# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 21:28:02 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[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
 ENL  ENL  '(1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid'  ligand  21  13  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ENL
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
 ENL  O2   O  O      0  -0.608  -1.0703   2.1523   1.0549
 ENL  C8   C  C      0   0.429  -1.1481   1.4619   0.0193
 ENL  O5   O  OC    -1  -0.630  -2.1795   1.2573  -0.6537
 ENL  C4   C  CH1    0  -0.360   0.1403   0.8496  -0.5535
 ENL  C6   C  CH1    0  -0.018   1.4056   1.0779   0.2743
 ENL  C5   C  CH2    0  -0.447   2.6469   0.8213  -0.5954
 ENL  O1   O  O2     0  -0.496   1.4171  -0.0346   1.1604
 ENL  C3   C  CH1    0  -0.337   0.1305  -0.7077  -0.6681
 ENL  C7   C  C      0   0.415  -1.1250  -1.4063  -0.1248
 ENL  O4   O  O      0  -0.617  -1.3461  -1.3025   1.0981
 ENL  O3   O  OC    -1  -0.628  -1.8034  -2.0684  -0.9397
 ENL  C2   C  CH1    0  -0.027   1.3864  -1.0427   0.1618
 ENL  C1   C  CH2    0  -0.445   2.6400  -0.7231  -0.6675
 ENL  H4   H  HCH1   0   0.224   0.2659   1.2785  -1.5533
 ENL  H6   H  HCH1   0   0.213   1.4205   2.0106   0.8358
 ENL  H5   H  HCH2   0   0.225   2.5757   1.2988  -1.5733
 ENL  H5A  H  HCH2   0   0.231   3.5517   1.1959  -0.1137
 ENL  H3   H  HCH1   0   0.202   0.2804  -1.0146  -1.7061
 ENL  H2   H  HCH1   0   0.219   1.3862  -2.0324   0.6209
 ENL  H1   H  HCH2   0   0.225   2.5761  -1.1092  -1.6853
 ENL  H1A  H  HCH2   0   0.231   3.5336  -1.1499  -0.2088

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
 ENL  O2  C8   deloc   1.247  0.020  1.247
 ENL  C8  O5   deloc   1.248  0.020  1.248
 ENL  C8  C4   single  1.537  0.020  1.537
 ENL  C4  C6   single  1.529  0.020  1.529
 ENL  C4  C3   single  1.562  0.020  1.562
 ENL  C6  C5   single  1.537  0.020  1.537
 ENL  C6  O1   single  1.422  0.020  1.422
 ENL  C5  C1   single  1.546  0.020  1.546
 ENL  O1  C2   single  1.419  0.020  1.419
 ENL  C3  C7   single  1.536  0.020  1.536
 ENL  C3  C2   single  1.542  0.020  1.542
 ENL  C7  O4   deloc   1.247  0.020  1.247
 ENL  C7  O3   deloc   1.250  0.020  1.250
 ENL  C2  C1   single  1.537  0.020  1.537
 ENL  C4  H4   single  0.970  0.020  1.090
 ENL  C6  H6   single  0.970  0.020  1.090
 ENL  C5  H5   single  0.970  0.020  1.090
 ENL  C5  H5A  single  0.970  0.020  1.090
 ENL  C3  H3   single  0.970  0.020  1.090
 ENL  C2  H2   single  0.970  0.020  1.090
 ENL  C1  H1   single  0.970  0.020  1.090
 ENL  C1  H1A  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
 ENL  C4   C8  O5  115.23  3.000
 ENL  C4   C8  O2  118.53  3.000
 ENL  O5   C8  O2  126.15  3.000
 ENL  H4   C4  C3  108.92  3.000
 ENL  H4   C4  C6  109.92  3.000
 ENL  C3   C4  C6  101.18  3.000
 ENL  H4   C4  C8  106.28  3.000
 ENL  C3   C4  C8  114.79  3.000
 ENL  C6   C4  C8  115.62  3.000
 ENL  H6   C6  O1  110.41  3.000
 ENL  H6   C6  C5  115.07  3.000
 ENL  O1   C6  C5  102.44  3.000
 ENL  H6   C6  C4  114.73  3.000
 ENL  O1   C6  C4  103.12  3.000
 ENL  C5   C6  C4  109.69  3.000
 ENL  H5A  C5  H5  107.43  3.000
 ENL  H5A  C5  C1  111.54  3.000
 ENL  H5   C5  C1  113.28  3.000
 ENL  H5A  C5  C6  111.25  3.000
 ENL  H5   C5  C6  112.43  3.000
 ENL  C1   C5  C6  100.93  3.000
 ENL  C2   O1  C6   96.73  3.000
 ENL  H3   C3  C2  109.78  3.000
 ENL  H3   C3  C7  108.69  3.000
 ENL  C2   C3  C7  112.12  3.000
 ENL  H3   C3  C4  110.42  3.000
 ENL  C2   C3  C4   99.91  3.000
 ENL  C7   C3  C4  115.64  3.000
 ENL  O3   C7  O4  125.95  3.000
 ENL  O3   C7  C3  116.99  3.000
 ENL  O4   C7  C3  117.00  3.000
 ENL  H2   C2  C1  114.58  3.000
 ENL  H2   C2  C3  115.05  3.000
 ENL  C1   C2  C3  109.20  3.000
 ENL  H2   C2  O1  110.38  3.000
 ENL  C1   C2  O1  102.38  3.000
 ENL  C3   C2  O1  104.00  3.000
 ENL  H1A  C1  H1  107.57  3.000
 ENL  H1A  C1  C2  111.09  3.000
 ENL  H1   C1  C2  112.47  3.000
 ENL  H1A  C1  C5  111.55  3.000
 ENL  H1   C1  C5  113.42  3.000
 ENL  C2   C1  C5  100.73  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
 ENL  Var_01  C2  C1  C5  C6  0.63  30.0  1

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
 ENL  chir_01  C4  C8  C6  C3  negativ
 ENL  chir_02  C6  O1  C4  C5  positiv
 ENL  chir_03  C3  C4  C7  C2  positiv
 ENL  chir_04  C2  O1  C1  C3  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
 ENL  plan-1  O2  0.020
 ENL  plan-1  C8  0.020
 ENL  plan-1  O5  0.020
 ENL  plan-1  C4  0.020
 ENL  plan-2  C3  0.020
 ENL  plan-2  C7  0.020
 ENL  plan-2  O4  0.020
 ENL  plan-2  O3  0.020

