# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:20:02 2020
#   Inital geometry file: a 97 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1=CC(=O)N=C2NC(=CN12)C(=O)c3ccccc3
#
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
 88X  88X  'None                     '  ligand  33  20  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_88X
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
 88X  CAA   C  CR6   0   0.454  16.3011  -42.8412  -23.5338
 88X  CAB   C  CR16  0  -0.560  17.5199  -43.0925  -24.3063
 88X  CAC   C  CR6   0   0.477  18.1157  -42.1437  -25.0502
 88X  NAD   N  N     0  -0.531  15.7637  -41.5834  -23.5835
 88X  CAE   C  CR56  0   0.728  16.3742  -40.6998  -24.3085
 88X  NAF   N  N     0  -0.585  17.5202  -40.8950  -25.0440
 88X  CAG   C  CR15  0  -0.111  17.8773  -39.7210  -25.6655
 88X  CAH   C  CR5   0   0.214  16.9507  -38.7949  -25.3205
 88X  NAI   N  NR15  0  -0.703  16.0334  -39.4144  -24.4960
 88X  OAJ   O  O     0  -0.501  15.7750  -43.7275  -22.8668
 88X  CAK   C  C     0   0.335  16.7600  -37.4133  -25.7634
 88X  CAL   C  CR6   0  -0.040  17.8741  -36.7351  -26.4643
 88X  OAM   O  O     0  -0.388  15.6890  -36.8691  -25.5750
 88X  CAN   C  CH2   0  -0.533  19.3258  -42.3487  -25.8983
 88X  CAO   C  CH3   0  -0.665  18.9943  -42.4487  -27.3884
 88X  CAP   C  CR16  0  -0.294  19.2025  -36.9127  -26.0792
 88X  CAQ   C  CR16  0  -0.242  20.2135  -36.2225  -26.7325
 88X  CAR   C  CR16  0  -0.243  19.9056  -35.3638  -27.7782
 88X  CAS   C  CR16  0  -0.244  18.5818  -35.1807  -28.1627
 88X  CAT   C  CR16  0  -0.265  17.5680  -35.8514  -27.5003
 88X  HAB   H  HCR6  0   0.278  17.9490  -44.0846  -24.2799
 88X  HAG   H  HCR5  0   0.347  18.7306  -39.6404  -26.3154
 88X  HNAI  H  HNR5  0   0.435  15.2248  -38.9756  -24.0818
 88X  H1AN  H  HCH2  0   0.281  19.8031  -43.2714  -25.5706
 88X  H2AN  H  HCH2  0   0.271  20.0486  -41.5476  -25.7230
 88X  H1AO  H  HCH3  0   0.253  19.9017  -42.6551  -27.9542
 88X  H2AO  H  HCH3  0   0.241  18.2882  -43.2571  -27.5744
 88X  H3AO  H  HCH3  0   0.234  18.5628  -41.5300  -27.7852
 88X  HAP   H  HCR6  0   0.281  19.4517  -37.5574  -25.2465
 88X  HAQ   H  HCR6  0   0.269  21.2404  -36.3519  -26.4184
 88X  HAR   H  HCR6  0   0.270  20.6952  -34.8308  -28.2913
 88X  HAS   H  HCR6  0   0.268  18.3421  -34.5122  -28.9788
 88X  HAT   H  HCR6  0   0.270  16.5386  -35.7066  -27.8010

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
 88X  CAS  CAR   aromatic  1.391  0.020  1.391
 88X  CAS  CAT   aromatic  1.384  0.020  1.384
 88X  CAR  CAQ   aromatic  1.388  0.020  1.388
 88X  CAT  CAL   aromatic  1.396  0.020  1.396
 88X  CAQ  CAP   aromatic  1.387  0.020  1.387
 88X  CAO  CAN   single    1.530  0.020  1.530
 88X  CAL  CAP   aromatic  1.394  0.020  1.394
 88X  CAL  CAK   single    1.481  0.020  1.481
 88X  CAN  CAC   single    1.492  0.020  1.492
 88X  CAK  OAM   double    1.216  0.020  1.216
 88X  CAK  CAH   single    1.463  0.020  1.463
 88X  CAG  CAH   double    1.355  0.020  1.355
 88X  CAG  NAF   single    1.376  0.020  1.376
 88X  CAH  NAI   single    1.380  0.020  1.380
 88X  CAC  NAF   single    1.383  0.020  1.383
 88X  CAC  CAB   double    1.345  0.020  1.345
 88X  NAF  CAE   single    1.376  0.020  1.376
 88X  NAI  CAE   single    1.343  0.020  1.343
 88X  CAB  CAA   single    1.465  0.020  1.465
 88X  CAE  NAD   double    1.296  0.020  1.296
 88X  CAA  NAD   single    1.369  0.020  1.369
 88X  CAA  OAJ   double    1.228  0.020  1.228
 88X  CAB  HAB   single    0.930  0.020  1.080
 88X  CAG  HAG   single    0.930  0.020  1.080
 88X  NAI  HNAI  single    0.860  0.020  1.020
 88X  CAN  H1AN  single    0.970  0.020  1.090
 88X  CAN  H2AN  single    0.970  0.020  1.090
 88X  CAO  H1AO  single    0.970  0.020  1.090
 88X  CAO  H2AO  single    0.970  0.020  1.090
 88X  CAO  H3AO  single    0.970  0.020  1.090
 88X  CAP  HAP   single    0.930  0.020  1.080
 88X  CAQ  HAQ   single    0.930  0.020  1.080
 88X  CAR  HAR   single    0.930  0.020  1.080
 88X  CAS  HAS   single    0.930  0.020  1.080
 88X  CAT  HAT   single    0.930  0.020  1.080

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
 88X  OAJ   CAA  NAD   121.00  3.000
 88X  OAJ   CAA  CAB   121.28  3.000
 88X  NAD   CAA  CAB   117.72  3.000
 88X  HAB   CAB  CAC   119.02  3.000
 88X  HAB   CAB  CAA   118.34  3.000
 88X  CAC   CAB  CAA   122.64  3.000
 88X  CAN   CAC  NAF   118.40  3.000
 88X  NAF   CAC  CAB   116.34  3.000
 88X  CAN   CAC  CAB   125.23  3.000
 88X  CAE   NAD  CAA   117.52  3.000
 88X  NAI   CAE  NAF   105.81  3.000
 88X  NAI   CAE  NAD   127.68  3.000
 88X  NAF   CAE  NAD   126.51  3.000
 88X  CAG   NAF  CAE   109.68  3.000
 88X  CAE   NAF  CAC   119.27  3.000
 88X  CAG   NAF  CAC   131.04  3.000
 88X  HAG   CAG  CAH   130.18  3.000
 88X  HAG   CAG  NAF   122.88  3.000
 88X  CAH   CAG  NAF   106.91  3.000
 88X  CAK   CAH  NAI   121.19  3.000
 88X  NAI   CAH  CAG   107.45  3.000
 88X  CAK   CAH  CAG   131.11  3.000
 88X  HNAI  NAI  CAH   125.64  3.000
 88X  HNAI  NAI  CAE   124.21  3.000
 88X  CAH   NAI  CAE   110.14  3.000
 88X  OAM   CAK  CAL   122.08  3.000
 88X  OAM   CAK  CAH   119.37  3.000
 88X  CAL   CAK  CAH   118.53  3.000
 88X  CAT   CAL  CAP   119.64  3.000
 88X  CAP   CAL  CAK   121.85  3.000
 88X  CAT   CAL  CAK   118.45  3.000
 88X  H2AN  CAN  H1AN  106.43  3.000
 88X  H2AN  CAN  CAO   110.33  3.000
 88X  H1AN  CAN  CAO   109.42  3.000
 88X  H2AN  CAN  CAC   110.15  3.000
 88X  H1AN  CAN  CAC   107.51  3.000
 88X  CAO   CAN  CAC   112.76  3.000
 88X  H3AO  CAO  H2AO  107.86  3.000
 88X  H3AO  CAO  H1AO  107.49  3.000
 88X  H2AO  CAO  H1AO  108.11  3.000
 88X  H3AO  CAO  CAN   112.67  3.000
 88X  H2AO  CAO  CAN   110.81  3.000
 88X  H1AO  CAO  CAN   109.75  3.000
 88X  HAP   CAP  CAQ   119.40  3.000
 88X  HAP   CAP  CAL   120.51  3.000
 88X  CAQ   CAP  CAL   120.05  3.000
 88X  HAQ   CAQ  CAR   120.23  3.000
 88X  HAQ   CAQ  CAP   119.70  3.000
 88X  CAR   CAQ  CAP   120.06  3.000
 88X  HAR   CAR  CAS   119.91  3.000
 88X  HAR   CAR  CAQ   120.02  3.000
 88X  CAS   CAR  CAQ   120.07  3.000
 88X  HAS   CAS  CAT   119.88  3.000
 88X  HAS   CAS  CAR   120.06  3.000
 88X  CAT   CAS  CAR   120.07  3.000
 88X  HAT   CAT  CAS   119.92  3.000
 88X  HAT   CAT  CAL   119.97  3.000
 88X  CAS   CAT  CAL   120.09  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
 88X  CONST_01  CAR   CAS  CAT  CAL     0.00   0.0  0
 88X  CONST_02  CAR   CAQ  CAP  CAL     0.00   0.0  0
 88X  CONST_03  CAS   CAR  CAQ  CAP     0.00   0.0  0
 88X  CONST_04  CAS   CAT  CAL  CAP     0.00   0.0  0
 88X  CONST_05  CAT   CAS  CAR  CAQ     0.00   0.0  0
 88X  CONST_06  CAT   CAL  CAP  CAQ     0.00   0.0  0
 88X  CONST_07  NAF   CAE  NAD  CAA     0.00   0.0  0
 88X  CONST_08  NAI   CAE  NAD  CAA   180.00   0.0  0
 88X  CONST_09  CAH   CAG  NAF  CAC   180.00   0.0  0
 88X  CONST_10  NAI   CAE  NAF  CAC   180.00   0.0  0
 88X  CONST_11  NAD   CAE  NAF  CAC     0.00   0.0  0
 88X  CONST_12  CAG   NAF  CAE  NAD   180.00   0.0  0
 88X  CONST_13  CAH   NAI  CAE  NAD   180.00   0.0  0
 88X  CONST_14  CAH   CAG  NAF  CAE     0.00   0.0  0
 88X  CONST_15  CAG   CAH  NAI  CAE     0.00   0.0  0
 88X  CONST_16  NAI   CAH  CAG  NAF     0.00   0.0  0
 88X  CONST_17  CAH   NAI  CAE  NAF     0.00   0.0  0
 88X  CONST_18  NAI   CAE  NAF  CAG     0.00   0.0  0
 88X  CONST_19  CAS   CAT  CAL  CAK   180.00   0.0  0
 88X  CONST_20  CAQ   CAP  CAL  CAK   180.00   0.0  0
 88X  CONST_21  HAS   CAS  CAT  CAL   180.00   0.0  0
 88X  CONST_22  HAQ   CAQ  CAP  CAL   180.00   0.0  0
 88X  CONST_23  HAR   CAR  CAQ  CAP   180.00   0.0  0
 88X  CONST_24  HAT   CAT  CAL  CAP   180.00   0.0  0
 88X  CONST_25  HAP   CAP  CAQ  CAR   180.00   0.0  0
 88X  CONST_26  HNAI  NAI  CAE  NAD     0.00   0.0  0
 88X  Var_01    CAL   CAK  CAH  CAG   -16.06  30.0  2
 88X  Var_02    CAT   CAL  CAK  CAH   143.82  30.0  2
 88X  Var_03    CAO   CAN  CAC  CAB   103.31  30.0  3
 88X  Var_04    H1AO  CAO  CAN  CAC  -176.73  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
 88X  plan-1  CAK   0.020
 88X  plan-1  CAL   0.020
 88X  plan-1  CAP   0.020
 88X  plan-1  CAQ   0.020
 88X  plan-1  CAR   0.020
 88X  plan-1  CAS   0.020
 88X  plan-1  CAT   0.020
 88X  plan-1  HAP   0.020
 88X  plan-1  HAQ   0.020
 88X  plan-1  HAR   0.020
 88X  plan-1  HAS   0.020
 88X  plan-1  HAT   0.020
 88X  plan-2  CAA   0.020
 88X  plan-2  CAB   0.020
 88X  plan-2  CAC   0.020
 88X  plan-2  NAD   0.020
 88X  plan-2  CAE   0.020
 88X  plan-2  NAF   0.020
 88X  plan-2  CAG   0.020
 88X  plan-2  CAH   0.020
 88X  plan-2  NAI   0.020
 88X  plan-2  OAJ   0.020
 88X  plan-2  CAK   0.020
 88X  plan-2  CAN   0.020
 88X  plan-2  HAB   0.020
 88X  plan-2  HAG   0.020
 88X  plan-2  HNAI  0.020
 88X  plan-3  CAH   0.020
 88X  plan-3  CAK   0.020
 88X  plan-3  CAL   0.020
 88X  plan-3  OAM   0.020

