# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 07:06:12 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 1,1'-(oxydimethanediyl)bis(1H-pyrrole-2,5-dione)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C=CC(=O)N1COCN2C(=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
 OPP  OPP  1,1'-(oxydimethanediyl)bis(1H-pyrrole-2,5-dione)  ligand  25  17  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OPP
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
 OPP  N     N  NR5   0  -0.595   0.0111   0.3192   2.1170
 OPP  C1    C  CR5   0   0.576  -1.1524  -0.3027   2.5457
 OPP  O1    O  O     0  -0.396  -2.1451  -0.4691   1.8867
 OPP  C2    C  CR15  0  -0.307  -0.9132  -0.7109   3.9587
 OPP  C3    C  CR15  0  -0.305   0.3194  -0.3557   4.2992
 OPP  C4    C  CR5   0   0.576   0.9579   0.3134   3.1311
 OPP  O4    O  O     0  -0.396   2.0666   0.7723   3.0521
 OPP  C5    C  CH2   0  -0.068   0.2460   0.8507   0.7996
 OPP  O     O  O2    0  -0.469   0.9720  -0.0385  -0.0023
 OPP  C5'   C  CH2   0  -0.070   0.2249  -0.8969  -0.8172
 OPP  N'    N  NR5   0  -0.595  -0.0232  -0.3313  -2.1185
 OPP  C1'   C  CR5   0   0.576   0.9185  -0.2902  -3.1365
 OPP  O1'   O  O     0  -0.396   2.0342  -0.7341  -3.0718
 OPP  C2'   C  CR15  0  -0.305   0.2643   0.3920  -4.2881
 OPP  C3'   C  CR15  0  -0.307  -0.9721   0.7207  -3.9352
 OPP  C4'   C  CR5   0   0.576  -1.1992   0.2787  -2.5303
 OPP  O4'   O  O     0  -0.396  -2.1929   0.4125  -1.8655
 OPP  H2    H  HCR5  0   0.307  -1.6602  -1.2138   4.5535
 OPP  H3    H  HCR5  0   0.306   0.8263  -0.4962   5.2416
 OPP  H51   H  HCH2  0   0.263  -0.7225   1.1081   0.3687
 OPP  H52   H  HCH2  0   0.275   0.8345   1.7609   0.8970
 OPP  H5'1  H  HCH2  0   0.275   0.8034  -1.8098  -0.9439
 OPP  H5'2  H  HCH2  0   0.263  -0.7408  -1.1549  -0.3798
 OPP  H2'   H  HCR5  0   0.306   0.7647   0.5611  -5.2293
 OPP  H3'   H  HCR5  0   0.307  -1.7294   1.2232  -4.5169

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
 OPP  N    C1    single  1.387  0.020  1.387
 OPP  N    C4    single  1.387  0.020  1.387
 OPP  N    C5    single  1.440  0.020  1.440
 OPP  C1   O1    double  1.203  0.020  1.203
 OPP  C1   C2    single  1.490  0.020  1.490
 OPP  C2   C3    double  1.327  0.020  1.327
 OPP  C2   H2    single  0.930  0.020  1.080
 OPP  C3   C4    single  1.490  0.020  1.490
 OPP  C3   H3    single  0.930  0.020  1.080
 OPP  C4   O4    double  1.203  0.020  1.203
 OPP  C5   O     single  1.400  0.020  1.400
 OPP  C5   H51   single  0.970  0.020  1.090
 OPP  C5   H52   single  0.970  0.020  1.090
 OPP  O    C5'   single  1.400  0.020  1.400
 OPP  C5'  N'    single  1.440  0.020  1.440
 OPP  C5'  H5'1  single  0.970  0.020  1.090
 OPP  C5'  H5'2  single  0.970  0.020  1.090
 OPP  N'   C1'   single  1.387  0.020  1.387
 OPP  N'   C4'   single  1.387  0.020  1.387
 OPP  C1'  O1'   double  1.203  0.020  1.203
 OPP  C1'  C2'   single  1.490  0.020  1.490
 OPP  C2'  C3'   double  1.327  0.020  1.327
 OPP  C2'  H2'   single  0.930  0.020  1.080
 OPP  C3'  C4'   single  1.490  0.020  1.490
 OPP  C3'  H3'   single  0.930  0.020  1.080
 OPP  C4'  O4'   double  1.203  0.020  1.203

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
 OPP  C5    N    C4    123.98  3.000
 OPP  C5    N    C1    125.81  3.000
 OPP  C4    N    C1    110.16  3.000
 OPP  C2    C1   O1    127.89  3.000
 OPP  C2    C1   N     106.33  3.000
 OPP  O1    C1   N     125.78  3.000
 OPP  H2    C2   C3    128.77  3.000
 OPP  H2    C2   C1    122.62  3.000
 OPP  C3    C2   C1    108.60  3.000
 OPP  H3    C3   C4    122.80  3.000
 OPP  H3    C3   C2    128.71  3.000
 OPP  C4    C3   C2    108.49  3.000
 OPP  O4    C4   C3    128.17  3.000
 OPP  O4    C4   N     125.42  3.000
 OPP  C3    C4   N     106.41  3.000
 OPP  H52   C5   H51   108.55  3.000
 OPP  H52   C5   O     107.58  3.000
 OPP  H51   C5   O     112.58  3.000
 OPP  H52   C5   N     108.36  3.000
 OPP  H51   C5   N     107.68  3.000
 OPP  O     C5   N     111.97  3.000
 OPP  C5'   O    C5    116.49  3.000
 OPP  H5'2  C5'  H5'1  108.60  3.000
 OPP  H5'2  C5'  N'    107.61  3.000
 OPP  H5'1  C5'  N'    108.41  3.000
 OPP  H5'2  C5'  O     112.58  3.000
 OPP  H5'1  C5'  O     107.37  3.000
 OPP  N'    C5'  O     112.15  3.000
 OPP  C4'   N'   C1'   110.15  3.000
 OPP  C4'   N'   C5'   125.94  3.000
 OPP  C1'   N'   C5'   123.89  3.000
 OPP  C2'   C1'  O1'   128.18  3.000
 OPP  C2'   C1'  N'    106.42  3.000
 OPP  O1'   C1'  N'    125.40  3.000
 OPP  H2'   C2'  C3'   128.68  3.000
 OPP  H2'   C2'  C1'   122.84  3.000
 OPP  C3'   C2'  C1'   108.48  3.000
 OPP  H3'   C3'  C4'   122.64  3.000
 OPP  H3'   C3'  C2'   128.74  3.000
 OPP  C4'   C3'  C2'   108.62  3.000
 OPP  O4'   C4'  C3'   127.88  3.000
 OPP  O4'   C4'  N'    125.80  3.000
 OPP  C3'   C4'  N'    106.32  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
 OPP  CONST_01  C4   N    C1   C2     0.00   0.0  0
 OPP  CONST_02  C4'  N'   C1'  C2'    0.00   0.0  0
 OPP  CONST_03  C4   N    C1   O1   180.00   0.0  0
 OPP  CONST_04  C5   N    C1   C2   180.00   0.0  0
 OPP  CONST_05  C2'  C1'  N'   C5'  180.00   0.0  0
 OPP  CONST_06  C4'  N'   C1'  O1'  180.00   0.0  0
 OPP  CONST_07  C5   N    C1   O1     0.00   0.0  0
 OPP  CONST_08  O1'  C1'  N'   C5'    0.00   0.0  0
 OPP  Var_01    O    C5   N    C1   -98.28  30.0  3
 OPP  Var_02    C1'  N'   C5'  O     77.72  30.0  3
 OPP  Var_03    N'   C5'  O    C5    90.73  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
 OPP  plan-1  N    0.020
 OPP  plan-1  C1   0.020
 OPP  plan-1  O1   0.020
 OPP  plan-1  C2   0.020
 OPP  plan-1  C3   0.020
 OPP  plan-1  C4   0.020
 OPP  plan-1  O4   0.020
 OPP  plan-1  C5   0.020
 OPP  plan-1  H2   0.020
 OPP  plan-1  H3   0.020
 OPP  plan-2  C5'  0.020
 OPP  plan-2  N'   0.020
 OPP  plan-2  C1'  0.020
 OPP  plan-2  O1'  0.020
 OPP  plan-2  C2'  0.020
 OPP  plan-2  C3'  0.020
 OPP  plan-2  C4'  0.020
 OPP  plan-2  O4'  0.020
 OPP  plan-2  H2'  0.020
 OPP  plan-2  H3'  0.020

