# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 19:09:44 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FCCOc1cccc(NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2)c1
#
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
 RXD  RXD  N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide  ligand  49  31  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RXD
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
 RXD  FAN   F  F     0  -0.379   9.6581  -2.9898  -0.7271
 RXD  CAN   C  CH2   0  -0.034   9.9575  -2.2258   0.3964
 RXD  CAO   C  CH2   0  -0.239   9.3357  -0.8638   0.2884
 RXD  OAU   O  O2    0  -0.477   7.9301  -1.0102   0.3400
 RXD  CAZ   C  CR6   0   0.408   7.1551   0.0850   0.2165
 RXD  CAI   C  CR16  0  -0.398   7.6412   1.3835   0.0864
 RXD  CAG   C  CR16  0  -0.230   6.7279   2.4223  -0.0334
 RXD  CAH   C  CR16  0  -0.341   5.3583   2.2148  -0.0263
 RXD  CAL   C  CR16  0  -0.462   5.7829  -0.1446   0.2273
 RXD  CAX   C  CR6   0   0.397   4.8789   0.9080   0.1071
 RXD  NAR   N  NH1   0  -0.755   3.5257   0.5621   0.1288
 RXD  CAV   C  C     0   0.569   2.4240   1.3491   0.0072
 RXD  OAA   O  O     0  -0.464   2.4598   2.5566  -0.1375
 RXD  CAP   C  CH2   0  -0.597   1.1320   0.5608   0.0683
 RXD  CAQ   C  CH2   0  -0.596  -0.0942   1.4401  -0.0713
 RXD  CAW   C  C     0   0.579  -1.3743   0.6360  -0.0791
 RXD  OAB   O  O     0  -0.450  -1.4036  -0.5748  -0.1628
 RXD  NAS   N  NH1   0  -0.758  -2.4970   1.4123   0.0002
 RXD  CAY   C  CR6   0   0.421  -3.8277   1.0296  -0.0232
 RXD  CAJ   C  CR16  0  -0.325  -4.7832   2.0538   0.0391
 RXD  CAK   C  CR16  0  -0.257  -6.1320   1.7736   0.0256
 RXD  CBD   C  CR66  0  -0.121  -6.5740   0.4577  -0.0501
 RXD  CBE   C  CR66  0   0.114  -5.6274  -0.5642  -0.1131
 RXD  CBC   C  CR6   0   0.201  -6.0738  -1.9619  -0.1923
 RXD  OAE   O  O     0  -0.329  -5.3340  -2.9084  -0.2562
 RXD  CAM   C  CR16  0  -0.343  -4.2658  -0.2920  -0.1012
 RXD  CBB   C  CR6   0   0.561  -8.0221   0.1829  -0.0601
 RXD  OAD   O  O     0  -0.402  -8.8631   1.0513  -0.0135
 RXD  NAT   N  NR16  0  -0.731  -8.4012  -1.1443  -0.1261
 RXD  CBA   C  CR6   0   0.493  -7.5836  -2.2340  -0.1919
 RXD  OAC   O  O     0  -0.387  -7.9981  -3.3626  -0.2485
 RXD  HAN   H  HCH2  0   0.221   9.5983  -2.7572   1.2791
 RXD  HANA  H  HCH2  0   0.223  11.0405  -2.1184   0.4665
 RXD  HAO   H  HCH2  0   0.238   9.7034  -0.2566   1.1231
 RXD  HAOA  H  HCH2  0   0.242   9.6481  -0.3766  -0.6419
 RXD  HAI   H  HCR6  0   0.279   8.7001   1.6003   0.0775
 RXD  HAG   H  HCR6  0   0.261   7.0998   3.4337  -0.1363
 RXD  HAH   H  HCR6  0   0.277   4.6878   3.0515  -0.1214
 RXD  HAL   H  HCR6  0   0.274   5.4228  -1.1624   0.3305
 RXD  HNAR  H  HNH1  0   0.419   3.3477  -0.4251   0.2413
 RXD  HAP   H  HCH2  0   0.287   1.1530  -0.1982  -0.7180
 RXD  HAPA  H  HCH2  0   0.288   1.1064   0.0111   1.0136
 RXD  HAQ   H  HCH2  0   0.285  -0.1400   2.1788   0.7324
 RXD  HAQA  H  HCH2  0   0.295  -0.0564   2.0124  -1.0032
 RXD  HNAS  H  HNH1  0   0.427  -2.3424   2.4077   0.0728
 RXD  HAJ   H  HCR6  0   0.295  -4.4581   3.0851   0.0984
 RXD  HAK   H  HCR6  0   0.285  -6.8430   2.5863   0.0741
 RXD  HAM   H  HCR6  0   0.303  -3.5636  -1.1071  -0.1481
 RXD  HNAT  H  HNR6  0   0.432  -9.4005  -1.3223  -0.1281

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
 RXD  FAN  CAN   single    1.391  0.020  1.391
 RXD  CAN  CAO   single    1.501  0.020  1.501
 RXD  CAO  OAU   single    1.414  0.020  1.414
 RXD  OAU  CAZ   single    1.347  0.020  1.347
 RXD  CAZ  CAI   aromatic  1.393  0.020  1.393
 RXD  CAZ  CAL   aromatic  1.391  0.020  1.391
 RXD  CAI  CAG   aromatic  1.388  0.020  1.388
 RXD  CAG  CAH   aromatic  1.385  0.020  1.385
 RXD  CAH  CAX   aromatic  1.398  0.020  1.398
 RXD  CAL  CAX   aromatic  1.393  0.020  1.393
 RXD  CAX  NAR   single    1.397  0.020  1.397
 RXD  NAR  CAV   single    1.359  0.020  1.359
 RXD  CAV  OAA   double    1.217  0.020  1.217
 RXD  CAV  CAP   single    1.515  0.020  1.515
 RXD  CAP  CAQ   single    1.515  0.020  1.515
 RXD  CAQ  CAW   single    1.512  0.020  1.512
 RXD  CAW  OAB   double    1.214  0.020  1.214
 RXD  CAW  NAS   single    1.367  0.020  1.367
 RXD  NAS  CAY   single    1.385  0.020  1.385
 RXD  CAY  CAJ   aromatic  1.402  0.020  1.402
 RXD  CAY  CAM   aromatic  1.395  0.020  1.395
 RXD  CAJ  CAK   aromatic  1.378  0.020  1.378
 RXD  CAK  CBD   aromatic  1.390  0.020  1.390
 RXD  CBD  CBE   aromatic  1.394  0.020  1.394
 RXD  CBD  CBB   single    1.474  0.020  1.474
 RXD  CBE  CBC   single    1.469  0.020  1.469
 RXD  CBE  CAM   aromatic  1.389  0.020  1.389
 RXD  CBC  OAE   double    1.203  0.020  1.203
 RXD  CBC  CBA   single    1.534  0.020  1.534
 RXD  CBB  OAD   double    1.210  0.020  1.210
 RXD  CBB  NAT   single    1.382  0.020  1.382
 RXD  NAT  CBA   single    1.364  0.020  1.364
 RXD  CBA  OAC   double    1.204  0.020  1.204
 RXD  CAN  HAN   single    0.970  0.020  1.090
 RXD  CAN  HANA  single    0.970  0.020  1.090
 RXD  CAO  HAO   single    0.970  0.020  1.090
 RXD  CAO  HAOA  single    0.970  0.020  1.090
 RXD  CAI  HAI   single    0.930  0.020  1.080
 RXD  CAG  HAG   single    0.930  0.020  1.080
 RXD  CAH  HAH   single    0.930  0.020  1.080
 RXD  CAL  HAL   single    0.930  0.020  1.080
 RXD  NAR  HNAR  single    0.860  0.020  1.020
 RXD  CAP  HAP   single    0.970  0.020  1.090
 RXD  CAP  HAPA  single    0.970  0.020  1.090
 RXD  CAQ  HAQ   single    0.970  0.020  1.090
 RXD  CAQ  HAQA  single    0.970  0.020  1.090
 RXD  NAS  HNAS  single    0.860  0.020  1.020
 RXD  CAJ  HAJ   single    0.930  0.020  1.080
 RXD  CAK  HAK   single    0.930  0.020  1.080
 RXD  CAM  HAM   single    0.930  0.020  1.080
 RXD  NAT  HNAT  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
 RXD  HANA  CAN  HAN  108.83  3.000
 RXD  HANA  CAN  CAO  109.06  3.000
 RXD  HAN   CAN  CAO  111.33  3.000
 RXD  HANA  CAN  FAN  108.65  3.000
 RXD  HAN   CAN  FAN  108.36  3.000
 RXD  CAO   CAN  FAN  110.55  3.000
 RXD  HAOA  CAO  HAO  107.74  3.000
 RXD  HAOA  CAO  OAU  111.12  3.000
 RXD  HAO   CAO  OAU  111.29  3.000
 RXD  HAOA  CAO  CAN  110.27  3.000
 RXD  HAO   CAO  CAN  108.00  3.000
 RXD  OAU   CAO  CAN  108.37  3.000
 RXD  CAZ   OAU  CAO  118.97  3.000
 RXD  CAL   CAZ  CAI  119.92  3.000
 RXD  CAL   CAZ  OAU  115.63  3.000
 RXD  CAI   CAZ  OAU  124.45  3.000
 RXD  HAI   CAI  CAG  119.58  3.000
 RXD  HAI   CAI  CAZ  121.99  3.000
 RXD  CAG   CAI  CAZ  118.43  3.000
 RXD  HAG   CAG  CAH  118.69  3.000
 RXD  HAG   CAG  CAI  118.77  3.000
 RXD  CAH   CAG  CAI  122.54  3.000
 RXD  HAH   CAH  CAX  121.42  3.000
 RXD  HAH   CAH  CAG  119.93  3.000
 RXD  CAX   CAH  CAG  118.65  3.000
 RXD  HAL   CAL  CAX  120.13  3.000
 RXD  HAL   CAL  CAZ  118.88  3.000
 RXD  CAX   CAL  CAZ  120.98  3.000
 RXD  NAR   CAX  CAL  116.13  3.000
 RXD  NAR   CAX  CAH  124.40  3.000
 RXD  CAL   CAX  CAH  119.48  3.000
 RXD  HNAR  NAR  CAV  115.67  3.000
 RXD  HNAR  NAR  CAX  114.50  3.000
 RXD  CAV   NAR  CAX  129.82  3.000
 RXD  CAP   CAV  OAA  123.12  3.000
 RXD  CAP   CAV  NAR  112.73  3.000
 RXD  OAA   CAV  NAR  124.15  3.000
 RXD  HAPA  CAP  HAP  105.86  3.000
 RXD  HAPA  CAP  CAQ  110.63  3.000
 RXD  HAP   CAP  CAQ  110.62  3.000
 RXD  HAPA  CAP  CAV  108.44  3.000
 RXD  HAP   CAP  CAV  108.42  3.000
 RXD  CAQ   CAP  CAV  112.61  3.000
 RXD  HAQA  CAQ  HAQ  105.92  3.000
 RXD  HAQA  CAQ  CAW  107.64  3.000
 RXD  HAQ   CAQ  CAW  109.14  3.000
 RXD  HAQA  CAQ  CAP  110.73  3.000
 RXD  HAQ   CAQ  CAP  111.01  3.000
 RXD  CAW   CAQ  CAP  112.15  3.000
 RXD  NAS   CAW  OAB  123.40  3.000
 RXD  NAS   CAW  CAQ  113.14  3.000
 RXD  OAB   CAW  CAQ  123.45  3.000
 RXD  HNAS  NAS  CAY  114.88  3.000
 RXD  HNAS  NAS  CAW  115.98  3.000
 RXD  CAY   NAS  CAW  129.13  3.000
 RXD  CAM   CAY  CAJ  118.73  3.000
 RXD  CAM   CAY  NAS  124.38  3.000
 RXD  CAJ   CAY  NAS  116.89  3.000
 RXD  HAJ   CAJ  CAK  119.22  3.000
 RXD  HAJ   CAJ  CAY  119.57  3.000
 RXD  CAK   CAJ  CAY  121.21  3.000
 RXD  HAK   CAK  CBD  120.33  3.000
 RXD  HAK   CAK  CAJ  119.39  3.000
 RXD  CBD   CAK  CAJ  120.29  3.000
 RXD  CBB   CBD  CBE  122.01  3.000
 RXD  CBB   CBD  CAK  119.29  3.000
 RXD  CBE   CBD  CAK  118.70  3.000
 RXD  CAM   CBE  CBC  119.00  3.000
 RXD  CAM   CBE  CBD  121.45  3.000
 RXD  CBC   CBE  CBD  119.55  3.000
 RXD  CBA   CBC  OAE  117.76  3.000
 RXD  CBA   CBC  CBE  117.89  3.000
 RXD  OAE   CBC  CBE  124.36  3.000
 RXD  HAM   CAM  CBE  119.38  3.000
 RXD  HAM   CAM  CAY  120.99  3.000
 RXD  CBE   CAM  CAY  119.62  3.000
 RXD  NAT   CBB  OAD  120.03  3.000
 RXD  NAT   CBB  CBD  116.67  3.000
 RXD  OAD   CBB  CBD  123.30  3.000
 RXD  HNAT  NAT  CBA  116.75  3.000
 RXD  HNAT  NAT  CBB  116.01  3.000
 RXD  CBA   NAT  CBB  127.24  3.000
 RXD  OAC   CBA  NAT  123.02  3.000
 RXD  OAC   CBA  CBC  120.35  3.000
 RXD  NAT   CBA  CBC  116.63  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
 RXD  CONST_01  CAH   CAG  CAI  CAZ     0.00   0.0  0
 RXD  CONST_02  CAH   CAX  CAL  CAZ     0.00   0.0  0
 RXD  CONST_03  CAX   CAL  CAZ  CAI     0.00   0.0  0
 RXD  CONST_04  CAX   CAH  CAG  CAI     0.00   0.0  0
 RXD  CONST_05  CAL   CAZ  CAI  CAG     0.00   0.0  0
 RXD  CONST_06  CAL   CAX  CAH  CAG     0.00   0.0  0
 RXD  CONST_07  CBD   CAK  CAJ  CAY     0.00   0.0  0
 RXD  CONST_08  CBD   CBE  CAM  CAY     0.00   0.0  0
 RXD  CONST_09  CBE   CAM  CAY  CAJ     0.00   0.0  0
 RXD  CONST_10  CBE   CBD  CAK  CAJ     0.00   0.0  0
 RXD  CONST_11  CAM   CAY  CAJ  CAK     0.00   0.0  0
 RXD  CONST_12  CAM   CBE  CBD  CAK     0.00   0.0  0
 RXD  CONST_13  CBA   NAT  CBB  CBD     0.00   0.0  0
 RXD  CONST_14  CAG   CAI  CAZ  OAU   180.00   0.0  0
 RXD  CONST_15  CAX   CAL  CAZ  OAU   180.00   0.0  0
 RXD  CONST_16  NAR   CAX  CAL  CAZ   180.00   0.0  0
 RXD  CONST_17  NAR   CAX  CAH  CAG   180.00   0.0  0
 RXD  CONST_18  CAK   CAJ  CAY  NAS   180.00   0.0  0
 RXD  CONST_19  CBE   CAM  CAY  NAS   180.00   0.0  0
 RXD  CONST_20  CBA   NAT  CBB  OAD   180.00   0.0  0
 RXD  CONST_21  HAG   CAG  CAI  CAZ   180.00   0.0  0
 RXD  CONST_22  HAL   CAL  CAZ  CAI   180.00   0.0  0
 RXD  CONST_23  HAH   CAH  CAG  CAI   180.00   0.0  0
 RXD  CONST_24  HAI   CAI  CAG  CAH   180.00   0.0  0
 RXD  CONST_25  HAK   CAK  CAJ  CAY   180.00   0.0  0
 RXD  CONST_26  HAM   CAM  CAY  CAJ   180.00   0.0  0
 RXD  CONST_27  HAJ   CAJ  CAK  CBD   180.00   0.0  0
 RXD  CONST_28  HNAT  NAT  CBB  CBD   180.00   0.0  0
 RXD  CONST_29  CAV   NAR  CAX  CAH     0.00   0.0  0
 RXD  CONST_30  CAV   NAR  CAX  CAL   180.00   0.0  0
 RXD  CONST_31  CAJ   CAY  NAS  CAW   180.00   0.0  0
 RXD  CONST_32  CAM   CAY  NAS  CAW     0.00   0.0  0
 RXD  CONST_33  HNAR  NAR  CAX  CAH   180.00   0.0  0
 RXD  CONST_34  HNAS  NAS  CAY  CAJ     0.00   0.0  0
 RXD  CONST_35  OAA   CAV  NAR  CAX     0.00   0.0  0
 RXD  CONST_36  CAP   CAV  NAR  CAX   180.00   0.0  0
 RXD  CONST_37  CAY   NAS  CAW  CAQ   180.00   0.0  0
 RXD  CONST_38  CAY   NAS  CAW  OAB     0.00   0.0  0
 RXD  Var_01    CAI   CAZ  OAU  CAO    -2.42  30.0  2
 RXD  Var_02    HAO   CAO  OAU  CAZ    63.52  30.0  1
 RXD  Var_03    OAU   CAO  CAN  FAN    66.67  30.0  3
 RXD  Var_04    CAQ   CAP  CAV  NAR  -179.84  30.0  3
 RXD  Var_05    CAW   CAQ  CAP  CAV   177.11  30.0  3
 RXD  Var_06    OAB   CAW  CAQ  CAP   -10.13  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
 RXD  plan-1  OAU   0.020
 RXD  plan-1  CAZ   0.020
 RXD  plan-1  CAI   0.020
 RXD  plan-1  CAG   0.020
 RXD  plan-1  CAH   0.020
 RXD  plan-1  CAL   0.020
 RXD  plan-1  CAX   0.020
 RXD  plan-1  NAR   0.020
 RXD  plan-1  HAI   0.020
 RXD  plan-1  HAG   0.020
 RXD  plan-1  HAH   0.020
 RXD  plan-1  HAL   0.020
 RXD  plan-2  NAS   0.020
 RXD  plan-2  CAY   0.020
 RXD  plan-2  CAJ   0.020
 RXD  plan-2  CAK   0.020
 RXD  plan-2  CBD   0.020
 RXD  plan-2  CBE   0.020
 RXD  plan-2  CBC   0.020
 RXD  plan-2  OAE   0.020
 RXD  plan-2  CAM   0.020
 RXD  plan-2  CBB   0.020
 RXD  plan-2  OAD   0.020
 RXD  plan-2  NAT   0.020
 RXD  plan-2  CBA   0.020
 RXD  plan-2  OAC   0.020
 RXD  plan-2  HAJ   0.020
 RXD  plan-2  HAK   0.020
 RXD  plan-2  HAM   0.020
 RXD  plan-2  HNAT  0.020
 RXD  plan-3  CAX   0.020
 RXD  plan-3  NAR   0.020
 RXD  plan-3  CAV   0.020
 RXD  plan-3  OAA   0.020
 RXD  plan-3  CAP   0.020
 RXD  plan-3  HNAR  0.020
 RXD  plan-4  CAQ   0.020
 RXD  plan-4  CAW   0.020
 RXD  plan-4  OAB   0.020
 RXD  plan-4  NAS   0.020
 RXD  plan-4  CAY   0.020
 RXD  plan-4  HNAS  0.020

