# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 14:21:28 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: (2~{S})-2-[(~{Z})-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C=C(O)\[C@@H]1CCCN1C(O)=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
 BWF  BWF  '(2~{S})-2-[(~{Z})-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid'  ligand  23  14  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BWF
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
 BWF  C1   C  C      0   0.509  198.1111  24.6462  110.6923
 BWF  O3   O  O      0  -0.643  197.5813  24.9946  111.7702
 BWF  N5   N  NT     0  -0.494  199.0592  23.6174  110.7628
 BWF  C6   C  CH1    0  -0.101  199.2868  22.8540  111.9630
 BWF  C7   C  CH2    0  -0.472  199.8232  21.5134  111.4305
 BWF  C8   C  CH2    0  -0.474  200.5463  21.9190  110.1512
 BWF  C9   C  CH2    0  -0.235  199.6489  23.0149  109.5853
 BWF  C10  C  C      0   0.400  200.2751  23.4753  112.9184
 BWF  O11  O  OH1    0  -0.658  200.2730  22.9202  114.1215
 BWF  C12  C  C1     0  -0.657  201.1342  24.4724  112.6003
 BWF  C13  C  C      0   0.486  202.1205  24.9566  113.5900
 BWF  O14  O  O      0  -0.581  202.9328  25.8385  113.2810
 BWF  O16  O  OC    -1  -0.658  202.0688  24.4022  114.7502
 BWF  H2   H  HCH1   0   0.232  198.3548  22.6986  112.5156
 BWF  H3   H  HCH2   0   0.231  198.9833  20.8549  111.1948
 BWF  H4   H  HCH2   0   0.239  200.4571  20.9878  112.1449
 BWF  H5   H  HCH2   0   0.234  200.6844  21.0914  109.4550
 BWF  H6   H  HCH2   0   0.224  201.5351  22.3183  110.3871
 BWF  H7   H  HCH2   0   0.208  200.2142  23.7377  108.9920
 BWF  H8   H  HCH2   0   0.193  198.8885  22.5839  108.9210
 BWF  H9   H  HOH1   0   0.450  201.0430  23.4566  114.6074
 BWF  H10  H  H      0   0.210  201.1033  24.9083  111.6121
 BWF  O1   O  OC    -1  -0.645  197.8940  25.1173  109.5536

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
 BWF  C9   C8   single  1.525  0.020  1.525
 BWF  C9   N5   single  1.448  0.020  1.448
 BWF  C8   C7   single  1.524  0.020  1.524
 BWF  C1   N5   single  1.401  0.020  1.401
 BWF  C1   O3   deloc   1.251  0.020  1.251
 BWF  N5   C6   single  1.440  0.020  1.440
 BWF  C7   C6   single  1.539  0.020  1.539
 BWF  C6   C10  single  1.509  0.020  1.509
 BWF  C12  C10  double  1.354  0.020  1.354
 BWF  C12  C13  single  1.479  0.020  1.479
 BWF  C10  O11  single  1.325  0.020  1.325
 BWF  O14  C13  deloc   1.238  0.020  1.238
 BWF  C13  O16  deloc   1.287  0.020  1.287
 BWF  C6   H2   single  0.970  0.020  1.090
 BWF  C7   H3   single  0.970  0.020  1.090
 BWF  C7   H4   single  0.970  0.020  1.090
 BWF  C8   H5   single  0.970  0.020  1.090
 BWF  C8   H6   single  0.970  0.020  1.090
 BWF  C9   H7   single  0.970  0.020  1.090
 BWF  C9   H8   single  0.970  0.020  1.090
 BWF  O11  H9   single  0.850  0.020  0.980
 BWF  C12  H10  single  0.930  0.020  1.080
 BWF  C1   O1   deloc   1.251  0.020  1.251

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
 BWF  O1   C1   N5   116.08  3.000
 BWF  O1   C1   O3   127.30  3.000
 BWF  N5   C1   O3   116.62  3.000
 BWF  C9   N5   C6   113.12  3.000
 BWF  C6   N5   C1   122.55  3.000
 BWF  C9   N5   C1   122.70  3.000
 BWF  H2   C6   C10  107.25  3.000
 BWF  H2   C6   C7   110.35  3.000
 BWF  C10  C6   C7   110.46  3.000
 BWF  H2   C6   N5   111.18  3.000
 BWF  C10  C6   N5   114.39  3.000
 BWF  C7   C6   N5   103.21  3.000
 BWF  H4   C7   H3   107.32  3.000
 BWF  H4   C7   C8   113.73  3.000
 BWF  H3   C7   C8   110.11  3.000
 BWF  H4   C7   C6   113.33  3.000
 BWF  H3   C7   C6   109.36  3.000
 BWF  C8   C7   C6   102.94  3.000
 BWF  H6   C8   H5   107.50  3.000
 BWF  H6   C8   C9   110.50  3.000
 BWF  H5   C8   C9   112.52  3.000
 BWF  H6   C8   C7   110.20  3.000
 BWF  H5   C8   C7   113.20  3.000
 BWF  C9   C8   C7   102.91  3.000
 BWF  H8   C9   H7   106.83  3.000
 BWF  H8   C9   C8   110.48  3.000
 BWF  H7   C9   C8   111.86  3.000
 BWF  H8   C9   N5   111.92  3.000
 BWF  H7   C9   N5   112.14  3.000
 BWF  C8   C9   N5   103.70  3.000
 BWF  C12  C10  O11  121.52  3.000
 BWF  O11  C10  C6   113.67  3.000
 BWF  C12  C10  C6   124.76  3.000
 BWF  H9   O11  C10  101.75  3.000
 BWF  H10  C12  C13  119.93  3.000
 BWF  H10  C12  C10  119.60  3.000
 BWF  C13  C12  C10  120.47  3.000
 BWF  O16  C13  O14  123.93  3.000
 BWF  O16  C13  C12  115.82  3.000
 BWF  O14  C13  C12  120.25  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
 BWF  Var_01  C7   C8   C9   N5     30.29  30.0  1
 BWF  Var_02  C8   C9   N5   C6    -11.43  30.0  1
 BWF  Var_03  C9   C8   C7   C6    -37.60  30.0  1
 BWF  Var_04  C9   N5   C1   O3    173.30  30.0  2
 BWF  Var_05  C13  C12  C10  C6   -176.30   0.0  2
 BWF  Var_06  O14  C13  C12  C10   177.66  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BWF  chir_01  C6  N5  C7  C10  negativ

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
 BWF  plan-1  C1   0.020
 BWF  plan-1  O3   0.020
 BWF  plan-1  N5   0.020
 BWF  plan-1  O1   0.020
 BWF  plan-2  C12  0.020
 BWF  plan-2  C13  0.020
 BWF  plan-2  O14  0.020
 BWF  plan-2  O16  0.020
 BWF  plan-3  C6   0.020
 BWF  plan-3  C10  0.020
 BWF  plan-3  O11  0.020
 BWF  plan-3  C12  0.020
 BWF  plan-3  C13  0.020
 BWF  plan-3  H10  0.020

