# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 12:47:10 2020
#   Inital geometry file: a 81 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N(C[C@@H]2CO2)C(=O)c3cccc4cccc1c34
#
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
 ATV  ATV  'None                     '  ligand  30  19  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ATV
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
 ATV  OAA   O  O     0  -0.434   1.0232   2.4645  -0.4393
 ATV  OAB   O  O     0  -0.425   1.4116  -2.0375  -0.6473
 ATV  CAC   C  CR16  0  -0.249  -3.1189   2.2273   0.3104
 ATV  CAD   C  CR16  0  -0.248  -2.6873  -2.5848   0.1346
 ATV  CAE   C  CR16  0  -0.301  -3.6959   0.9867   0.3932
 ATV  CAF   C  CR16  0  -0.301  -3.4749  -1.4761   0.3036
 ATV  CAG   C  CR16  0  -0.290  -1.7444   2.3541   0.0550
 ATV  CAH   C  CR16  0  -0.290  -1.3142  -2.4467  -0.1223
 ATV  CAI   C  CH2   0  -0.245   4.7360   0.0253   0.6620
 ATV  CAJ   C  CH2   0  -0.364   2.6506   0.3720  -0.8024
 ATV  OAK   O  O2    0  -0.474   3.5962  -0.5047   1.3200
 ATV  CAL   C  CR6   0   0.568   0.4794   1.3807  -0.3778
 ATV  CAM   C  CR6   0   0.571   0.6999  -1.0705  -0.4798
 ATV  CAN   C  CR66  0   0.118  -2.9191  -0.1805   0.2248
 ATV  CAO   C  CR66  0  -0.139  -0.9613   1.2359  -0.1158
 ATV  CAP   C  CR66  0  -0.150  -0.7421  -1.1981  -0.2066
 ATV  CAQ   C  C     0   0.298  -1.5354  -0.0475  -0.0333
 ATV  CAR   C  CH1   0  -0.002   3.4152   0.6122   0.4697
 ATV  NAS   N  NR6   0  -0.616   1.2161   0.2182  -0.5541
 ATV  HAC   H  HCR6  0   0.275  -3.7198   3.1164   0.4422
 ATV  HAD   H  HCR6  0   0.275  -3.1191  -3.5740   0.1979
 ATV  HAE   H  HCR6  0   0.276  -4.7567   0.8890   0.5879
 ATV  HAF   H  HCR6  0   0.276  -4.5349  -1.5833   0.4974
 ATV  HAG   H  HCR6  0   0.275  -1.3031   3.3396  -0.0082
 ATV  HAH   H  HCR6  0   0.276  -0.7061  -3.3311  -0.2563
 ATV  HAIA  H  HCH2  0   0.242   5.1646  -0.5981  -0.1187
 ATV  HAJ   H  HCH2  0   0.281   2.8021   1.2059  -1.4854
 ATV  HAJA  H  HCH2  0   0.284   3.0063  -0.5267  -1.2992
 ATV  HAR   H  HCH1  0   0.268   3.1864   1.5418   0.9872
 ATV  HAI   H  HCH2  0   0.245   5.4604   0.5315   1.2933

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
 ATV  OAA  CAL   double    1.214  0.020  1.214
 ATV  OAB  CAM   double    1.212  0.020  1.212
 ATV  CAC  CAE   aromatic  1.371  0.020  1.371
 ATV  CAC  CAG   aromatic  1.404  0.020  1.404
 ATV  CAD  CAF   aromatic  1.371  0.020  1.371
 ATV  CAD  CAH   aromatic  1.404  0.020  1.404
 ATV  CAE  CAN   aromatic  1.412  0.020  1.412
 ATV  CAF  CAN   aromatic  1.412  0.020  1.412
 ATV  CAG  CAO   aromatic  1.376  0.020  1.376
 ATV  CAH  CAP   aromatic  1.376  0.020  1.376
 ATV  CAI  OAK   single    1.419  0.020  1.419
 ATV  CAI  CAR   single    1.458  0.020  1.458
 ATV  CAJ  CAR   single    1.504  0.020  1.504
 ATV  CAJ  NAS   single    1.464  0.020  1.464
 ATV  OAK  CAR   single    1.415  0.020  1.415
 ATV  CAL  CAO   single    1.471  0.020  1.471
 ATV  CAL  NAS   single    1.388  0.020  1.388
 ATV  CAM  CAP   single    1.473  0.020  1.473
 ATV  CAM  NAS   single    1.390  0.020  1.390
 ATV  CAN  CAQ   aromatic  1.414  0.020  1.414
 ATV  CAO  CAQ   aromatic  1.408  0.020  1.408
 ATV  CAP  CAQ   aromatic  1.408  0.020  1.408
 ATV  CAC  HAC   single    0.930  0.020  1.080
 ATV  CAD  HAD   single    0.930  0.020  1.080
 ATV  CAE  HAE   single    0.930  0.020  1.080
 ATV  CAF  HAF   single    0.930  0.020  1.080
 ATV  CAG  HAG   single    0.930  0.020  1.080
 ATV  CAH  HAH   single    0.930  0.020  1.080
 ATV  CAI  HAI   single    0.970  0.020  1.090
 ATV  CAI  HAIA  single    0.970  0.020  1.090
 ATV  CAJ  HAJ   single    0.970  0.020  1.090
 ATV  CAJ  HAJA  single    0.970  0.020  1.090
 ATV  CAR  HAR   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
 ATV  HAC   CAC  CAG  119.48  3.000
 ATV  HAC   CAC  CAE  120.20  3.000
 ATV  CAG   CAC  CAE  120.33  3.000
 ATV  HAD   CAD  CAH  119.43  3.000
 ATV  HAD   CAD  CAF  120.23  3.000
 ATV  CAH   CAD  CAF  120.34  3.000
 ATV  HAE   CAE  CAN  119.06  3.000
 ATV  HAE   CAE  CAC  120.32  3.000
 ATV  CAN   CAE  CAC  120.62  3.000
 ATV  HAF   CAF  CAN  119.09  3.000
 ATV  HAF   CAF  CAD  120.30  3.000
 ATV  CAN   CAF  CAD  120.61  3.000
 ATV  HAG   CAG  CAO  120.07  3.000
 ATV  HAG   CAG  CAC  119.50  3.000
 ATV  CAO   CAG  CAC  120.43  3.000
 ATV  HAH   CAH  CAP  120.04  3.000
 ATV  HAH   CAH  CAD  119.49  3.000
 ATV  CAP   CAH  CAD  120.47  3.000
 ATV  HAIA  CAI  HAI  114.94  3.000
 ATV  HAIA  CAI  CAR  119.55  3.000
 ATV  HAI   CAI  CAR  119.55  3.000
 ATV  HAIA  CAI  OAK  115.83  3.000
 ATV  HAI   CAI  OAK  116.13  3.000
 ATV  CAR   CAI  OAK   58.92  3.000
 ATV  HAJA  CAJ  HAJ  107.52  3.000
 ATV  HAJA  CAJ  NAS  108.14  3.000
 ATV  HAJ   CAJ  NAS  108.87  3.000
 ATV  HAJA  CAJ  CAR  110.64  3.000
 ATV  HAJ   CAJ  CAR  109.74  3.000
 ATV  NAS   CAJ  CAR  111.81  3.000
 ATV  CAR   OAK  CAI   61.93  3.000
 ATV  NAS   CAL  CAO  117.39  3.000
 ATV  NAS   CAL  OAA  120.24  3.000
 ATV  CAO   CAL  OAA  122.37  3.000
 ATV  NAS   CAM  CAP  116.98  3.000
 ATV  NAS   CAM  OAB  120.93  3.000
 ATV  CAP   CAM  OAB  122.09  3.000
 ATV  CAQ   CAN  CAF  118.80  3.000
 ATV  CAQ   CAN  CAE  118.84  3.000
 ATV  CAF   CAN  CAE  122.36  3.000
 ATV  CAQ   CAO  CAL  119.95  3.000
 ATV  CAQ   CAO  CAG  120.09  3.000
 ATV  CAL   CAO  CAG  119.96  3.000
 ATV  CAQ   CAP  CAM  120.22  3.000
 ATV  CAQ   CAP  CAH  119.98  3.000
 ATV  CAM   CAP  CAH  119.80  3.000
 ATV  CAP   CAQ  CAO  120.51  3.000
 ATV  CAP   CAQ  CAN  119.79  3.000
 ATV  CAO   CAQ  CAN  119.69  3.000
 ATV  HAR   CAR  OAK  114.54  3.000
 ATV  HAR   CAR  CAJ  115.59  3.000
 ATV  OAK   CAR  CAJ  116.57  3.000
 ATV  HAR   CAR  CAI  118.13  3.000
 ATV  OAK   CAR  CAI   59.15  3.000
 ATV  CAJ   CAR  CAI  120.53  3.000
 ATV  CAM   NAS  CAL  124.94  3.000
 ATV  CAM   NAS  CAJ  118.05  3.000
 ATV  CAL   NAS  CAJ  116.99  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
 ATV  CONST_01  CAF  CAN  CAE  CAC  180.00   0.0  0
 ATV  CONST_02  CAQ  CAN  CAE  CAC    0.00   0.0  0
 ATV  CONST_03  CAQ  CAO  CAG  CAC    0.00   0.0  0
 ATV  CONST_04  CAE  CAN  CAF  CAD  180.00   0.0  0
 ATV  CONST_05  CAQ  CAN  CAF  CAD    0.00   0.0  0
 ATV  CONST_06  CAQ  CAP  CAH  CAD    0.00   0.0  0
 ATV  CONST_07  CAO  CAG  CAC  CAE    0.00   0.0  0
 ATV  CONST_08  CAO  CAQ  CAN  CAE    0.00   0.0  0
 ATV  CONST_09  CAP  CAQ  CAN  CAE  180.00   0.0  0
 ATV  CONST_10  CAP  CAH  CAD  CAF    0.00   0.0  0
 ATV  CONST_11  CAO  CAQ  CAN  CAF  180.00   0.0  0
 ATV  CONST_12  CAP  CAQ  CAN  CAF    0.00   0.0  0
 ATV  CONST_13  CAN  CAE  CAC  CAG    0.00   0.0  0
 ATV  CONST_14  CAN  CAQ  CAO  CAG    0.00   0.0  0
 ATV  CONST_15  CAP  CAQ  CAO  CAG  180.00   0.0  0
 ATV  CONST_16  CAN  CAF  CAD  CAH    0.00   0.0  0
 ATV  CONST_17  CAN  CAQ  CAP  CAH    0.00   0.0  0
 ATV  CONST_18  CAO  CAQ  CAP  CAH  180.00   0.0  0
 ATV  CONST_19  CAO  CAL  NAS  CAM    0.00   0.0  0
 ATV  CONST_20  CAM  NAS  CAL  OAA  180.00   0.0  0
 ATV  CONST_21  CAO  CAL  NAS  CAJ  180.00   0.0  0
 ATV  CONST_22  HAG  CAG  CAC  CAE  180.00   0.0  0
 ATV  CONST_23  HAF  CAF  CAN  CAE    0.00   0.0  0
 ATV  CONST_24  HAH  CAH  CAD  CAF  180.00   0.0  0
 ATV  CONST_25  HAE  CAE  CAN  CAF    0.00   0.0  0
 ATV  CONST_26  HAC  CAC  CAE  CAN  180.00   0.0  0
 ATV  CONST_27  HAD  CAD  CAF  CAN  180.00   0.0  0
 ATV  CONST_28  CAJ  NAS  CAL  OAA    0.00   0.0  0
 ATV  Var_01    CAJ  CAR  OAK  CAI  111.28  30.0  1
 ATV  Var_02    NAS  CAJ  CAR  CAI  142.47  30.0  2
 ATV  Var_03    CAR  CAJ  NAS  CAL   80.26  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 ATV  chir_01  CAR  CAI  CAJ  OAK  both

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
 ATV  plan-1  OAA  0.020
 ATV  plan-1  OAB  0.020
 ATV  plan-1  CAC  0.020
 ATV  plan-1  CAD  0.020
 ATV  plan-1  CAE  0.020
 ATV  plan-1  CAF  0.020
 ATV  plan-1  CAG  0.020
 ATV  plan-1  CAH  0.020
 ATV  plan-1  CAJ  0.020
 ATV  plan-1  CAL  0.020
 ATV  plan-1  CAM  0.020
 ATV  plan-1  CAN  0.020
 ATV  plan-1  CAO  0.020
 ATV  plan-1  CAP  0.020
 ATV  plan-1  CAQ  0.020
 ATV  plan-1  NAS  0.020
 ATV  plan-1  HAC  0.020
 ATV  plan-1  HAD  0.020
 ATV  plan-1  HAE  0.020
 ATV  plan-1  HAF  0.020
 ATV  plan-1  HAG  0.020
 ATV  plan-1  HAH  0.020

