONST_30  CAP  CAS  CAR  NAN    0.00   0.0  0
 21E  CONST_31  CAS  CAR  NAN  NAV    0.00   0.0  0
 21E  CONST_32  CAO  CAS  CAR  CAQ    0.00   0.0  0
 21E  CONST_33  CAW  NAV  NAN  CAR  180.00   0.0  0
 21E  CONST_34  NAE  CAP  CAS  CAR  180.00   0.0  0
 21E  CONST_35  NAE  CAP  NAV  NAN  180.00   0.0  0
 21E  CONST_36  CAO  CAS  CAR  NAN  180.00   0.0  0
 21E  CONST_37  CAO  CAS  CAP  NAV  180.00   0.0  0
 21E  CONST_38  CAS  CAP  NAV  CAW  180.00   0.0  0
 21E  CONST_39  H3   CAJ  CAT  CAL    0.00   0.0  0
 21E  CONST_40  H1   CAI  CAL  CAT  180.00   0.0  0
 21E  CONST_41  H4   CAG  CAJ  CAT  180.00   0.0  0
 21E  CONST_42  H6   CAK  CAU  CAT  180.00   0.0  0
 21E  CONST_43  H2   CAL  CAT  CAJ    0.00   0.0  0
 21E  CONST_44  H5   CAH  CAG  CAJ  180.00   0.0  0
 21E  CONST_46  H17  NAE  CAP  NAV  180.00   0.0  0
 21E  CONST_48  H19  NAD  CAO  CAS  180.00   0.0  0
 21E  Var_01    OAF  CAO  CAS  CAR  -38.43  30.0  2
 21E  Var_02    CAB  CAW  NAV  NAN   -7.79  30.0  3
 21E  Var_03    H7   CAB  CAW  NAV   61.21  30.0  3
 21E  Var_04    H10  CAC  CAW  NAV   63.04  30.0  3
 21E  Var_05    H13  CAA  CAW  NAV   56.32  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
 21E  plan-1  CAQ  0.020
 21E  plan-1  CAR  0.020
 21E  plan-1  NAN  0.020
 21E  plan-1  NAV  0.020
 21E  plan-1  CAW  0.020
 21E  plan-1  CAP  0.020
 21E  plan-1  NAE  0.020
 21E  plan-1  CAS  0.020
 21E  plan-1  CAO  0.020
 21E  plan-2  CAI  0.020
 21E  plan-2  CAL  0.020
 21E  plan-2  CAT  0.020
 21E  plan-2  CAJ  0.020
 21E  plan-2  CAG  0.020
 21E  plan-2  CAH  0.020
 21E  plan-2  CAK  0.020
 21E  plan-2  CAU  0.020
 21E  plan-2  NAM  0.020
 21E  plan-2  CAQ  0.020
 21E  plan-2  CAR  0.020
 21E  plan-2  H1   0.020
 21E  plan-2  H2   0.020
 21E  plan-2  H3   0.020
 21E  plan-2  H4   0.020
 21E  plan-2  H5   0.020
 21E  plan-2  H6   0.020
 21E  plan-3  CAS  0.020
 21E  plan-3  CAO  0.020
 21E  plan-3  OAF  0.020
 21E  plan-3  NAD  0.020
 21E  plan-3  H18  0.020
 21E  plan-3  H19  0.020
 21E  plan-4  CAP  0.020
 21E  plan-4  NAE  0.020
 21E  plan-4  H16  0.020
 21E  plan-4  H17  0.020

