# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 04:07:10 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 1,1'-ethane-1,2-diylbis(1H-pyrrole-2,5-dione)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C=CC(=O)N1CCN2C(=O)C=CC2=O
#
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
 ME7  ME7  1,1'-ethane-1,2-diylbis(1H-pyrrole-2,5-dione)  ligand  24  16  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ME7
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
 ME7  OAA   O  O     0  -0.397   2.2505   2.2770   0.2030
 ME7  OAB   O  O     0  -0.398   2.1893  -2.2592   0.1105
 ME7  OAD   O  O     0  -0.398  -2.2212  -2.2343  -0.1670
 ME7  CAE   C  CR15  0  -0.308   3.9931   0.6575  -0.2747
 ME7  CAF   C  CR15  0  -0.308   3.9756  -0.6689  -0.3015
 ME7  CAG   C  CR15  0  -0.308  -3.9631   0.7118   0.2761
 ME7  CAH   C  CR15  0  -0.308  -3.9733  -0.6150   0.2769
 ME7  CAI   C  CH2   0  -0.318   0.4507   0.0217   0.6171
 ME7  CAJ   C  CH2   0  -0.318  -0.4338   0.0209  -0.6269
 ME7  CAK   C  CR5   0   0.570   2.6285   1.1405   0.0857
 ME7  CAL   C  CR5   0   0.570   2.5984  -1.1296   0.0395
 ME7  CAM   C  CR5   0   0.570  -2.5882   1.1729  -0.0739
 ME7  CAN   C  CR5   0   0.570  -2.6058  -1.0977  -0.0730
 ME7  NAO   N  NR5   0  -0.580   1.8506   0.0114   0.2683
 ME7  NAP   N  NR5   0  -0.580  -1.8339   0.0315  -0.2782
 ME7  HAE   H  HCR5  0   0.304   4.8155   1.3279  -0.4715
 ME7  HAF   H  HCR5  0   0.304   4.7804  -1.3522  -0.5253
 ME7  HAG   H  HCR5  0   0.304  -4.7711   1.3957   0.4857
 ME7  HAH   H  HCR5  0   0.304  -4.7919  -1.2863   0.4866
 ME7  HAI   H  HCH2  0   0.280   0.2561   0.9056   1.2238
 ME7  HAIA  H  HCH2  0   0.281   0.2430  -0.8501   1.2370
 ME7  HAJ   H  HCH2  0   0.281  -0.2268   0.8946  -1.2442
 ME7  HAJA  H  HCH2  0   0.280  -0.2386  -0.8610  -1.2363
 ME7  OAC   O  O     0  -0.398  -2.1857   2.3030  -0.1689

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
 ME7  OAA  CAK   double  1.203  0.020  1.203
 ME7  OAB  CAL   double  1.204  0.020  1.204
 ME7  OAC  CAM   double  1.203  0.020  1.203
 ME7  CAN  OAD   double  1.204  0.020  1.204
 ME7  CAK  CAE   single  1.492  0.020  1.492
 ME7  CAE  CAF   double  1.327  0.020  1.327
 ME7  CAE  HAE   single  0.930  0.020  1.080
 ME7  CAL  CAF   single  1.492  0.020  1.492
 ME7  CAF  HAF   single  0.930  0.020  1.080
 ME7  CAG  CAH   double  1.327  0.020  1.327
 ME7  CAG  CAM   single  1.492  0.020  1.492
 ME7  CAG  HAG   single  0.930  0.020  1.080
 ME7  CAH  CAN   single  1.492  0.020  1.492
 ME7  CAH  HAH   single  0.930  0.020  1.080
 ME7  CAJ  CAI   single  1.526  0.020  1.526
 ME7  CAI  NAO   single  1.443  0.020  1.443
 ME7  CAI  HAI   single  0.970  0.020  1.090
 ME7  CAI  HAIA  single  0.970  0.020  1.090
 ME7  NAP  CAJ   single  1.443  0.020  1.443
 ME7  CAJ  HAJ   single  0.970  0.020  1.090
 ME7  CAJ  HAJA  single  0.970  0.020  1.090
 ME7  NAO  CAK   single  1.383  0.020  1.383
 ME7  NAO  CAL   single  1.383  0.020  1.383
 ME7  CAM  NAP   single  1.383  0.020  1.383
 ME7  CAN  NAP   single  1.383  0.020  1.383

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
 ME7  HAE   CAE  CAK  122.69  3.000
 ME7  HAE   CAE  CAF  128.86  3.000
 ME7  CAK   CAE  CAF  108.46  3.000
 ME7  HAF   CAF  CAL  122.71  3.000
 ME7  HAF   CAF  CAE  128.85  3.000
 ME7  CAL   CAF  CAE  108.43  3.000
 ME7  HAG   CAG  CAM  122.67  3.000
 ME7  HAG   CAG  CAH  128.89  3.000
 ME7  CAM   CAG  CAH  108.44  3.000
 ME7  HAH   CAH  CAN  122.66  3.000
 ME7  HAH   CAH  CAG  128.90  3.000
 ME7  CAN   CAH  CAG  108.44  3.000
 ME7  HAIA  CAI  HAI  107.35  3.000
 ME7  HAIA  CAI  NAO  108.47  3.000
 ME7  HAI   CAI  NAO  108.28  3.000
 ME7  HAIA  CAI  CAJ  110.66  3.000
 ME7  HAI   CAI  CAJ  110.54  3.000
 ME7  NAO   CAI  CAJ  111.42  3.000
 ME7  HAJA  CAJ  HAJ  107.35  3.000
 ME7  HAJA  CAJ  NAP  108.36  3.000
 ME7  HAJ   CAJ  NAP  108.38  3.000
 ME7  HAJA  CAJ  CAI  110.63  3.000
 ME7  HAJ   CAJ  CAI  110.56  3.000
 ME7  NAP   CAJ  CAI  111.42  3.000
 ME7  NAO   CAK  CAE  106.38  3.000
 ME7  NAO   CAK  OAA  125.54  3.000
 ME7  CAE   CAK  OAA  128.07  3.000
 ME7  NAO   CAL  CAF  106.39  3.000
 ME7  NAO   CAL  OAB  125.50  3.000
 ME7  CAF   CAL  OAB  128.11  3.000
 ME7  NAP   CAM  CAG  106.39  3.000
 ME7  NAP   CAM  OAC  125.50  3.000
 ME7  CAG   CAM  OAC  128.10  3.000
 ME7  NAP   CAN  CAH  106.39  3.000
 ME7  NAP   CAN  OAD  125.52  3.000
 ME7  CAH   CAN  OAD  128.08  3.000
 ME7  CAL   NAO  CAK  110.33  3.000
 ME7  CAL   NAO  CAI  124.78  3.000
 ME7  CAK   NAO  CAI  124.88  3.000
 ME7  CAN   NAP  CAM  110.33  3.000
 ME7  CAN   NAP  CAJ  124.85  3.000
 ME7  CAM   NAP  CAJ  124.81  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
 ME7  CONST_01  CAL  NAO  CAK  CAE     0.00   0.0  0
 ME7  CONST_02  CAN  NAP  CAM  CAG     0.00   0.0  0
 ME7  CONST_03  CAL  NAO  CAK  OAA   180.00   0.0  0
 ME7  CONST_04  CAN  NAP  CAM  OAC   180.00   0.0  0
 ME7  CONST_05  CAI  NAO  CAK  CAE   180.00   0.0  0
 ME7  CONST_06  CAJ  NAP  CAM  CAG   180.00   0.0  0
 ME7  CONST_07  CAI  NAO  CAK  OAA     0.00   0.0  0
 ME7  CONST_08  CAJ  NAP  CAM  OAC     0.00   0.0  0
 ME7  Var_01    CAM  NAP  CAJ  CAI    89.00  30.0  1
 ME7  Var_02    CAK  NAO  CAI  CAJ    90.75  30.0  3
 ME7  Var_03    NAP  CAJ  CAI  NAO  -179.98  30.0  1

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
 ME7  plan-1  OAD  0.020
 ME7  plan-1  CAG  0.020
 ME7  plan-1  CAH  0.020
 ME7  plan-1  CAJ  0.020
 ME7  plan-1  CAM  0.020
 ME7  plan-1  CAN  0.020
 ME7  plan-1  NAP  0.020
 ME7  plan-1  HAG  0.020
 ME7  plan-1  HAH  0.020
 ME7  plan-1  OAC  0.020
 ME7  plan-2  OAA  0.020
 ME7  plan-2  OAB  0.020
 ME7  plan-2  CAE  0.020
 ME7  plan-2  CAF  0.020
 ME7  plan-2  CAI  0.020
 ME7  plan-2  CAK  0.020
 ME7  plan-2  CAL  0.020
 ME7  plan-2  NAO  0.020
 ME7  plan-2  HAE  0.020
 ME7  plan-2  HAF  0.020

