# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 16:47:38 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: (1R,6S)-7-oxabicyclo[4.1.0]heptane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CC[C@@H]2O[C@@H]2C1
#
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
 7EX  7EX  (1R,6S)-7-oxabicyclo[4.1.0]heptane  ligand  17  7  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7EX
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
 7EX  C1   C  CH1   0  -0.001   0.9989   0.6683  -0.4652
 7EX  C2   C  CH2   0  -0.465  -0.2422   1.5015  -0.3022
 7EX  C3   C  CH2   0  -0.447  -1.3382   0.7688   0.4653
 7EX  C4   C  CH2   0  -0.444  -1.5835  -0.6075  -0.1406
 7EX  C5   C  CH2   0  -0.458  -0.3521  -1.5093  -0.0461
 7EX  C6   C  CH1   0  -0.019   0.9433  -0.7895  -0.3423
 7EX  O    O  O2    0  -0.503   1.4794   0.0196   0.7020
 7EX  H1   H  HCH1  0   0.241   1.7760   1.1055  -1.0916
 7EX  H2   H  HCH2  0   0.241   0.0125   2.4471   0.1849
 7EX  H3   H  HCH2  0   0.229  -0.6030   1.7573  -1.3030
 7EX  H4   H  HCH2  0   0.221  -1.0623   0.6718   1.5187
 7EX  H5   H  HCH2  0   0.235  -2.2544   1.3617   0.4394
 7EX  H6   H  HCH2  0   0.234  -2.4319  -1.0944   0.3443
 7EX  H7   H  HCH2  0   0.219  -1.8592  -0.4825  -1.1927
 7EX  H8   H  HCH2  0   0.236  -0.2820  -1.9540   0.9510
 7EX  H9   H  HCH2  0   0.236  -0.4516  -2.3435  -0.7433
 7EX  H10  H  HCH1  0   0.245   1.6964  -1.3741  -0.8685

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
 7EX  C6  C5   single  1.511  0.020  1.511
 7EX  C6  O    single  1.426  0.020  1.426
 7EX  C6  C1   single  1.464  0.020  1.464
 7EX  C5  C4   single  1.529  0.020  1.529
 7EX  O   C1   single  1.419  0.020  1.419
 7EX  C4  C3   single  1.524  0.020  1.524
 7EX  C1  C2   single  1.504  0.020  1.504
 7EX  C3  C2   single  1.525  0.020  1.525
 7EX  C1  H1   single  0.970  0.020  1.090
 7EX  C2  H2   single  0.970  0.020  1.090
 7EX  C2  H3   single  0.970  0.020  1.090
 7EX  C3  H4   single  0.970  0.020  1.090
 7EX  C3  H5   single  0.970  0.020  1.090
 7EX  C4  H6   single  0.970  0.020  1.090
 7EX  C4  H7   single  0.970  0.020  1.090
 7EX  C5  H8   single  0.970  0.020  1.090
 7EX  C5  H9   single  0.970  0.020  1.090
 7EX  C6  H10  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
 7EX  H1   C1  O   114.50  3.000
 7EX  H1   C1  C6  118.35  3.000
 7EX  O    C1  C6   59.24  3.000
 7EX  H1   C1  C2  115.38  3.000
 7EX  O    C1  C2  116.33  3.000
 7EX  C6   C1  C2  120.75  3.000
 7EX  H3   C2  H2  106.38  3.000
 7EX  H3   C2  C3  109.60  3.000
 7EX  H2   C2  C3  111.01  3.000
 7EX  H3   C2  C1  107.61  3.000
 7EX  H2   C2  C1  109.58  3.000
 7EX  C3   C2  C1  112.42  3.000
 7EX  H5   C3  H4  106.42  3.000
 7EX  H5   C3  C4  110.25  3.000
 7EX  H4   C3  C4  110.10  3.000
 7EX  H5   C3  C2  109.28  3.000
 7EX  H4   C3  C2  110.25  3.000
 7EX  C4   C3  C2  110.46  3.000
 7EX  H7   C4  H6  106.39  3.000
 7EX  H7   C4  C5  109.24  3.000
 7EX  H6   C4  C5  109.59  3.000
 7EX  H7   C4  C3  108.64  3.000
 7EX  H6   C4  C3  110.57  3.000
 7EX  C5   C4  C3  112.24  3.000
 7EX  H9   C5  H8  106.10  3.000
 7EX  H9   C5  C6  108.48  3.000
 7EX  H8   C5  C6  108.50  3.000
 7EX  H9   C5  C4  109.74  3.000
 7EX  H8   C5  C4  110.34  3.000
 7EX  C6   C5  C4  113.40  3.000
 7EX  H10  C6  O   113.49  3.000
 7EX  H10  C6  C5  115.58  3.000
 7EX  O    C6  C5  116.68  3.000
 7EX  H10  C6  C1  117.89  3.000
 7EX  O    C6  C1   58.81  3.000
 7EX  C5   C6  C1  121.55  3.000
 7EX  C6   O   C1   61.95  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
 7EX  Var_01  C4  C5  C6  C1    10.20  30.0  1
 7EX  Var_02  C5  C6  O   C1  -112.35  30.0  1
 7EX  Var_03  C4  C3  C2  C1   -51.09  30.0  1
 7EX  Var_04  C5  C4  C3  C2    62.80  30.0  1
 7EX  Var_05  C6  C5  C4  C3   -41.05  30.0  1
 7EX  Var_06  C6  C1  C2  C3    20.77  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
 7EX  chir_01  C1  C6  O   C2  both
 7EX  chir_02  C6  O   C1  C5  both

