# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 14:59:01 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  24  14  .  2021-08-04  2021-08-04  
;
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  -0.346  -0.0500   0.6737  -0.3632
 4TE  C02  C  CH1    0  -0.020  -1.2296   0.6620   0.6291
 4TE  C03  C  CH1    0  -0.208  -2.5563   0.3289  -0.0796
 4TE  C04  C  CH2    0  -0.450  -2.3114  -1.1600  -0.4214
 4TE  C05  C  CH1    0  -0.013  -0.9739  -1.4192   0.2956
 4TE  C06  C  CH1    0  -0.362   0.1733  -0.8620  -0.5458
 4TE  C07  C  C      0   0.429   1.5742  -1.3596  -0.1526
 4TE  O08  O  OC    -1  -0.630   2.5085  -0.9363  -0.8651
 4TE  O09  O  O      0  -0.606   1.6761  -2.1715   0.7879
 4TE  O10  O  O2     0  -0.498  -1.0211  -0.5155   1.3950
 4TE  C11  C  CH3    0  -0.675  -2.9627   1.2120  -1.2457
 4TE  C12  C  C      0   0.420   1.1566   1.4607   0.1725
 4TE  O13  O  OC    -1  -0.627   1.6704   2.3000  -0.5975
 4TE  O14  O  O      0  -0.617   1.5047   1.2360   1.3490
 4TE  H1   H  HCH1   0   0.207  -0.3502   1.1243  -1.3106
 4TE  H2   H  HCH1   0   0.215  -1.2859   1.5349   1.2822
 4TE  H3   H  HCH1   0   0.228  -3.3437   0.3962   0.6783
 4TE  H4   H  HCH2   0   0.232  -3.1102  -1.8017  -0.0449
 4TE  H5   H  HCH2   0   0.220  -2.2334  -1.3313  -1.4977
 4TE  H6   H  HCH1   0   0.211  -0.8269  -2.4389   0.6477
 4TE  H7   H  HCH1   0   0.220   0.0336  -1.1226  -1.6003
 4TE  H9   H  HCH3   0   0.219  -2.2685   1.1377  -2.0838
 4TE  H10  H  HCH3   0   0.228  -3.9487   0.9288  -1.6174
 4TE  H11  H  HCH3   0   0.222  -3.0157   2.2618  -0.9502

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  deloc   1.247  0.020  1.247
 4TE  O09  C07  deloc   1.247  0.020  1.247
 4TE  C12  O13  deloc   1.250  0.020  1.250
 4TE  C12  C01  single  1.537  0.020  1.537
 4TE  O10  C02  single  1.420  0.020  1.420
 4TE  O10  C05  single  1.424  0.020  1.424
 4TE  C07  O08  deloc   1.249  0.020  1.249
 4TE  C07  C06  single  1.538  0.020  1.538
 4TE  C02  C01  single  1.542  0.020  1.542
 4TE  C02  C03  single  1.541  0.020  1.541
 4TE  C05  C06  single  1.528  0.020  1.528
 4TE  C05  C04  single  1.540  0.020  1.540
 4TE  C01  C06  single  1.563  0.020  1.563
 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  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

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  107.89  3.000
 4TE  H1   C01  C06  110.10  3.000
 4TE  C12  C01  C06  115.59  3.000
 4TE  H1   C01  C02  110.58  3.000
 4TE  C06  C01  C02  100.20  3.000
 4TE  C12  C01  C02  112.35  3.000
 4TE  H2   C02  O10  110.37  3.000
 4TE  H2   C02  C03  113.81  3.000
 4TE  O10  C02  C03  101.26  3.000
 4TE  H2   C02  C01  114.74  3.000
 4TE  C03  C02  C01  111.38  3.000
 4TE  O10  C02  C01  103.95  3.000
 4TE  H3   C03  C11  107.66  3.000
 4TE  H3   C03  C04  109.02  3.000
 4TE  C11  C03  C04  115.63  3.000
 4TE  H3   C03  C02  106.71  3.000
 4TE  C11  C03  C02  117.27  3.000
 4TE  C04  C03  C02   99.98  3.000
 4TE  H5   C04  H4   107.44  3.000
 4TE  H5   C04  C05  111.74  3.000
 4TE  H4   C04  C05  112.10  3.000
 4TE  H5   C04  C03  112.32  3.000
 4TE  H4   C04  C03  111.95  3.000
 4TE  C05  C04  C03  101.34  3.000
 4TE  H6   C05  O10  110.44  3.000
 4TE  H6   C05  C06  114.73  3.000
 4TE  O10  C05  C06  102.63  3.000
 4TE  H6   C05  C04  115.19  3.000
 4TE  C06  C05  C04  109.54  3.000
 4TE  O10  C05  C04  102.93  3.000
 4TE  H7   C06  C07  106.58  3.000
 4TE  H7   C06  C05  110.35  3.000
 4TE  C07  C06  C05  115.16  3.000
 4TE  H7   C06  C01  109.16  3.000
 4TE  C05  C06  C01  100.76  3.000
 4TE  C07  C06  C01  114.72  3.000
 4TE  O09  C07  O08  126.16  3.000
 4TE  O08  C07  C06  115.21  3.000
 4TE  O09  C07  C06  118.56  3.000
 4TE  C05  O10  C02   96.59  3.000
 4TE  H11  C11  H10  107.33  3.000
 4TE  H11  C11  H9   107.71  3.000
 4TE  H10  C11  H9   107.20  3.000
 4TE  H11  C11  C03  111.37  3.000
 4TE  H10  C11  C03  110.65  3.000
 4TE  H9   C11  C03  112.35  3.000
 4TE  O14  C12  O13  125.98  3.000
 4TE  O13  C12  C01  116.87  3.000
 4TE  O14  C12  C01  117.11  3.000

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-2  C01  0.020
 4TE  plan-2  C12  0.020
 4TE  plan-2  O13  0.020
 4TE  plan-2  O14  0.020

