# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 15:51:45 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 1,1'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(1H-pyrrole-2,5-dione)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C=CC(=O)N1CCOCCOCCN2C(=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
 3F8  3F8  1,1'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(1H-pyrrole-2,5-dione)  ligand  38  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3F8
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
 3F8  OAA  O  O     0  -0.399   2.6653   0.9671  -1.8639
 3F8  CAQ  C  CR5   0   0.571   3.5752   0.7956  -1.0957
 3F8  CAE  C  CR15  0  -0.315   4.6062   1.7883  -0.6703
 3F8  CAF  C  CR15  0  -0.308   5.4480   1.1891   0.1617
 3F8  CAR  C  CR5   0   0.566   5.0083  -0.2264   0.3337
 3F8  OAB  O  O     0  -0.408   5.5162  -1.0805   1.0158
 3F8  NAU  N  NR5   0  -0.566   3.8863  -0.3885  -0.4533
 3F8  CAM  C  CH2   0  -0.353   3.1036  -1.6024  -0.5233
 3F8  CAK  C  CH2   0  -0.140   2.1482  -1.7396   0.6441
 3F8  OAO  O  O2    0  -0.469   1.2911  -0.6324   0.6616
 3F8  CAI  C  CH2   0  -0.164   0.4093  -0.6468   1.7547
 3F8  CAJ  C  CH2   0  -0.164  -0.4326   0.6016   1.7547
 3F8  OAP  O  O2    0  -0.469  -1.3001   0.5971   0.6501
 3F8  CAL  C  CH2   0  -0.140  -2.1472   1.7118   0.6257
 3F8  CAN  C  CH2   0  -0.353  -3.0909   1.5887  -0.5525
 3F8  NAV  N  NR5   0  -0.566  -3.8950   0.3881  -0.4920
 3F8  CAS  C  CR5   0   0.565  -5.0231   0.2425   0.2896
 3F8  OAC  O  O     0  -0.408  -5.5237   1.1049   0.9665
 3F8  CAG  C  CR15  0  -0.308  -5.4796  -1.1678   0.1196
 3F8  CAH  C  CR15  0  -0.315  -4.6389  -1.7813  -0.7029
 3F8  CAT  C  CR5   0   0.571  -3.5914  -0.8039  -1.1237
 3F8  OAD  O  O     0  -0.399  -2.6757  -0.9917  -1.8810
 3F8  H1   H  HCR5  0   0.302   4.6161   2.8075  -1.0250
 3F8  H2   H  HCR5  0   0.302   6.3154   1.5963   0.6578
 3F8  H3   H  HCH2  0   0.272   2.5592  -1.5962  -1.4669
 3F8  H4   H  HCH2  0   0.276   3.7759  -2.4598  -0.5439
 3F8  H5   H  HCH2  0   0.217   1.5939  -2.6817   0.5295
 3F8  H6   H  HCH2  0   0.207   2.7113  -1.8163   1.5847
 3F8  H7   H  HCH2  0   0.205  -0.2376  -1.5350   1.7288
 3F8  H8   H  HCH2  0   0.206   0.9620  -0.6829   2.7043
 3F8  H9   H  HCH2  0   0.206  -0.9971   0.6306   2.6975
 3F8  H10  H  HCH2  0   0.205   0.2148   1.4899   1.7445
 3F8  H11  H  HCH2  0   0.207  -2.7209   1.7903   1.5598
 3F8  H12  H  HCH2  0   0.217  -1.5827   2.6492   0.5217
 3F8  H13  H  HCH2  0   0.276  -3.7489   2.4570  -0.5802
 3F8  H14  H  HCH2  0   0.272  -2.5359   1.5734  -1.4899
 3F8  H15  H  HCR5  0   0.302  -6.3564  -1.5622   0.6097
 3F8  H16  H  HCR5  0   0.302  -4.6593  -2.8019  -1.0531

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
 3F8  OAB  CAR  double  1.205  0.020  1.205
 3F8  OAD  CAT  double  1.203  0.020  1.203
 3F8  CAL  CAN  single  1.515  0.020  1.515
 3F8  CAL  OAP  single  1.400  0.020  1.400
 3F8  CAF  CAR  single  1.492  0.020  1.492
 3F8  CAF  CAE  double  1.327  0.020  1.327
 3F8  CAR  NAU  single  1.380  0.020  1.380
 3F8  CAN  NAV  single  1.446  0.020  1.446
 3F8  OAP  CAJ  single  1.405  0.020  1.405
 3F8  CAT  NAV  single  1.383  0.020  1.383
 3F8  CAT  CAH  single  1.493  0.020  1.493
 3F8  CAJ  CAI  single  1.506  0.020  1.506
 3F8  CAE  CAQ  single  1.493  0.020  1.493
 3F8  NAV  CAS  single  1.380  0.020  1.380
 3F8  NAU  CAQ  single  1.383  0.020  1.383
 3F8  NAU  CAM  single  1.446  0.020  1.446
 3F8  CAH  CAG  double  1.326  0.020  1.326
 3F8  CAI  OAO  single  1.404  0.020  1.404
 3F8  CAQ  OAA  double  1.203  0.020  1.203
 3F8  OAO  CAK  single  1.400  0.020  1.400
 3F8  CAM  CAK  single  1.515  0.020  1.515
 3F8  CAS  CAG  single  1.492  0.020  1.492
 3F8  CAS  OAC  double  1.205  0.020  1.205
 3F8  CAE  H1   single  0.930  0.020  1.080
 3F8  CAF  H2   single  0.930  0.020  1.080
 3F8  CAM  H3   single  0.970  0.020  1.090
 3F8  CAM  H4   single  0.970  0.020  1.090
 3F8  CAK  H5   single  0.970  0.020  1.090
 3F8  CAK  H6   single  0.970  0.020  1.090
 3F8  CAI  H7   single  0.970  0.020  1.090
 3F8  CAI  H8   single  0.970  0.020  1.090
 3F8  CAJ  H9   single  0.970  0.020  1.090
 3F8  CAJ  H10  single  0.970  0.020  1.090
 3F8  CAL  H11  single  0.970  0.020  1.090
 3F8  CAL  H12  single  0.970  0.020  1.090
 3F8  CAN  H13  single  0.970  0.020  1.090
 3F8  CAN  H14  single  0.970  0.020  1.090
 3F8  CAG  H15  single  0.930  0.020  1.080
 3F8  CAH  H16  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
 3F8  NAU  CAQ  CAE  106.35  3.000
 3F8  NAU  CAQ  OAA  126.08  3.000
 3F8  CAE  CAQ  OAA  127.55  3.000
 3F8  H1   CAE  CAF  128.82  3.000
 3F8  H1   CAE  CAQ  122.72  3.000
 3F8  CAF  CAE  CAQ  108.46  3.000
 3F8  H2   CAF  CAR  122.81  3.000
 3F8  H2   CAF  CAE  128.90  3.000
 3F8  CAR  CAF  CAE  108.29  3.000
 3F8  NAU  CAR  OAB  125.60  3.000
 3F8  NAU  CAR  CAF  106.57  3.000
 3F8  OAB  CAR  CAF  127.83  3.000
 3F8  CAM  NAU  CAR  124.49  3.000
 3F8  CAM  NAU  CAQ  125.07  3.000
 3F8  CAR  NAU  CAQ  110.33  3.000
 3F8  H4   CAM  H3   107.24  3.000
 3F8  H4   CAM  CAK  109.42  3.000
 3F8  H3   CAM  CAK  110.66  3.000
 3F8  H4   CAM  NAU  109.12  3.000
 3F8  H3   CAM  NAU  107.92  3.000
 3F8  CAK  CAM  NAU  112.34  3.000
 3F8  H6   CAK  H5   106.73  3.000
 3F8  H6   CAK  OAO  110.98  3.000
 3F8  H5   CAK  OAO  111.74  3.000
 3F8  H6   CAK  CAM  110.05  3.000
 3F8  H5   CAK  CAM  108.39  3.000
 3F8  OAO  CAK  CAM  108.91  3.000
 3F8  CAI  OAO  CAK  112.70  3.000
 3F8  H8   CAI  H7   106.84  3.000
 3F8  H8   CAI  CAJ  107.96  3.000
 3F8  H7   CAI  CAJ  109.93  3.000
 3F8  H8   CAI  OAO  110.91  3.000
 3F8  H7   CAI  OAO  111.06  3.000
 3F8  CAJ  CAI  OAO  110.03  3.000
 3F8  H10  CAJ  H9   106.80  3.000
 3F8  H10  CAJ  OAP  111.04  3.000
 3F8  H9   CAJ  OAP  110.94  3.000
 3F8  H10  CAJ  CAI  109.92  3.000
 3F8  H9   CAJ  CAI  108.00  3.000
 3F8  OAP  CAJ  CAI  110.04  3.000
 3F8  CAL  OAP  CAJ  112.63  3.000
 3F8  H12  CAL  H11  106.71  3.000
 3F8  H12  CAL  CAN  108.41  3.000
 3F8  H11  CAL  CAN  109.98  3.000
 3F8  H12  CAL  OAP  111.71  3.000
 3F8  H11  CAL  OAP  110.97  3.000
 3F8  CAN  CAL  OAP  109.01  3.000
 3F8  H14  CAN  H13  107.27  3.000
 3F8  H14  CAN  NAV  107.91  3.000
 3F8  H13  CAN  NAV  109.07  3.000
 3F8  H14  CAN  CAL  110.68  3.000
 3F8  H13  CAN  CAL  109.34  3.000
 3F8  NAV  CAN  CAL  112.42  3.000
 3F8  CAT  NAV  CAS  110.32  3.000
 3F8  CAS  NAV  CAN  124.45  3.000
 3F8  CAT  NAV  CAN  125.06  3.000
 3F8  CAG  CAS  OAC  127.82  3.000
 3F8  OAC  CAS  NAV  125.60  3.000
 3F8  CAG  CAS  NAV  106.58  3.000
 3F8  H15  CAG  CAH  128.87  3.000
 3F8  H15  CAG  CAS  122.84  3.000
 3F8  CAH  CAG  CAS  108.29  3.000
 3F8  H16  CAH  CAT  122.74  3.000
 3F8  H16  CAH  CAG  128.80  3.000
 3F8  CAT  CAH  CAG  108.46  3.000
 3F8  OAD  CAT  CAH  127.53  3.000
 3F8  CAH  CAT  NAV  106.35  3.000
 3F8  OAD  CAT  NAV  126.10  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
 3F8  CONST_01  CAR  NAU  CAQ  CAE     0.00   0.0  0
 3F8  CONST_02  CAT  NAV  CAS  CAG     0.00   0.0  0
 3F8  CONST_03  CAR  NAU  CAQ  OAA   180.00   0.0  0
 3F8  CONST_04  CAM  NAU  CAQ  CAE   180.00   0.0  0
 3F8  CONST_05  CAG  CAS  NAV  CAN   180.00   0.0  0
 3F8  CONST_06  CAT  NAV  CAS  OAC   180.00   0.0  0
 3F8  CONST_07  CAM  NAU  CAQ  OAA     0.00   0.0  0
 3F8  CONST_08  OAC  CAS  NAV  CAN     0.00   0.0  0
 3F8  Var_01    CAK  CAM  NAU  CAQ   -95.71  30.0  3
 3F8  Var_02    CAT  NAV  CAN  CAL   -95.28  30.0  3
 3F8  Var_03    OAO  CAK  CAM  NAU    58.57  30.0  3
 3F8  Var_04    NAV  CAN  CAL  OAP    59.05  30.0  3
 3F8  Var_05    CAJ  CAI  OAO  CAK   177.07  30.0  1
 3F8  Var_06    OAP  CAJ  CAI  OAO    67.22  30.0  2
 3F8  Var_07    CAN  CAL  OAP  CAJ  -177.11  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
 3F8  plan-1  OAA  0.020
 3F8  plan-1  CAQ  0.020
 3F8  plan-1  CAE  0.020
 3F8  plan-1  CAF  0.020
 3F8  plan-1  CAR  0.020
 3F8  plan-1  OAB  0.020
 3F8  plan-1  NAU  0.020
 3F8  plan-1  CAM  0.020
 3F8  plan-1  H1   0.020
 3F8  plan-1  H2   0.020
 3F8  plan-2  CAN  0.020
 3F8  plan-2  NAV  0.020
 3F8  plan-2  CAS  0.020
 3F8  plan-2  OAC  0.020
 3F8  plan-2  CAG  0.020
 3F8  plan-2  CAH  0.020
 3F8  plan-2  CAT  0.020
 3F8  plan-2  OAD  0.020
 3F8  plan-2  H15  0.020
 3F8  plan-2  H16  0.020

