# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 20:49:26 2022
#   Inital geometry file: a 85 line input string
#   Ligand name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(O)=O)[C@H]3CCCO3
#
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
 FPM  FPM  '(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid'  ligand  33  19  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FPM
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
 FPM  C2    C  CR5    0  -0.197  -1.2677  -0.1381  -0.2799
 FPM  C6    C  C      0  -0.429   2.3438   0.5886  -0.5939
 FPM  C5    C  C      0  -0.188   1.0385   0.8500   0.1806
 FPM  C7    C  C      0   0.507   1.9642  -0.8871  -0.4514
 FPM  N4    N  N      0  -0.478   0.8763  -0.5859   0.3404
 FPM  C3    C  CR5    0   0.173  -0.4569  -1.0613   0.2577
 FPM  S1    S  S2     0   0.101  -0.4575   1.3726  -0.7349
 FPM  C31   C  C      0   0.374  -0.8068  -2.4431   0.7409
 FPM  O7    O  O      0  -0.414   2.3878  -1.9266  -0.8779
 FPM  C61   C  CH1    0   0.065   3.6320   1.0593   0.0537
 FPM  O62   O  OH1    0  -0.668   3.5794   2.4702   0.0230
 FPM  C62   C  CH3    0  -0.692   4.8519   0.5125  -0.6697
 FPM  C14   C  CH1    0  -0.000  -2.7451  -0.2041  -0.5453
 FPM  C15   C  CH2    0  -0.478  -3.5811  -0.0013   0.7240
 FPM  C16   C  CH2    0  -0.502  -3.7982   1.5065   0.7355
 FPM  C17   C  CH2    0  -0.158  -3.9082   1.8186  -0.7486
 FPM  O18   O  O2     0  -0.508  -3.0946   0.8597  -1.4190
 FPM  O32   O  OC    -1  -0.585   0.1178  -3.0780   1.2757
 FPM  O31   O  O      0  -0.582  -1.9844  -2.8082   0.5596
 FPM  H6    H  H      0   0.307   2.3007   0.9068  -1.6391
 FPM  H5    H  H      0   0.291   1.1256   1.4118   1.1122
 FPM  H61   H  HCH1   0   0.212   3.6513   0.7017   1.0936
 FPM  HO62  H  HOH1   0   0.454   4.3555   2.8119   0.4788
 FPM  H162  H  HCH3   0   0.240   5.7688   0.8856  -0.2101
 FPM  H262  H  HCH3   0   0.236   4.8825  -0.5760  -0.6223
 FPM  H362  H  HCH3   0   0.229   4.8518   0.8073  -1.7204
 FPM  H14   H  HCH1   0   0.261  -2.9796  -1.1560  -1.0232
 FPM  H115  H  HCH2   0   0.243  -4.5321  -0.5288   0.6260
 FPM  H215  H  HCH2   0   0.257  -3.0809  -0.3808   1.6118
 FPM  H116  H  HCH2   0   0.252  -4.6916   1.8050   1.2833
 FPM  H216  H  HCH2   0   0.239  -2.9450   2.0206   1.1821
 FPM  H117  H  HCH2   0   0.211  -4.9450   1.7281  -1.0919
 FPM  H217  H  HCH2   0   0.227  -3.5561   2.8207  -1.0022

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
 FPM  C16  C17   single  1.521  0.020  1.521
 FPM  C16  C15   single  1.523  0.020  1.523
 FPM  C17  O18   single  1.425  0.020  1.425
 FPM  O31  C31   deloc   1.246  0.020  1.246
 FPM  C15  C14   single  1.533  0.020  1.533
 FPM  O18  C14   single  1.420  0.020  1.420
 FPM  C14  C2    single  1.503  0.020  1.503
 FPM  C31  O32   deloc   1.243  0.020  1.243
 FPM  C31  C3    single  1.505  0.020  1.505
 FPM  C2   C3    double  1.341  0.020  1.341
 FPM  C2   S1    single  1.774  0.020  1.774
 FPM  C3   N4    single  1.418  0.020  1.418
 FPM  S1   C5    single  1.830  0.020  1.830
 FPM  N4   C7    single  1.379  0.020  1.379
 FPM  N4   C5    single  1.454  0.020  1.454
 FPM  O7   C7    double  1.201  0.020  1.201
 FPM  C7   C6    single  1.530  0.020  1.530
 FPM  C5   C6    single  1.540  0.020  1.540
 FPM  C6   C61   single  1.517  0.020  1.517
 FPM  C61  O62   single  1.412  0.020  1.412
 FPM  C61  C62   single  1.520  0.020  1.520
 FPM  C6   H6    single  0.970  0.020  1.090
 FPM  C5   H5    single  0.970  0.020  1.090
 FPM  C61  H61   single  0.970  0.020  1.090
 FPM  O62  HO62  single  0.850  0.020  0.980
 FPM  C62  H162  single  0.970  0.020  1.090
 FPM  C62  H262  single  0.970  0.020  1.090
 FPM  C62  H362  single  0.970  0.020  1.090
 FPM  C14  H14   single  0.970  0.020  1.090
 FPM  C15  H115  single  0.970  0.020  1.090
 FPM  C15  H215  single  0.970  0.020  1.090
 FPM  C16  H116  single  0.970  0.020  1.090
 FPM  C16  H216  single  0.970  0.020  1.090
 FPM  C17  H117  single  0.970  0.020  1.090
 FPM  C17  H217  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
 FPM  C14   C2   S1    116.19  3.000
 FPM  S1    C2   C3    114.39  3.000
 FPM  C14   C2   C3    129.42  3.000
 FPM  H6    C6   C61   110.57  3.000
 FPM  H6    C6   C7    111.09  3.000
 FPM  C61   C6   C7    118.04  3.000
 FPM  H6    C6   C5    113.45  3.000
 FPM  C61   C6   C5    116.90  3.000
 FPM  C7    C6   C5     84.64  3.000
 FPM  H5    C5   S1    110.19  3.000
 FPM  H5    C5   N4    115.06  3.000
 FPM  S1    C5   N4    104.23  3.000
 FPM  H5    C5   C6    116.68  3.000
 FPM  N4    C5   C6     88.98  3.000
 FPM  S1    C5   C6    119.32  3.000
 FPM  O7    C7   N4    132.17  3.000
 FPM  O7    C7   C6    135.57  3.000
 FPM  N4    C7   C6     92.21  3.000
 FPM  C3    N4   C7    129.43  3.000
 FPM  C7    N4   C5     93.70  3.000
 FPM  C3    N4   C5    115.45  3.000
 FPM  C31   C3   N4    120.51  3.000
 FPM  N4    C3   C2    111.16  3.000
 FPM  C31   C3   C2    128.32  3.000
 FPM  C5    S1   C2     90.10  3.000
 FPM  O31   C31  O32   128.03  3.000
 FPM  O32   C31  C3    115.74  3.000
 FPM  O31   C31  C3    116.23  3.000
 FPM  H61   C61  C62   108.60  3.000
 FPM  H61   C61  O62   110.24  3.000
 FPM  C62   C61  O62   112.26  3.000
 FPM  H61   C61  C6    108.53  3.000
 FPM  C62   C61  C6    111.52  3.000
 FPM  O62   C61  C6    105.61  3.000
 FPM  HO62  O62  C61   108.32  3.000
 FPM  H362  C62  H262  108.16  3.000
 FPM  H362  C62  H162  108.25  3.000
 FPM  H262  C62  H162  107.42  3.000
 FPM  H362  C62  C61   111.17  3.000
 FPM  H262  C62  C61   111.17  3.000
 FPM  H162  C62  C61   110.54  3.000
 FPM  H14   C14  O18   109.34  3.000
 FPM  H14   C14  C15   111.16  3.000
 FPM  O18   C14  C15   106.02  3.000
 FPM  H14   C14  C2    109.10  3.000
 FPM  O18   C14  C2    108.52  3.000
 FPM  C15   C14  C2    112.59  3.000
 FPM  H215  C15  H115  107.78  3.000
 FPM  H215  C15  C16   113.88  3.000
 FPM  H115  C15  C16   110.78  3.000
 FPM  H215  C15  C14   112.26  3.000
 FPM  H115  C15  C14   109.67  3.000
 FPM  C16   C15  C14   102.41  3.000
 FPM  H216  C16  H116  107.82  3.000
 FPM  H216  C16  C17   111.05  3.000
 FPM  H116  C16  C17   112.03  3.000
 FPM  H216  C16  C15   110.97  3.000
 FPM  H116  C16  C15   113.07  3.000
 FPM  C17   C16  C15   101.89  3.000
 FPM  H217  C17  H117  107.95  3.000
 FPM  H217  C17  O18   108.91  3.000
 FPM  H117  C17  O18   109.70  3.000
 FPM  H217  C17  C16   113.06  3.000
 FPM  H117  C17  C16   110.93  3.000
 FPM  O18   C17  C16   106.24  3.000
 FPM  C17   O18  C14   110.80  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
 FPM  CONST_02  C5   N4   C7   C6      0.00   0.0  0
 FPM  CONST_03  O7   C7   N4   C5    180.00   0.0  0
 FPM  Var_01    C7   N4   C3   C2   -103.48  30.0  1
 FPM  Var_02    C14  C2   S1   C5    168.32  30.0  1
 FPM  Var_03    C17  C16  C15  C14    34.71  30.0  1
 FPM  Var_04    C16  C17  O18  C14    13.88  30.0  1
 FPM  Var_05    O18  C17  C16  C15   -30.61  30.0  1
 FPM  Var_06    O31  C31  C3   C2      4.02  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
 FPM  chir_01  C6   C7   C5   C61  negativ
 FPM  chir_02  C5   S1   N4   C6   negativ
 FPM  chir_03  C61  O62  C62  C6   positiv
 FPM  chir_04  C14  O18  C15  C2   positiv

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
 FPM  plan-1  C6   0.020
 FPM  plan-1  C5   0.020
 FPM  plan-1  C7   0.020
 FPM  plan-1  N4   0.020
 FPM  plan-1  C3   0.020
 FPM  plan-1  O7   0.020
 FPM  plan-2  C3   0.020
 FPM  plan-2  C31  0.020
 FPM  plan-2  O32  0.020
 FPM  plan-2  O31  0.020

