# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 20:23:22 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 1,1'-ethane-1,2-diyldipyrrolidine-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CCC(=O)N1CCN2C(=O)CCC2=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
 1N2  1N2  1,1'-ethane-1,2-diyldipyrrolidine-2,5-dione  ligand  28  16  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1N2
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
 1N2  OAA  O  O     0  -0.430   2.1109  -2.2718   0.2010
 1N2  CAK  C  CR5   0   0.559   2.5657  -1.1603   0.0893
 1N2  CAE  C  CH2   0  -0.589   3.9792  -0.7733  -0.2590
 1N2  CAF  C  CH2   0  -0.590   3.9812   0.7495  -0.2717
 1N2  CAL  C  CR5   0   0.559   2.5677   1.1465   0.0642
 1N2  OAB  O  O     0  -0.430   2.1144   2.2610   0.1502
 1N2  NAO  N  NR5   0  -0.531   1.8336  -0.0042   0.2715
 1N2  CAI  C  CH2   0  -0.320   0.4313   0.0008   0.6212
 1N2  CAJ  C  CH2   0  -0.320  -0.4479  -0.0263  -0.6258
 1N2  NAP  N  NT    0  -0.531  -1.8502  -0.0219  -0.2760
 1N2  CAM  C  C     0   0.560  -2.5844   1.1339  -0.0994
 1N2  OAC  O  O     0  -0.430  -2.1316   2.2456  -0.2168
 1N2  CAG  C  CH2   0  -0.589  -3.9970   0.7459   0.2511
 1N2  CAH  C  CH2   0  -0.589  -3.9963  -0.7768   0.2717
 1N2  CAN  C  C     0   0.559  -2.5820  -1.1728  -0.0620
 1N2  OAD  O  O     0  -0.430  -2.1267  -2.2869  -0.1419
 1N2  H1   H  HCH2  0   0.303   4.6571  -1.1950   0.4836
 1N2  H2   H  HCH2  0   0.303   4.6574   1.1808   0.4671
 1N2  H3   H  HCH2  0   0.280   0.2318  -0.8658   1.2501
 1N2  H4   H  HCH2  0   0.280   0.2299   0.8932   1.2120
 1N2  H5   H  HCH2  0   0.280  -0.2489   0.8412  -1.2536
 1N2  H6   H  HCH2  0   0.280  -0.2455  -0.9177  -1.2178
 1N2  H7   H  HCH2  0   0.303  -4.2619   1.1871   1.2121
 1N2  H8   H  HCH2  0   0.302  -4.2668  -1.1928   1.2423
 1N2  H9   H  HCH2  0   0.303   4.2431  -1.2099  -1.2224
 1N2  H10  H  HCH2  0   0.302   4.2519   1.1698  -1.2403
 1N2  H11  H  HCH2  0   0.303  -4.6762   1.1628  -0.4932
 1N2  H12  H  HCH2  0   0.303  -4.6710  -1.2132  -0.4654

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
 1N2  OAD  CAN  double  1.206  0.020  1.206
 1N2  CAN  CAH  single  1.506  0.020  1.506
 1N2  CAN  NAP  single  1.381  0.020  1.381
 1N2  CAH  CAG  single  1.523  0.020  1.523
 1N2  NAP  CAJ  single  1.445  0.020  1.445
 1N2  NAP  CAM  single  1.381  0.020  1.381
 1N2  CAJ  CAI  single  1.526  0.020  1.526
 1N2  CAG  CAM  single  1.506  0.020  1.506
 1N2  CAM  OAC  double  1.206  0.020  1.206
 1N2  OAB  CAL  double  1.206  0.020  1.206
 1N2  CAI  NAO  single  1.445  0.020  1.445
 1N2  CAL  NAO  single  1.380  0.020  1.380
 1N2  CAL  CAF  single  1.506  0.020  1.506
 1N2  NAO  CAK  single  1.381  0.020  1.381
 1N2  CAF  CAE  single  1.523  0.020  1.523
 1N2  CAK  OAA  double  1.206  0.020  1.206
 1N2  CAK  CAE  single  1.506  0.020  1.506
 1N2  CAE  H1   single  0.970  0.020  1.090
 1N2  CAF  H2   single  0.970  0.020  1.090
 1N2  CAI  H3   single  0.970  0.020  1.090
 1N2  CAI  H4   single  0.970  0.020  1.090
 1N2  CAJ  H5   single  0.970  0.020  1.090
 1N2  CAJ  H6   single  0.970  0.020  1.090
 1N2  CAG  H7   single  0.970  0.020  1.090
 1N2  CAH  H8   single  0.970  0.020  1.090
 1N2  CAE  H9   single  0.970  0.020  1.090
 1N2  CAF  H10  single  0.970  0.020  1.090
 1N2  CAG  H11  single  0.970  0.020  1.090
 1N2  CAH  H12  single  0.970  0.020  1.090

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
 1N2  NAO  CAK  CAE  108.24  3.000
 1N2  CAE  CAK  OAA  127.74  3.000
 1N2  NAO  CAK  OAA  124.02  3.000
 1N2  H9   CAE  H1   107.25  3.000
 1N2  H9   CAE  CAF  113.12  3.000
 1N2  H1   CAE  CAF  113.05  3.000
 1N2  H9   CAE  CAK  109.19  3.000
 1N2  H1   CAE  CAK  109.06  3.000
 1N2  CAF  CAE  CAK  105.07  3.000
 1N2  H10  CAF  H2   107.19  3.000
 1N2  H10  CAF  CAL  109.25  3.000
 1N2  H2   CAF  CAL  109.06  3.000
 1N2  H10  CAF  CAE  113.16  3.000
 1N2  H2   CAF  CAE  113.00  3.000
 1N2  CAL  CAF  CAE  105.10  3.000
 1N2  NAO  CAL  OAB  124.03  3.000
 1N2  NAO  CAL  CAF  108.23  3.000
 1N2  OAB  CAL  CAF  127.74  3.000
 1N2  CAI  NAO  CAL  123.33  3.000
 1N2  CAL  NAO  CAK  113.34  3.000
 1N2  CAI  NAO  CAK  123.32  3.000
 1N2  H4   CAI  H3   107.75  3.000
 1N2  H4   CAI  CAJ  110.56  3.000
 1N2  H3   CAI  CAJ  110.62  3.000
 1N2  H4   CAI  NAO  108.28  3.000
 1N2  H3   CAI  NAO  108.34  3.000
 1N2  CAJ  CAI  NAO  111.18  3.000
 1N2  H6   CAJ  H5   107.73  3.000
 1N2  H6   CAJ  NAP  108.32  3.000
 1N2  H5   CAJ  NAP  108.32  3.000
 1N2  H6   CAJ  CAI  110.59  3.000
 1N2  H5   CAJ  CAI  110.58  3.000
 1N2  NAP  CAJ  CAI  111.18  3.000
 1N2  CAN  NAP  CAM  113.34  3.000
 1N2  CAM  NAP  CAJ  123.33  3.000
 1N2  CAN  NAP  CAJ  123.32  3.000
 1N2  CAG  CAM  OAC  127.74  3.000
 1N2  OAC  CAM  NAP  124.02  3.000
 1N2  CAG  CAM  NAP  108.24  3.000
 1N2  H11  CAG  H7   107.20  3.000
 1N2  H11  CAG  CAH  113.07  3.000
 1N2  H7   CAG  CAH  113.13  3.000
 1N2  H11  CAG  CAM  109.08  3.000
 1N2  H7   CAG  CAM  109.19  3.000
 1N2  CAH  CAG  CAM  105.09  3.000
 1N2  H12  CAH  H8   107.19  3.000
 1N2  H12  CAH  CAN  109.02  3.000
 1N2  H8   CAH  CAN  109.26  3.000
 1N2  H12  CAH  CAG  113.00  3.000
 1N2  H8   CAH  CAG  113.18  3.000
 1N2  CAN  CAH  CAG  105.09  3.000
 1N2  OAD  CAN  CAH  127.73  3.000
 1N2  CAH  CAN  NAP  108.23  3.000
 1N2  OAD  CAN  NAP  124.03  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
 1N2  CONST_01  CAL  NAO  CAK  CAE    0.00   0.0  0
 1N2  CONST_02  CAN  NAP  CAM  CAG    0.00   0.0  0
 1N2  CONST_03  CAL  NAO  CAK  OAA  180.00   0.0  0
 1N2  CONST_04  CAI  NAO  CAK  CAE  180.00   0.0  0
 1N2  CONST_05  CAG  CAM  NAP  CAJ  180.00   0.0  0
 1N2  CONST_06  CAN  NAP  CAM  OAC  180.00   0.0  0
 1N2  CONST_07  CAI  NAO  CAK  OAA    0.00   0.0  0
 1N2  CONST_08  OAC  CAM  NAP  CAJ    0.00   0.0  0
 1N2  Var_01    CAF  CAL  NAO  CAK   -1.37  30.0  1
 1N2  Var_02    CAL  CAF  CAE  CAK   -0.23  30.0  1
 1N2  Var_03    NAO  CAL  CAF  CAE    0.93  30.0  1
 1N2  Var_04    NAO  CAK  CAE  CAF   -0.54  30.0  1
 1N2  Var_05    CAG  CAH  CAN  NAP   -0.97  30.0  1
 1N2  Var_06    CAH  CAG  CAM  NAP    0.56  30.0  1
 1N2  Var_07    CAH  CAN  NAP  CAM    1.42  30.0  1
 1N2  Var_08    CAN  CAH  CAG  CAM    0.24  30.0  1
 1N2  Var_09    CAJ  CAI  NAO  CAK  -88.85  30.0  3
 1N2  Var_10    NAP  CAJ  CAI  NAO  179.97  30.0  1
 1N2  Var_11    CAN  NAP  CAJ  CAI  -89.64  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
 1N2  plan-1  CAF  0.020
 1N2  plan-1  CAL  0.020
 1N2  plan-1  OAB  0.020
 1N2  plan-1  NAO  0.020
 1N2  plan-2  NAP  0.020
 1N2  plan-2  CAH  0.020
 1N2  plan-2  CAN  0.020
 1N2  plan-2  OAD  0.020
 1N2  plan-3  OAA  0.020
 1N2  plan-3  CAK  0.020
 1N2  plan-3  CAE  0.020
 1N2  plan-3  CAL  0.020
 1N2  plan-3  NAO  0.020
 1N2  plan-3  CAI  0.020
 1N2  plan-4  CAJ  0.020
 1N2  plan-4  NAP  0.020
 1N2  plan-4  CAM  0.020
 1N2  plan-4  OAC  0.020
 1N2  plan-4  CAG  0.020
 1N2  plan-4  CAN  0.020

