# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 17:23:14 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: (1R,5S)-6-oxabicyclo[3.1.0]hexane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1C[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
 3ZS  3ZS  (1R,5S)-6-oxabicyclo[3.1.0]hexane  ligand  14  6  .  2022-09-22  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_3ZS
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
 3ZS  C01  C  CH2   0  -0.455   0.7642  -1.2250   0.1790
 3ZS  C02  C  CH2   0  -0.467   1.5402   0.0068  -0.3192
 3ZS  C03  C  CH2   0  -0.455   0.7486   1.2225   0.1937
 3ZS  C04  C  CH1   0  -0.025  -0.6675   0.7179   0.2995
 3ZS  C05  C  CH1   0  -0.025  -0.6580  -0.7395   0.2906
 3ZS  O06  O  O2    0  -0.499  -1.1028  -0.0067  -0.8475
 3ZS  H1   H  HCH2  0   0.242   0.8738  -2.0888  -0.4794
 3ZS  H2   H  HCH2  0   0.234   1.1001  -1.5273   1.1740
 3ZS  H3   H  HCH2  0   0.240   2.5718   0.0115   0.0312
 3ZS  H4   H  HCH2  0   0.235   1.5758   0.0135  -1.4087
 3ZS  H5   H  HCH2  0   0.234   1.0810   1.5168   1.1924
 3ZS  H6   H  HCH2  0   0.242   0.8473   2.0954  -0.4544
 3ZS  H7   H  HCH1  0   0.249  -1.4289   1.3007   0.8110
 3ZS  H8   H  HCH1  0   0.249  -1.4125  -1.3374   0.7948

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
 3ZS  C01  C05  single  1.507  0.020  1.507
 3ZS  C01  C02  single  1.539  0.020  1.539
 3ZS  C05  O06  single  1.425  0.020  1.425
 3ZS  C05  C04  single  1.457  0.020  1.457
 3ZS  O06  C04  single  1.425  0.020  1.425
 3ZS  C02  C03  single  1.539  0.020  1.539
 3ZS  C04  C03  single  1.507  0.020  1.507
 3ZS  C01  H1   single  0.970  0.020  1.090
 3ZS  C01  H2   single  0.970  0.020  1.090
 3ZS  C02  H3   single  0.970  0.020  1.090
 3ZS  C02  H4   single  0.970  0.020  1.090
 3ZS  C03  H5   single  0.970  0.020  1.090
 3ZS  C03  H6   single  0.970  0.020  1.090
 3ZS  C04  H7   single  0.970  0.020  1.090
 3ZS  C05  H8   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
 3ZS  H2   C01  H1   107.42  3.000
 3ZS  H2   C01  C05  108.16  3.000
 3ZS  H1   C01  C05  113.23  3.000
 3ZS  H2   C01  C02  111.17  3.000
 3ZS  H1   C01  C02  112.81  3.000
 3ZS  C05  C01  C02  104.01  3.000
 3ZS  H4   C02  H3   106.89  3.000
 3ZS  H4   C02  C03  110.18  3.000
 3ZS  H3   C02  C03  112.12  3.000
 3ZS  H4   C02  C01  110.18  3.000
 3ZS  H3   C02  C01  112.14  3.000
 3ZS  C03  C02  C01  105.37  3.000
 3ZS  H6   C03  H5   107.44  3.000
 3ZS  H6   C03  C04  113.23  3.000
 3ZS  H5   C03  C04  108.17  3.000
 3ZS  H6   C03  C02  112.79  3.000
 3ZS  H5   C03  C02  111.15  3.000
 3ZS  C04  C03  C02  104.02  3.000
 3ZS  H7   C04  O06  115.95  3.000
 3ZS  H7   C04  C05  122.93  3.000
 3ZS  O06  C04  C05   59.24  3.000
 3ZS  H7   C04  C03  120.79  3.000
 3ZS  O06  C04  C03  113.63  3.000
 3ZS  C05  C04  C03  109.17  3.000
 3ZS  H8   C05  O06  115.90  3.000
 3ZS  H8   C05  C04  122.87  3.000
 3ZS  O06  C05  C04   59.24  3.000
 3ZS  H8   C05  C01  120.82  3.000
 3ZS  C04  C05  C01  109.19  3.000
 3ZS  O06  C05  C01  113.65  3.000
 3ZS  C05  O06  C04   61.52  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
 3ZS  Var_01  C04  C03  C02  C01  -27.62  30.0  1
 3ZS  Var_02  O06  C05  C01  C02   46.66  30.0  1
 3ZS  Var_03  C05  C04  C03  C02   17.30  30.0  1
 3ZS  Var_04  C05  C01  C02  C03   27.62  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
 3ZS  chir_01  C04  C05  O06  C03  both
 3ZS  chir_02  C05  O06  C04  C01  both

