# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 22:12:23 2021
#   Inital geometry file: a 37 line input string
#   Ligand name: pyrrole-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=O)C=C1
#
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
 SZB  SZB  'pyrrole-2,5-dione        '  ligand  10  7  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SZB
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
 SZB  O1  O  O     0  -0.397  -54.8415  15.5132  -29.1576
 SZB  C3  C  CR5   0   0.551  -55.6045  15.3614  -28.2395
 SZB  C2  C  CR15  0  -0.315  -57.0363  14.9380  -28.2937
 SZB  C1  C  CR15  0  -0.315  -57.5109  14.8984  -27.0547
 SZB  N   N  NR15  0  -0.718  -55.3196  15.5494  -26.9040
 SZB  C   C  CR5   0   0.551  -56.4182  15.2926  -26.1146
 SZB  O   O  O     0  -0.398  -56.4694  15.3735  -24.9144
 SZB  H1  H  HCR5  0   0.306  -57.5456  14.7147  -29.2187
 SZB  H2  H  HCR5  0   0.306  -58.5027  14.6355  -26.7204
 SZB  H3  H  HNR5  0   0.430  -54.4197  15.8404  -26.5496

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
 SZB  O1  C3  double  1.203  0.020  1.203
 SZB  C2  C3  single  1.494  0.020  1.494
 SZB  C2  C1  double  1.327  0.020  1.327
 SZB  C3  N   single  1.378  0.020  1.378
 SZB  C1  C   single  1.494  0.020  1.494
 SZB  N   C   single  1.377  0.020  1.377
 SZB  C   O   double  1.204  0.020  1.204
 SZB  C2  H1  single  0.930  0.020  1.080
 SZB  C1  H2  single  0.930  0.020  1.080
 SZB  N   H3  single  0.860  0.020  1.020

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
 SZB  N   C3  C2  105.77  3.000
 SZB  N   C3  O1  126.23  3.000
 SZB  C2  C3  O1  128.00  3.000
 SZB  H1  C2  C1  128.69  3.000
 SZB  H1  C2  C3  122.82  3.000
 SZB  C1  C2  C3  108.50  3.000
 SZB  H2  C1  C   122.77  3.000
 SZB  H2  C1  C2  128.69  3.000
 SZB  C   C1  C2  108.53  3.000
 SZB  H3  N   C   124.30  3.000
 SZB  H3  N   C3  124.29  3.000
 SZB  C   N   C3  111.42  3.000
 SZB  O   C   N   126.36  3.000
 SZB  O   C   C1  127.86  3.000
 SZB  N   C   C1  105.78  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
 SZB  CONST_01  C   N  C3  C2    0.00  0.0  0
 SZB  CONST_02  C   N  C3  O1  180.00  0.0  0
 SZB  CONST_03  H3  N  C3  C2  180.00  0.0  0

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
 SZB  plan-1  O1  0.020
 SZB  plan-1  C3  0.020
 SZB  plan-1  C2  0.020
 SZB  plan-1  C1  0.020
 SZB  plan-1  N   0.020
 SZB  plan-1  C   0.020
 SZB  plan-1  O   0.020
 SZB  plan-1  H1  0.020
 SZB  plan-1  H2  0.020
 SZB  plan-1  H3  0.020

