# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 16:26:58 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C=CC(=O)N1c2ccc(cc2)N3C(=O)C=CC3=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
 3F7  3F7  1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione)  ligand  28  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3F7
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
 3F7  OAA  O  O     0  -0.387   3.1735  -0.9933  -2.0352
 3F7  CAO  C  CR5   0   0.560   3.5774  -0.5012  -1.0164
 3F7  CAI  C  CR15  0  -0.308   4.9878  -0.2926  -0.5845
 3F7  CAJ  C  CR15  0  -0.308   4.9861   0.2872   0.6092
 3F7  CAP  C  CR5   0   0.560   3.5742   0.4980   1.0355
 3F7  OAB  O  O     0  -0.386   3.1669   0.9906   2.0526
 3F7  NAS  N  NR5   0  -0.702   2.7831  -0.0010   0.0080
 3F7  CAM  C  CR6   0   0.340   1.3710  -0.0002   0.0059
 3F7  CAF  C  CR16  0  -0.274   0.6833   1.2055  -0.0095
 3F7  CAH  C  CR16  0  -0.274  -0.7017   1.2061   0.0039
 3F7  CAE  C  CR16  0  -0.275   0.6822  -1.2053   0.0191
 3F7  CAG  C  CR16  0  -0.274  -0.7028  -1.2049   0.0016
 3F7  CAN  C  CR6   0   0.340  -1.3904   0.0009   0.0017
 3F7  NAT  N  NR5   0  -0.702  -2.8024   0.0016  -0.0005
 3F7  CAQ  C  CR5   0   0.560  -3.5930   0.4862  -1.0354
 3F7  OAC  O  O     0  -0.386  -3.1852   0.9647  -2.0589
 3F7  CAK  C  CR15  0  -0.307  -5.0051   0.2811  -0.6068
 3F7  CAL  C  CR15  0  -0.308  -5.0075  -0.2822   0.5947
 3F7  CAR  C  CR5   0   0.560  -3.5972  -0.4853   1.0299
 3F7  OAD  O  O     0  -0.387  -3.1938  -0.9642   2.0551
 3F7  H1   H  HCR5  0   0.308   5.8311  -0.5853  -1.1911
 3F7  H2   H  HCR5  0   0.308   5.8274   0.5774   1.2195
 3F7  H3   H  HCR6  0   0.281   1.2241   2.1420  -0.0319
 3F7  H4   H  HCR6  0   0.281  -1.2419   2.1432   0.0155
 3F7  H5   H  HCR6  0   0.281   1.2223  -2.1422   0.0431
 3F7  H6   H  HCR6  0   0.281  -1.2438  -2.1415  -0.0119
 3F7  H7   H  HCR5  0   0.308  -5.8457   0.5641  -1.2215
 3F7  H8   H  HCR5  0   0.308  -5.8511  -0.5666   1.2047

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
 3F7  OAD  CAR  double    1.201  0.020  1.201
 3F7  OAA  CAO  double    1.201  0.020  1.201
 3F7  CAE  CAG  aromatic  1.385  0.020  1.385
 3F7  CAE  CAM  aromatic  1.388  0.020  1.388
 3F7  CAG  CAN  aromatic  1.388  0.020  1.388
 3F7  CAR  CAL  single    1.490  0.020  1.490
 3F7  CAR  NAT  single    1.389  0.020  1.389
 3F7  CAO  CAI  single    1.490  0.020  1.490
 3F7  CAO  NAS  single    1.389  0.020  1.389
 3F7  CAL  CAK  double    1.327  0.020  1.327
 3F7  CAI  CAJ  double    1.327  0.020  1.327
 3F7  CAM  NAS  single    1.412  0.020  1.412
 3F7  CAM  CAF  aromatic  1.388  0.020  1.388
 3F7  CAN  NAT  single    1.412  0.020  1.412
 3F7  CAN  CAH  aromatic  1.388  0.020  1.388
 3F7  NAS  CAP  single    1.389  0.020  1.389
 3F7  NAT  CAQ  single    1.390  0.020  1.390
 3F7  CAK  CAQ  single    1.490  0.020  1.490
 3F7  CAJ  CAP  single    1.490  0.020  1.490
 3F7  CAQ  OAC  double    1.201  0.020  1.201
 3F7  CAP  OAB  double    1.201  0.020  1.201
 3F7  CAF  CAH  aromatic  1.385  0.020  1.385
 3F7  CAI  H1   single    0.930  0.020  1.080
 3F7  CAJ  H2   single    0.930  0.020  1.080
 3F7  CAF  H3   single    0.930  0.020  1.080
 3F7  CAH  H4   single    0.930  0.020  1.080
 3F7  CAE  H5   single    0.930  0.020  1.080
 3F7  CAG  H6   single    0.930  0.020  1.080
 3F7  CAK  H7   single    0.930  0.020  1.080
 3F7  CAL  H8   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
 3F7  NAS  CAO  CAI  106.09  3.000
 3F7  NAS  CAO  OAA  125.49  3.000
 3F7  CAI  CAO  OAA  128.42  3.000
 3F7  H1   CAI  CAJ  128.69  3.000
 3F7  H1   CAI  CAO  122.61  3.000
 3F7  CAJ  CAI  CAO  108.70  3.000
 3F7  H2   CAJ  CAP  122.61  3.000
 3F7  H2   CAJ  CAI  128.69  3.000
 3F7  CAP  CAJ  CAI  108.69  3.000
 3F7  NAS  CAP  OAB  125.47  3.000
 3F7  OAB  CAP  CAJ  128.44  3.000
 3F7  NAS  CAP  CAJ  106.09  3.000
 3F7  CAM  NAS  CAP  124.77  3.000
 3F7  CAP  NAS  CAO  110.43  3.000
 3F7  CAM  NAS  CAO  124.80  3.000
 3F7  CAE  CAM  CAF  120.55  3.000
 3F7  CAF  CAM  NAS  119.73  3.000
 3F7  CAE  CAM  NAS  119.72  3.000
 3F7  H3   CAF  CAH  119.99  3.000
 3F7  H3   CAF  CAM  120.30  3.000
 3F7  CAH  CAF  CAM  119.72  3.000
 3F7  H4   CAH  CAN  120.29  3.000
 3F7  H4   CAH  CAF  119.99  3.000
 3F7  CAN  CAH  CAF  119.72  3.000
 3F7  H5   CAE  CAG  119.98  3.000
 3F7  H5   CAE  CAM  120.29  3.000
 3F7  CAG  CAE  CAM  119.72  3.000
 3F7  H6   CAG  CAN  120.29  3.000
 3F7  H6   CAG  CAE  120.00  3.000
 3F7  CAN  CAG  CAE  119.71  3.000
 3F7  NAT  CAN  CAG  119.73  3.000
 3F7  NAT  CAN  CAH  119.72  3.000
 3F7  CAG  CAN  CAH  120.56  3.000
 3F7  CAR  NAT  CAQ  110.43  3.000
 3F7  CAQ  NAT  CAN  124.77  3.000
 3F7  CAR  NAT  CAN  124.80  3.000
 3F7  CAK  CAQ  OAC  128.44  3.000
 3F7  OAC  CAQ  NAT  125.47  3.000
 3F7  CAK  CAQ  NAT  106.08  3.000
 3F7  H7   CAK  CAL  128.72  3.000
 3F7  H7   CAK  CAQ  122.57  3.000
 3F7  CAL  CAK  CAQ  108.70  3.000
 3F7  H8   CAL  CAR  122.61  3.000
 3F7  H8   CAL  CAK  128.69  3.000
 3F7  CAR  CAL  CAK  108.70  3.000
 3F7  OAD  CAR  CAL  128.43  3.000
 3F7  CAL  CAR  NAT  106.09  3.000
 3F7  OAD  CAR  NAT  125.48  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
 3F7  CONST_01  CAN  CAG  CAE  CAM     0.00   0.0  0
 3F7  CONST_02  CAN  CAH  CAF  CAM     0.00   0.0  0
 3F7  CONST_03  CAG  CAE  CAM  CAF     0.00   0.0  0
 3F7  CONST_04  CAG  CAN  CAH  CAF     0.00   0.0  0
 3F7  CONST_05  CAE  CAG  CAN  CAH     0.00   0.0  0
 3F7  CONST_06  CAE  CAM  CAF  CAH     0.00   0.0  0
 3F7  CONST_07  CAG  CAE  CAM  NAS   180.00   0.0  0
 3F7  CONST_08  CAH  CAF  CAM  NAS   180.00   0.0  0
 3F7  CONST_09  NAT  CAN  CAH  CAF   180.00   0.0  0
 3F7  CONST_10  NAT  CAN  CAG  CAE   180.00   0.0  0
 3F7  CONST_11  CAM  NAS  CAO  CAI   180.00   0.0  0
 3F7  CONST_12  CAP  NAS  CAO  CAI     0.00   0.0  0
 3F7  CONST_13  CAK  CAQ  NAT  CAN   180.00   0.0  0
 3F7  CONST_14  CAR  NAT  CAQ  CAK     0.00   0.0  0
 3F7  CONST_15  CAM  NAS  CAO  OAA     0.00   0.0  0
 3F7  CONST_16  CAP  NAS  CAO  OAA   180.00   0.0  0
 3F7  CONST_17  OAC  CAQ  NAT  CAN     0.00   0.0  0
 3F7  CONST_18  CAR  NAT  CAQ  OAC   180.00   0.0  0
 3F7  CONST_19  H5   CAE  CAM  NAS     0.00   0.0  0
 3F7  CONST_20  H3   CAF  CAM  NAS     0.00   0.0  0
 3F7  CONST_21  H6   CAG  CAE  CAM   180.00   0.0  0
 3F7  CONST_22  H4   CAH  CAF  CAM   180.00   0.0  0
 3F7  Var_01    CAE  CAM  NAS  CAO    64.70  30.0  2
 3F7  Var_02    CAR  NAT  CAN  CAH  -115.23  30.0  2

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
 3F7  plan-1  OAA  0.020
 3F7  plan-1  CAO  0.020
 3F7  plan-1  CAI  0.020
 3F7  plan-1  CAJ  0.020
 3F7  plan-1  CAP  0.020
 3F7  plan-1  OAB  0.020
 3F7  plan-1  NAS  0.020
 3F7  plan-1  CAM  0.020
 3F7  plan-1  H1   0.020
 3F7  plan-1  H2   0.020
 3F7  plan-2  CAN  0.020
 3F7  plan-2  NAT  0.020
 3F7  plan-2  CAQ  0.020
 3F7  plan-2  OAC  0.020
 3F7  plan-2  CAK  0.020
 3F7  plan-2  CAL  0.020
 3F7  plan-2  CAR  0.020
 3F7  plan-2  OAD  0.020
 3F7  plan-2  H7   0.020
 3F7  plan-2  H8   0.020
 3F7  plan-3  NAS  0.020
 3F7  plan-3  CAM  0.020
 3F7  plan-3  CAF  0.020
 3F7  plan-3  CAH  0.020
 3F7  plan-3  CAE  0.020
 3F7  plan-3  CAG  0.020
 3F7  plan-3  CAN  0.020
 3F7  plan-3  NAT  0.020
 3F7  plan-3  H3   0.020
 3F7  plan-3  H4   0.020
 3F7  plan-3  H5   0.020
 3F7  plan-3  H6   0.020

