# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 22:30:28 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(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
 J01  J01  '(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid'  ligand  22  14  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_J01
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
 J01  O2    O  O      0  -0.413   3.8919   3.6181  -2.2325
 J01  C5    C  C      0   0.494   3.2845   3.6554  -1.1979
 J01  C4    C  C      0  -0.645   2.1414   4.4773  -0.6149
 J01  C3    C  C      0   0.200   2.1704   3.4276   0.5042
 J01  N1    N  N      0  -0.441   3.3806   2.8706  -0.0603
 J01  O1    O  O      0  -0.474   1.2060   2.3957   0.3817
 J01  C1    C  CR5    0   0.378   1.8127   1.2213   0.0530
 J01  C2    C  CR15   0  -0.335   3.3167   1.4239  -0.0225
 J01  C8    C  C      0   0.444   3.9818   0.8193   1.2406
 J01  O5    O  O      0  -0.584   4.0501   1.5677   2.2277
 J01  O4    O  OC    -1  -0.594   4.3308  -0.3677   1.1389
 J01  C6    C  C1     0  -0.433   1.1469   0.0870  -0.1408
 J01  C7    C  CH2    0  -0.202  -0.3379  -0.0812  -0.0587
 J01  O3    O  OH1    0  -0.668  -0.9549  -0.2173  -1.3290
 J01  H4C1  H  H      0   0.297   2.4000   5.4926  -0.3160
 J01  H4C2  H  H      0   0.303   1.2370   4.4915  -1.2224
 J01  H3    H  H      0   0.262   2.2202   3.7677   1.5375
 J01  H2    H  HCR5   0   0.290   3.7327   0.9947  -0.9343
 J01  H6    H  H      0   0.252   1.7398  -0.7844  -0.3947
 J01  H7C1  H  HCH2   0   0.226  -0.8013   0.7853   0.4132
 J01  H7C2  H  HCH2   0   0.203  -0.5688  -0.9454   0.5765
 J01  HA    H  HOH1   0   0.444  -0.5935  -1.0028  -1.7506

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
 J01  O2  C5    double  1.200  0.020  1.200
 J01  C5  C4    single  1.524  0.020  1.524
 J01  C5  N1    single  1.385  0.020  1.385
 J01  C4  C3    single  1.535  0.020  1.535
 J01  C4  H4C1  single  0.970  0.020  1.090
 J01  C4  H4C2  single  0.970  0.020  1.090
 J01  C3  N1    single  1.447  0.020  1.447
 J01  C3  O1    single  1.418  0.020  1.418
 J01  C3  H3    single  0.970  0.020  1.090
 J01  N1  C2    single  1.449  0.020  1.449
 J01  O1  C1    single  1.362  0.020  1.362
 J01  C1  C2    single  1.519  0.020  1.519
 J01  C1  C6    double  1.330  0.020  1.330
 J01  C2  C8    single  1.550  0.020  1.550
 J01  C2  H2    single  0.970  0.020  1.090
 J01  C8  O5    deloc   1.241  0.020  1.241
 J01  C8  O4    deloc   1.241  0.020  1.241
 J01  C6  C7    single  1.496  0.020  1.496
 J01  C6  H6    single  0.930  0.020  1.080
 J01  C7  O3    single  1.419  0.020  1.419
 J01  C7  H7C1  single  0.970  0.020  1.090
 J01  C7  H7C2  single  0.970  0.020  1.090
 J01  O3  HA    single  0.850  0.020  0.980

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
 J01  N1    C5  C4     92.49  3.000
 J01  N1    C5  O2    130.93  3.000
 J01  C4    C5  O2    136.56  3.000
 J01  H4C2  C4  H4C1  109.74  3.000
 J01  H4C2  C4  C3    115.54  3.000
 J01  H4C1  C4  C3    115.65  3.000
 J01  H4C2  C4  C5    114.61  3.000
 J01  H4C1  C4  C5    115.44  3.000
 J01  C3    C4  C5     84.02  3.000
 J01  H3    C3  O1    109.90  3.000
 J01  H3    C3  N1    116.88  3.000
 J01  O1    C3  N1    104.78  3.000
 J01  H3    C3  C4    118.64  3.000
 J01  O1    C3  C4    114.96  3.000
 J01  N1    C3  C4     89.69  3.000
 J01  C2    N1  C3    109.71  3.000
 J01  C2    N1  C5    125.74  3.000
 J01  C3    N1  C5     92.54  3.000
 J01  C1    O1  C3    110.21  3.000
 J01  C6    C1  C2    127.03  3.000
 J01  C6    C1  O1    123.21  3.000
 J01  C2    C1  O1    109.75  3.000
 J01  H2    C2  C8    111.36  3.000
 J01  H2    C2  C1    111.52  3.000
 J01  C8    C2  C1    109.40  3.000
 J01  H2    C2  N1    110.76  3.000
 J01  C8    C2  N1    113.07  3.000
 J01  C1    C2  N1    100.26  3.000
 J01  O4    C8  O5    128.79  3.000
 J01  O4    C8  C2    115.26  3.000
 J01  O5    C8  C2    115.89  3.000
 J01  H6    C6  C7    117.72  3.000
 J01  H6    C6  C1    116.49  3.000
 J01  C7    C6  C1    125.79  3.000
 J01  H7C2  C7  H7C1  106.62  3.000
 J01  H7C2  C7  O3    110.57  3.000
 J01  H7C1  C7  O3    106.20  3.000
 J01  H7C2  C7  C6    109.22  3.000
 J01  H7C1  C7  C6    110.87  3.000
 J01  O3    C7  C6    113.15  3.000
 J01  HA    O3  C7    107.90  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
 J01  CONST_01  C3    N1  C5  C4    0.00   0.0  0
 J01  CONST_03  C3    C4  C5  O2  180.00   0.0  0
 J01  CONST_04  C3    N1  C5  O2  180.00   0.0  0
 J01  Var_01    C2    C1  O1  C3    1.80  30.0  1
 J01  Var_02    H4C1  C4  C5  N1  107.25  30.0  1
 J01  Var_03    C7    C6  C1  O1    1.19  30.0  2
 J01  Var_04    O3    C7  C6  C1  105.57  30.0  3

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
 J01  chir_01  C3  C4  N1  O1  positiv
 J01  chir_02  C2  N1  C1  C8  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
 J01  plan-1  O2  0.020
 J01  plan-1  C5  0.020
 J01  plan-1  C4  0.020
 J01  plan-1  C3  0.020
 J01  plan-1  N1  0.020
 J01  plan-1  C2  0.020
 J01  plan-2  C2  0.020
 J01  plan-2  C8  0.020
 J01  plan-2  O5  0.020
 J01  plan-2  O4  0.020

