# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 07:33:17 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-butyl-2H-pyrazolo[3,4-c]quinolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCn1cc2c3ccccc3nc(N)c2n1
#
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
 XG1  XG1  2-butyl-2H-pyrazolo[3,4-c]quinolin-4-amine  ligand  34  18  .  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_XG1
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
 XG1  NAR  N  NH2   0  -0.834   0.5996   3.2254  -0.3445
 XG1  CAG  C  CR6   0   0.425   1.0366   1.9622  -0.2339
 XG1  NAI  N  N     0  -0.524   2.2885   1.7123   0.0247
 XG1  CAA  C  CR66  0   0.168   2.7331   0.4166   0.1462
 XG1  CAC  C  CR16  0  -0.308   4.0951   0.2159   0.4273
 XG1  CAE  C  CR16  0  -0.269   4.6152  -1.0542   0.5642
 XG1  CAF  C  CR16  0  -0.265   3.7919  -2.1755   0.4249
 XG1  CAD  C  CR16  0  -0.362   2.4510  -2.0060   0.1474
 XG1  CAB  C  CR66  0   0.043   1.9080  -0.7253   0.0061
 XG1  CAJ  C  CR56  0  -0.022   0.5303  -0.4488  -0.2769
 XG1  CAM  C  CR15  0  -0.017  -0.6205  -1.1879  -0.4901
 XG1  CAH  C  CR56  0   0.124   0.0967   0.8805  -0.3962
 XG1  NAK  N  N     0  -0.306  -1.2013   0.9619  -0.6592
 XG1  NAL  N  NR5   0  -0.262  -1.6030  -0.2962  -0.7132
 XG1  CAN  C  CH2   0  -0.281  -3.0076  -0.5959  -0.9220
 XG1  CAO  C  CH2   0  -0.427  -3.8511  -0.2845   0.3056
 XG1  CAP  C  CH2   0  -0.430  -5.3193  -0.6190   0.0765
 XG1  CAQ  C  CH3   0  -0.660  -6.1764  -0.3201   1.2982
 XG1  H1   H  HNH2  0   0.397   1.2399   3.9939  -0.2463
 XG1  H2   H  HNH2  0   0.407  -0.3567   3.4277  -0.5741
 XG1  H3   H  HCR6  0   0.247   4.7322   1.0850   0.5345
 XG1  H4   H  HCR6  0   0.251   5.6685  -1.1822   0.7787
 XG1  H5   H  HCR6  0   0.251   4.2030  -3.1704   0.5336
 XG1  H6   H  HCR6  0   0.244   1.8077  -2.8710   0.0366
 XG1  H7   H  HCR5  0   0.299  -0.8081  -2.2493  -0.5011
 XG1  H8   H  HCH2  0   0.268  -3.3491  -0.0235  -1.7851
 XG1  H9   H  HCH2  0   0.263  -3.0764  -1.6525  -1.1789
 XG1  H10  H  HCH2  0   0.231  -3.4703  -0.8526   1.1596
 XG1  H11  H  HCH2  0   0.234  -3.7478   0.7741   0.5578
 XG1  H12  H  HCH2  0   0.222  -5.6924  -0.0532  -0.7822
 XG1  H13  H  HCH2  0   0.222  -5.4153  -1.6759  -0.1893
 XG1  H14  H  HCH3  0   0.230  -7.2215  -0.5761   1.1227
 XG1  H15  H  HCH3  0   0.220  -5.8369  -0.8884   2.1660
 XG1  H16  H  HCH3  0   0.220  -6.1340   0.7384   1.5609

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
 XG1  NAR  CAG  single    1.341  0.020  1.341
 XG1  CAG  NAI  aromatic  1.303  0.020  1.303
 XG1  CAG  CAH  aromatic  1.442  0.020  1.442
 XG1  NAI  CAA  aromatic  1.375  0.020  1.375
 XG1  CAQ  CAP  single    1.522  0.020  1.522
 XG1  CAH  NAK  aromatic  1.327  0.020  1.327
 XG1  CAH  CAJ  aromatic  1.403  0.020  1.403
 XG1  CAC  CAA  aromatic  1.405  0.020  1.405
 XG1  CAC  CAE  aromatic  1.379  0.020  1.379
 XG1  CAA  CAB  aromatic  1.416  0.020  1.416
 XG1  NAK  NAL  aromatic  1.322  0.020  1.322
 XG1  CAP  CAO  single    1.523  0.020  1.523
 XG1  CAE  CAF  aromatic  1.398  0.020  1.398
 XG1  CAJ  CAB  aromatic  1.433  0.020  1.433
 XG1  CAJ  CAM  aromatic  1.384  0.020  1.384
 XG1  CAB  CAD  aromatic  1.398  0.020  1.398
 XG1  NAL  CAN  single    1.451  0.020  1.451
 XG1  NAL  CAM  aromatic  1.345  0.020  1.345
 XG1  CAO  CAN  single    1.522  0.020  1.522
 XG1  CAF  CAD  aromatic  1.380  0.020  1.380
 XG1  NAR  H1   single    0.860  0.020  1.020
 XG1  NAR  H2   single    0.860  0.020  1.020
 XG1  CAC  H3   single    0.930  0.020  1.080
 XG1  CAE  H4   single    0.930  0.020  1.080
 XG1  CAF  H5   single    0.930  0.020  1.080
 XG1  CAD  H6   single    0.930  0.020  1.080
 XG1  CAM  H7   single    0.930  0.020  1.080
 XG1  CAN  H8   single    0.970  0.020  1.090
 XG1  CAN  H9   single    0.970  0.020  1.090
 XG1  CAO  H10  single    0.970  0.020  1.090
 XG1  CAO  H11  single    0.970  0.020  1.090
 XG1  CAP  H12  single    0.970  0.020  1.090
 XG1  CAP  H13  single    0.970  0.020  1.090
 XG1  CAQ  H14  single    0.970  0.020  1.090
 XG1  CAQ  H15  single    0.970  0.020  1.090
 XG1  CAQ  H16  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
 XG1  H2   NAR  H1   118.36  3.000
 XG1  H2   NAR  CAG  121.26  3.000
 XG1  H1   NAR  CAG  120.30  3.000
 XG1  CAH  CAG  NAI  120.32  3.000
 XG1  CAH  CAG  NAR  119.00  3.000
 XG1  NAI  CAG  NAR  120.68  3.000
 XG1  CAA  NAI  CAG  120.60  3.000
 XG1  CAB  CAA  CAC  118.00  3.000
 XG1  CAB  CAA  NAI  124.25  3.000
 XG1  CAC  CAA  NAI  117.75  3.000
 XG1  H3   CAC  CAE  120.49  3.000
 XG1  H3   CAC  CAA  118.39  3.000
 XG1  CAE  CAC  CAA  121.12  3.000
 XG1  H4   CAE  CAF  119.86  3.000
 XG1  H4   CAE  CAC  119.70  3.000
 XG1  CAF  CAE  CAC  120.44  3.000
 XG1  H5   CAF  CAD  120.16  3.000
 XG1  H5   CAF  CAE  120.25  3.000
 XG1  CAD  CAF  CAE  119.59  3.000
 XG1  H6   CAD  CAB  119.36  3.000
 XG1  H6   CAD  CAF  119.96  3.000
 XG1  CAB  CAD  CAF  120.68  3.000
 XG1  CAJ  CAB  CAD  124.74  3.000
 XG1  CAD  CAB  CAA  120.17  3.000
 XG1  CAJ  CAB  CAA  115.09  3.000
 XG1  CAH  CAJ  CAM  103.64  3.000
 XG1  CAM  CAJ  CAB  136.60  3.000
 XG1  CAH  CAJ  CAB  119.76  3.000
 XG1  H7   CAM  NAL  121.59  3.000
 XG1  H7   CAM  CAJ  132.22  3.000
 XG1  NAL  CAM  CAJ  106.19  3.000
 XG1  NAK  CAH  CAJ  112.16  3.000
 XG1  CAJ  CAH  CAG  119.98  3.000
 XG1  NAK  CAH  CAG  127.87  3.000
 XG1  NAL  NAK  CAH  104.30  3.000
 XG1  CAN  NAL  NAK  119.77  3.000
 XG1  CAN  NAL  CAM  126.42  3.000
 XG1  NAK  NAL  CAM  113.71  3.000
 XG1  H9   CAN  H8   107.61  3.000
 XG1  H9   CAN  CAO  110.71  3.000
 XG1  H8   CAN  CAO  110.94  3.000
 XG1  H9   CAN  NAL  107.17  3.000
 XG1  H8   CAN  NAL  107.97  3.000
 XG1  CAO  CAN  NAL  112.22  3.000
 XG1  H11  CAO  H10  106.85  3.000
 XG1  H11  CAO  CAP  109.79  3.000
 XG1  H10  CAO  CAP  109.81  3.000
 XG1  H11  CAO  CAN  109.38  3.000
 XG1  H10  CAO  CAN  109.30  3.000
 XG1  CAP  CAO  CAN  111.60  3.000
 XG1  H13  CAP  H12  106.20  3.000
 XG1  H13  CAP  CAQ  109.59  3.000
 XG1  H12  CAP  CAQ  109.66  3.000
 XG1  H13  CAP  CAO  109.47  3.000
 XG1  H12  CAP  CAO  109.47  3.000
 XG1  CAQ  CAP  CAO  112.27  3.000
 XG1  H16  CAQ  H15  107.55  3.000
 XG1  H16  CAQ  H14  107.69  3.000
 XG1  H15  CAQ  H14  107.69  3.000
 XG1  H16  CAQ  CAP  111.21  3.000
 XG1  H15  CAQ  CAP  111.15  3.000
 XG1  H14  CAQ  CAP  111.38  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
 XG1  CONST_01  CAC  CAA  NAI  CAG   180.00   0.0  0
 XG1  CONST_02  CAB  CAA  NAI  CAG     0.00   0.0  0
 XG1  CONST_03  NAL  NAK  CAH  CAG   180.00   0.0  0
 XG1  CONST_04  CAB  CAJ  CAH  CAG     0.00   0.0  0
 XG1  CONST_05  CAM  CAJ  CAH  CAG   180.00   0.0  0
 XG1  CONST_06  NAK  CAH  CAG  NAI   180.00   0.0  0
 XG1  CONST_07  CAJ  CAH  CAG  NAI     0.00   0.0  0
 XG1  CONST_08  CAE  CAC  CAA  NAI   180.00   0.0  0
 XG1  CONST_09  CAJ  CAB  CAA  NAI     0.00   0.0  0
 XG1  CONST_10  CAD  CAB  CAA  NAI   180.00   0.0  0
 XG1  CONST_11  CAH  CAG  NAI  CAA     0.00   0.0  0
 XG1  CONST_12  CAF  CAE  CAC  CAA     0.00   0.0  0
 XG1  CONST_13  CAH  CAJ  CAB  CAA     0.00   0.0  0
 XG1  CONST_14  CAM  CAJ  CAB  CAA   180.00   0.0  0
 XG1  CONST_15  CAF  CAD  CAB  CAA     0.00   0.0  0
 XG1  CONST_16  CAJ  CAB  CAA  CAC   180.00   0.0  0
 XG1  CONST_17  CAD  CAB  CAA  CAC     0.00   0.0  0
 XG1  CONST_18  CAD  CAF  CAE  CAC     0.00   0.0  0
 XG1  CONST_19  CAB  CAA  CAC  CAE     0.00   0.0  0
 XG1  CONST_20  CAB  CAD  CAF  CAE     0.00   0.0  0
 XG1  CONST_21  CAJ  CAB  CAD  CAF   180.00   0.0  0
 XG1  CONST_22  CAH  CAJ  CAB  CAD   180.00   0.0  0
 XG1  CONST_23  CAM  CAJ  CAB  CAD     0.00   0.0  0
 XG1  CONST_24  NAK  CAH  CAJ  CAB   180.00   0.0  0
 XG1  CONST_25  NAL  CAM  CAJ  CAB   180.00   0.0  0
 XG1  CONST_26  NAL  NAK  CAH  CAJ     0.00   0.0  0
 XG1  CONST_27  NAK  NAL  CAM  CAJ     0.00   0.0  0
 XG1  CONST_28  NAK  CAH  CAJ  CAM     0.00   0.0  0
 XG1  CONST_29  CAH  NAK  NAL  CAM     0.00   0.0  0
 XG1  CONST_30  NAL  CAM  CAJ  CAH     0.00   0.0  0
 XG1  CONST_31  CAA  NAI  CAG  NAR   180.00   0.0  0
 XG1  CONST_32  NAK  CAH  CAG  NAR     0.00   0.0  0
 XG1  CONST_33  CAJ  CAH  CAG  NAR   180.00   0.0  0
 XG1  CONST_34  CAN  NAL  CAM  CAJ   180.00   0.0  0
 XG1  CONST_35  CAN  NAL  NAK  CAH   180.00   0.0  0
 XG1  CONST_36  H3   CAC  CAA  NAI     0.00   0.0  0
 XG1  CONST_37  H4   CAE  CAC  CAA   180.00   0.0  0
 XG1  CONST_38  H6   CAD  CAB  CAA   180.00   0.0  0
 XG1  CONST_39  H5   CAF  CAE  CAC   180.00   0.0  0
 XG1  CONST_40  H7   CAM  CAJ  CAB     0.00   0.0  0
 XG1  CONST_41  H1   NAR  CAG  NAI     0.00   0.0  0
 XG1  CONST_42  H2   NAR  CAG  NAI   180.00   0.0  0
 XG1  Var_01    CAO  CAN  NAL  CAM   104.15  30.0  2
 XG1  Var_02    CAP  CAO  CAN  NAL  -179.35  30.0  1
 XG1  Var_03    CAQ  CAP  CAO  CAN   179.70  30.0  1
 XG1  Var_04    H14  CAQ  CAP  CAO  -179.30  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
 XG1  plan-1  NAR  0.020
 XG1  plan-1  CAG  0.020
 XG1  plan-1  NAI  0.020
 XG1  plan-1  CAA  0.020
 XG1  plan-1  CAC  0.020
 XG1  plan-1  CAE  0.020
 XG1  plan-1  CAF  0.020
 XG1  plan-1  CAD  0.020
 XG1  plan-1  CAB  0.020
 XG1  plan-1  CAJ  0.020
 XG1  plan-1  CAM  0.020
 XG1  plan-1  CAH  0.020
 XG1  plan-1  NAK  0.020
 XG1  plan-1  NAL  0.020
 XG1  plan-1  CAN  0.020
 XG1  plan-1  H3   0.020
 XG1  plan-1  H4   0.020
 XG1  plan-1  H5   0.020
 XG1  plan-1  H6   0.020
 XG1  plan-1  H7   0.020
 XG1  plan-2  NAR  0.020
 XG1  plan-2  CAG  0.020
 XG1  plan-2  H1   0.020
 XG1  plan-2  H2   0.020

