# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 10:09:05 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1C[C@@H]2O[C@H]1[C@H]([C@H]2C(O)=O)C(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
 4TE  4TE  '(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid'  ligand  26  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4TE
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
 4TE  C01  C  CH1   0  -0.375  -0.0896   0.7929  -0.2901
 4TE  C02  C  CH1   0  -0.019  -1.2370   0.5847   0.7106
 4TE  C03  C  CH1   0  -0.221  -2.5444   0.2432  -0.0230
 4TE  C04  C  CH2   0  -0.454  -2.2067  -1.1732  -0.5444
 4TE  C05  C  CH1   0  -0.029  -0.8452  -1.4200   0.1202
 4TE  C06  C  CH1   0  -0.368   0.2502  -0.6702  -0.6874
 4TE  C07  C  C     0   0.552   1.5953  -1.1593  -0.2227
 4TE  O08  O  OH1   0  -0.586   2.1329  -2.0121  -1.0843
 4TE  O09  O  O     0  -0.439   2.1034  -0.8705   0.8317
 4TE  O10  O  O2    0  -0.478  -0.9041  -0.6595   1.3122
 4TE  C11  C  CH3   0  -0.679  -3.0227   1.2307  -1.0717
 4TE  C12  C  C     0   0.562   1.0623   1.6005   0.2556
 4TE  O13  O  OH1   0  -0.598   2.0376   1.6948  -0.6419
 4TE  O14  O  O     0  -0.430   1.0862   2.1549   1.3238
 4TE  H1   H  HCH1  0   0.314  -0.4230   1.3325  -1.1805
 4TE  H2   H  HCH1  0   0.256  -1.3337   1.3658   1.4628
 4TE  H3   H  HCH1  0   0.255  -3.3173   0.1649   0.7460
 4TE  H4   H  HCH2  0   0.259  -2.9404  -1.9125  -0.2233
 4TE  H5   H  HCH2  0   0.243  -2.1459  -1.2229  -1.6332
 4TE  H6   H  HCH1  0   0.269  -0.6163  -2.4636   0.3356
 4TE  H7   H  HCH1  0   0.302   0.1406  -0.8374  -1.7579
 4TE  H8   H  HOH1  0   0.483   2.9684  -2.3569  -0.7336
 4TE  H9   H  HCH3  0   0.222  -2.3475   1.2924  -1.9265
 4TE  H10  H  HCH3  0   0.242  -3.9975   0.9310  -1.4571
 4TE  H11  H  HCH3  0   0.235  -3.1296   2.2334  -0.6546
 4TE  H12  H  HOH1  0   0.483   2.7729   2.2148  -0.2843

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
 4TE  O14  C12  double  1.204  0.020  1.204
 4TE  O09  C07  double  1.206  0.020  1.206
 4TE  C12  O13  single  1.329  0.020  1.329
 4TE  C12  C01  single  1.509  0.020  1.509
 4TE  O10  C02  single  1.421  0.020  1.421
 4TE  O10  C05  single  1.415  0.020  1.415
 4TE  C07  O08  single  1.326  0.020  1.326
 4TE  C07  C06  single  1.505  0.020  1.505
 4TE  C02  C01  single  1.537  0.020  1.537
 4TE  C02  C03  single  1.538  0.020  1.538
 4TE  C05  C06  single  1.554  0.020  1.554
 4TE  C05  C04  single  1.535  0.020  1.535
 4TE  C01  C06  single  1.554  0.020  1.554
 4TE  C03  C04  single  1.547  0.020  1.547
 4TE  C03  C11  single  1.518  0.020  1.518
 4TE  C01  H1   single  0.970  0.020  1.090
 4TE  C02  H2   single  0.970  0.020  1.090
 4TE  C03  H3   single  0.970  0.020  1.090
 4TE  C04  H4   single  0.970  0.020  1.090
 4TE  C04  H5   single  0.970  0.020  1.090
 4TE  C05  H6   single  0.970  0.020  1.090
 4TE  C06  H7   single  0.970  0.020  1.090
 4TE  O08  H8   single  0.850  0.020  0.980
 4TE  C11  H9   single  0.970  0.020  1.090
 4TE  C11  H10  single  0.970  0.020  1.090
 4TE  C11  H11  single  0.970  0.020  1.090
 4TE  O13  H12  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
 4TE  H1   C01  C12  105.26  3.000
 4TE  H1   C01  C06  108.86  3.000
 4TE  C12  C01  C06  115.43  3.000
 4TE  H1   C01  C02  111.69  3.000
 4TE  C06  C01  C02  101.67  3.000
 4TE  C12  C01  C02  114.01  3.000
 4TE  H2   C02  O10  110.88  3.000
 4TE  H2   C02  C03  114.42  3.000
 4TE  O10  C02  C03  101.93  3.000
 4TE  H2   C02  C01  114.78  3.000
 4TE  C03  C02  C01  110.75  3.000
 4TE  O10  C02  C01  102.67  3.000
 4TE  H3   C03  C11  108.05  3.000
 4TE  H3   C03  C04  109.02  3.000
 4TE  C11  C03  C04  115.57  3.000
 4TE  H3   C03  C02  106.35  3.000
 4TE  C11  C03  C02  116.95  3.000
 4TE  C04  C03  C02  100.28  3.000
 4TE  H5   C04  H4   107.48  3.000
 4TE  H5   C04  C05  112.03  3.000
 4TE  H4   C04  C05  111.13  3.000
 4TE  H5   C04  C03  112.96  3.000
 4TE  H4   C04  C03  112.02  3.000
 4TE  C05  C04  C03  101.24  3.000
 4TE  H6   C05  O10  110.91  3.000
 4TE  H6   C05  C06  114.62  3.000
 4TE  O10  C05  C06  101.99  3.000
 4TE  H6   C05  C04  115.20  3.000
 4TE  C06  C05  C04  108.82  3.000
 4TE  O10  C05  C04  103.97  3.000
 4TE  H7   C06  C07  110.10  3.000
 4TE  H7   C06  C05  111.46  3.000
 4TE  C07  C06  C05  108.23  3.000
 4TE  H7   C06  C01  111.95  3.000
 4TE  C05  C06  C01   99.63  3.000
 4TE  C07  C06  C01  115.00  3.000
 4TE  O09  C07  O08  123.46  3.000
 4TE  O08  C07  C06  111.77  3.000
 4TE  O09  C07  C06  124.67  3.000
 4TE  H8   O08  C07  110.07  3.000
 4TE  C05  O10  C02   97.10  3.000
 4TE  H11  C11  H10  107.46  3.000
 4TE  H11  C11  H9   107.95  3.000
 4TE  H10  C11  H9   106.97  3.000
 4TE  H11  C11  C03  111.38  3.000
 4TE  H10  C11  C03  110.31  3.000
 4TE  H9   C11  C03  112.53  3.000
 4TE  O14  C12  O13  123.52  3.000
 4TE  O13  C12  C01  110.73  3.000
 4TE  O14  C12  C01  125.63  3.000
 4TE  H12  O13  C12  110.23  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
 4TE  CONST_01  H12  O13  C12  C01  180.00  0.0  0
 4TE  CONST_02  H8   O08  C07  C06  180.00  0.0  0

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
 4TE  chir_01  C01  C12  C02  C06  positiv
 4TE  chir_02  C02  O10  C01  C03  negativ
 4TE  chir_03  C03  C02  C04  C11  positiv
 4TE  chir_04  C05  O10  C06  C04  positiv
 4TE  chir_05  C06  C07  C05  C01  negativ

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
 4TE  plan-1  C06  0.020
 4TE  plan-1  C07  0.020
 4TE  plan-1  O08  0.020
 4TE  plan-1  O09  0.020
 4TE  plan-1  H8   0.020
 4TE  plan-2  C01  0.020
 4TE  plan-2  C12  0.020
 4TE  plan-2  O13  0.020
 4TE  plan-2  O14  0.020
 4TE  plan-2  H12  0.020

