# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 05:14:47 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 4,4'-[(3R,4R)-oxolane-3,4-diylbis(methylene)]bis(2-methoxyphenol)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(C[C@H]2COC[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O
#
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
 P5G  P5G  4,4'-[(3R,4R)-oxolane-3,4-diylbis(methylene)]bis(2-methoxyphenol)  ligand  49  25  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P5G
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
 P5G  C4   C  CR6   0   0.142  -2.8991  -0.7794   0.0155
 P5G  C5   C  CH2   0  -0.528  -1.4410  -0.6992   0.3806
 P5G  C6   C  CR15  0  -0.256  -0.6906   0.3386  -0.4530
 P5G  C7   C  CH2   0  -0.160  -1.2207   1.7669  -0.2740
 P5G  C8   C  CH2   0  -0.172   0.9424   1.9527   0.2703
 P5G  C10  C  CH2   0  -0.522   1.7066   0.0600  -1.2664
 P5G  C13  C  CR16  0  -0.332   5.3356   1.2003  -1.2036
 P5G  C15  C  CR6   0   0.312   5.0948  -0.6847   0.2687
 P5G  C17  C  CR16  0  -0.434   3.7511  -0.7604  -0.0553
 P5G  C20  C  CR6   0   0.261  -5.6044  -0.8415  -0.7312
 P5G  C11  C  CR6   0   0.133   3.1749   0.1432  -0.9546
 P5G  C12  C  CR16  0  -0.338   3.9815   1.1177  -1.5203
 P5G  C14  C  CR6   0   0.263   5.9023   0.3089  -0.3130
 P5G  C16  C  CH3   0  -0.431   5.0007  -2.5032   1.7979
 P5G  C18  C  CR16  0  -0.328  -3.3086  -1.4561  -1.1248
 P5G  C19  C  CR16  0  -0.329  -4.6486  -1.4886  -1.4947
 P5G  C2   C  CR6   0   0.311  -5.2044  -0.1571   0.4268
 P5G  C3   C  CR16  0  -0.446  -3.8662  -0.1355   0.7902
 P5G  C9   C  CR15  0  -0.261   0.8084   0.4697  -0.0934
 P5G  O1   O  O2    0  -0.491  -6.2091   0.4409   1.1058
 P5G  O2   O  O     0  -0.491  -0.0987   2.6091  -0.4241
 P5G  O3   O  OH1   0  -0.635   7.2171   0.4046  -0.0186
 P5G  O5   O  OH1   0  -0.636  -6.8995  -0.8839  -1.1136
 P5G  H52  H  HCH2  0   0.243  -1.3297  -0.4569   1.4419
 P5G  H51  H  HCH2  0   0.249  -0.9716  -1.6756   0.2346
 P5G  H6   H  HCR5  0   0.248  -0.7793   0.0575  -1.5080
 P5G  H72  H  HCH2  0   0.235  -1.9785   2.0477  -1.0065
 P5G  H71  H  HCH2  0   0.195  -1.6575   1.8906   0.7292
 P5G  H81  H  HCH2  0   0.208   0.8275   2.0893   1.3545
 P5G  H82  H  HCH2  0   0.231   1.8973   2.3926  -0.0240
 P5G  H9L  H  HCH2  0   0.243   1.4787   0.6956  -2.1272
 P5G  H10  H  HCH2  0   0.249   1.4458  -0.9613  -1.5617
 P5G  H9N  H  HCR6  0   0.260   5.9570   1.9652  -1.6528
 P5G  H17  H  HCR6  0   0.273   3.1270  -1.5276   0.3870
 P5G  H12  H  HCH3  0   0.229  -5.2071   2.0205   2.0196
 P5G  H13  H  HCH3  0   0.262  -6.8284   1.6195   2.6169
 P5G  H11  H  HCH3  0   0.230  -5.4524   0.5858   3.0413
 P5G  H9M  H  HCR6  0   0.245   3.5578   1.8283  -2.2197
 P5G  H16  H  HCH3  0   0.230   4.2023  -2.0706   2.4063
 P5G  H9O  H  HCH3  0   0.230   4.5639  -3.2239   1.1019
 P5G  H9P  H  HCH3  0   0.262   5.6983  -3.0229   2.4494
 P5G  H18  H  HCR6  0   0.243  -2.5802  -1.9718  -1.7393
 P5G  H19  H  HCR6  0   0.260  -4.9577  -2.0206  -2.3862
 P5G  H31  H  HCR6  0   0.272  -3.5561   0.3790   1.6914
 P5G  H9   H  HCR5  0   0.248   1.0511  -0.1522   0.7734
 P5G  H32  H  HOH1  0   0.470   7.4586  -0.2676   0.6300
 P5G  H53  H  HOH1  0   0.470  -7.4459  -0.3952  -0.4865
 P5G  O4   O  O2    0  -0.490   5.7424  -1.5063   1.1245
 P5G  C1   C  CH3   0  -0.430  -5.8929   1.2021   2.2536

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
 P5G  C16  O4   single    1.413  0.020  1.413
 P5G  O4   C15  single    1.352  0.020  1.352
 P5G  C15  C17  aromatic  1.384  0.020  1.384
 P5G  C15  C14  aromatic  1.406  0.020  1.406
 P5G  O3   C14  single    1.351  0.020  1.351
 P5G  C17  C11  aromatic  1.399  0.020  1.399
 P5G  C14  C13  aromatic  1.382  0.020  1.382
 P5G  C11  C10  single    1.503  0.020  1.503
 P5G  C11  C12  aromatic  1.386  0.020  1.386
 P5G  C13  C12  aromatic  1.393  0.020  1.393
 P5G  C10  C9   single    1.533  0.020  1.533
 P5G  C7   O2   single    1.411  0.020  1.411
 P5G  C7   C6   single    1.534  0.020  1.534
 P5G  O2   C8   single    1.413  0.020  1.413
 P5G  C9   C6   single    1.547  0.020  1.547
 P5G  C9   C8   single    1.533  0.020  1.533
 P5G  C6   C5   single    1.528  0.020  1.528
 P5G  C1   O1   single    1.413  0.020  1.413
 P5G  C5   C4   single    1.505  0.020  1.505
 P5G  C3   C4   aromatic  1.396  0.020  1.396
 P5G  C3   C2   aromatic  1.387  0.020  1.387
 P5G  O1   C2   single    1.352  0.020  1.352
 P5G  C4   C18  aromatic  1.388  0.020  1.388
 P5G  C2   C20  aromatic  1.403  0.020  1.403
 P5G  C18  C19  aromatic  1.390  0.020  1.390
 P5G  C20  O5   single    1.351  0.020  1.351
 P5G  C20  C19  aromatic  1.384  0.020  1.384
 P5G  C5   H52  single    0.970  0.020  1.090
 P5G  C5   H51  single    0.970  0.020  1.090
 P5G  C6   H6   single    0.970  0.020  1.090
 P5G  C7   H72  single    0.970  0.020  1.090
 P5G  C7   H71  single    0.970  0.020  1.090
 P5G  C8   H81  single    0.970  0.020  1.090
 P5G  C8   H82  single    0.970  0.020  1.090
 P5G  C10  H9L  single    0.970  0.020  1.090
 P5G  C10  H10  single    0.970  0.020  1.090
 P5G  C13  H9N  single    0.930  0.020  1.080
 P5G  C17  H17  single    0.930  0.020  1.080
 P5G  C1   H12  single    0.970  0.020  1.090
 P5G  C1   H13  single    0.970  0.020  1.090
 P5G  C1   H11  single    0.970  0.020  1.090
 P5G  C12  H9M  single    0.930  0.020  1.080
 P5G  C16  H16  single    0.970  0.020  1.090
 P5G  C16  H9O  single    0.970  0.020  1.090
 P5G  C16  H9P  single    0.970  0.020  1.090
 P5G  C18  H18  single    0.930  0.020  1.080
 P5G  C19  H19  single    0.930  0.020  1.080
 P5G  C3   H31  single    0.930  0.020  1.080
 P5G  C9   H9   single    0.970  0.020  1.090
 P5G  O3   H32  single    0.850  0.020  0.980
 P5G  O5   H53  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
 P5G  C3   C4   C18  118.44  3.000
 P5G  C18  C4   C5   120.74  3.000
 P5G  C3   C4   C5   120.78  3.000
 P5G  H51  C5   H52  106.47  3.000
 P5G  H51  C5   C6   108.85  3.000
 P5G  H52  C5   C6   109.20  3.000
 P5G  H51  C5   C4   109.63  3.000
 P5G  H52  C5   C4   110.21  3.000
 P5G  C6   C5   C4   112.31  3.000
 P5G  H6   C6   C9   108.91  3.000
 P5G  H6   C6   C7   108.87  3.000
 P5G  C9   C6   C7   103.23  3.000
 P5G  H6   C6   C5   108.14  3.000
 P5G  C9   C6   C5   113.99  3.000
 P5G  C7   C6   C5   113.52  3.000
 P5G  H71  C7   H72  107.90  3.000
 P5G  H71  C7   O2   110.20  3.000
 P5G  H72  C7   O2   109.11  3.000
 P5G  H71  C7   C6   110.37  3.000
 P5G  H72  C7   C6   113.67  3.000
 P5G  O2   C7   C6   105.58  3.000
 P5G  H82  C8   H81  107.89  3.000
 P5G  H82  C8   O2   108.96  3.000
 P5G  H81  C8   O2   110.49  3.000
 P5G  H82  C8   C9   113.72  3.000
 P5G  H81  C8   C9   110.20  3.000
 P5G  O2   C8   C9   105.57  3.000
 P5G  H10  C10  H9L  106.26  3.000
 P5G  H10  C10  C9   108.43  3.000
 P5G  H9L  C10  C9   108.95  3.000
 P5G  H10  C10  C11  109.89  3.000
 P5G  H9L  C10  C11  109.54  3.000
 P5G  C9   C10  C11  113.50  3.000
 P5G  H9N  C13  C14  119.19  3.000
 P5G  H9N  C13  C12  120.35  3.000
 P5G  C14  C13  C12  120.46  3.000
 P5G  O4   C15  C14  114.60  3.000
 P5G  C14  C15  C17  119.95  3.000
 P5G  O4   C15  C17  125.45  3.000
 P5G  H17  C17  C11  118.85  3.000
 P5G  H17  C17  C15  120.16  3.000
 P5G  C11  C17  C15  120.99  3.000
 P5G  O5   C20  C2   121.47  3.000
 P5G  O5   C20  C19  119.42  3.000
 P5G  C2   C20  C19  119.11  3.000
 P5G  C12  C11  C17  118.48  3.000
 P5G  C12  C11  C10  121.51  3.000
 P5G  C17  C11  C10  119.99  3.000
 P5G  H9M  C12  C11  119.82  3.000
 P5G  H9M  C12  C13  119.21  3.000
 P5G  C11  C12  C13  120.97  3.000
 P5G  O3   C14  C15  121.25  3.000
 P5G  O3   C14  C13  119.60  3.000
 P5G  C15  C14  C13  119.14  3.000
 P5G  H9P  C16  H9O  108.84  3.000
 P5G  H9P  C16  H16  108.93  3.000
 P5G  H9O  C16  H16  108.88  3.000
 P5G  H9P  C16  O4   106.62  3.000
 P5G  H9O  C16  O4   111.81  3.000
 P5G  H16  C16  O4   111.67  3.000
 P5G  H18  C18  C19  119.06  3.000
 P5G  H18  C18  C4   119.98  3.000
 P5G  C19  C18  C4   120.96  3.000
 P5G  H19  C19  C18  120.36  3.000
 P5G  H19  C19  C20  119.12  3.000
 P5G  C18  C19  C20  120.52  3.000
 P5G  O1   C2   C3   125.35  3.000
 P5G  O1   C2   C20  114.73  3.000
 P5G  C3   C2   C20  119.93  3.000
 P5G  H31  C3   C2   120.12  3.000
 P5G  H31  C3   C4   118.84  3.000
 P5G  C2   C3   C4   121.04  3.000
 P5G  H9   C9   C10  108.93  3.000
 P5G  H9   C9   C8   110.03  3.000
 P5G  C10  C9   C8   112.88  3.000
 P5G  H9   C9   C6   110.54  3.000
 P5G  C8   C9   C6   102.82  3.000
 P5G  C10  C9   C6   111.54  3.000
 P5G  C2   O1   C1   118.68  3.000
 P5G  C8   O2   C7   104.85  3.000
 P5G  H32  O3   C14  109.92  3.000
 P5G  H53  O5   C20  110.06  3.000
 P5G  C16  O4   C15  118.62  3.000
 P5G  H11  C1   H13  108.82  3.000
 P5G  H11  C1   H12  108.89  3.000
 P5G  H13  C1   H12  108.90  3.000
 P5G  H11  C1   O1   111.83  3.000
 P5G  H13  C1   O1   106.60  3.000
 P5G  H12  C1   O1   111.70  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
 P5G  CONST_01  C20  C2   C3   C4      0.00   0.0  0
 P5G  CONST_02  C20  C19  C18  C4      0.00   0.0  0
 P5G  CONST_03  C17  C15  C14  C13     0.00   0.0  0
 P5G  CONST_04  C17  C11  C12  C13     0.00   0.0  0
 P5G  CONST_05  C12  C11  C17  C15     0.00   0.0  0
 P5G  CONST_06  C12  C13  C14  C15     0.00   0.0  0
 P5G  CONST_07  C14  C15  C17  C11     0.00   0.0  0
 P5G  CONST_08  C14  C13  C12  C11     0.00   0.0  0
 P5G  CONST_09  C2   C3   C4   C18     0.00   0.0  0
 P5G  CONST_10  C2   C20  C19  C18     0.00   0.0  0
 P5G  CONST_11  C3   C4   C18  C19     0.00   0.0  0
 P5G  CONST_12  C3   C2   C20  C19     0.00   0.0  0
 P5G  CONST_13  O1   C2   C3   C4    180.00   0.0  0
 P5G  CONST_14  C2   C3   C4   C5    180.00   0.0  0
 P5G  CONST_15  C19  C18  C4   C5    180.00   0.0  0
 P5G  CONST_16  C15  C17  C11  C10   180.00   0.0  0
 P5G  CONST_17  C13  C12  C11  C10   180.00   0.0  0
 P5G  CONST_18  O4   C15  C14  C13   180.00   0.0  0
 P5G  CONST_19  O3   C14  C15  C17   180.00   0.0  0
 P5G  CONST_20  O4   C15  C17  C11   180.00   0.0  0
 P5G  CONST_21  O3   C14  C13  C12   180.00   0.0  0
 P5G  CONST_22  O5   C20  C19  C18   180.00   0.0  0
 P5G  CONST_23  O1   C2   C20  C19   180.00   0.0  0
 P5G  CONST_24  O5   C20  C2   C3    180.00   0.0  0
 P5G  CONST_25  H19  C19  C18  C4    180.00   0.0  0
 P5G  CONST_26  H9N  C13  C14  C15   180.00   0.0  0
 P5G  CONST_27  H9M  C12  C11  C17   180.00   0.0  0
 P5G  CONST_28  H31  C3   C2   C20   180.00   0.0  0
 P5G  CONST_29  H18  C18  C19  C20   180.00   0.0  0
 P5G  CONST_30  H17  C17  C11  C12   180.00   0.0  0
 P5G  Var_01    C9   C8   O2   C7     42.13  30.0  1
 P5G  Var_02    C3   C4   C5   C6    -99.80  30.0  2
 P5G  Var_03    C9   C10  C11  C17    69.57  30.0  2
 P5G  Var_04    H72  C7   O2   C8   -163.91  30.0  1
 P5G  Var_05    C3   C2   O1   C1      2.73  30.0  2
 P5G  Var_06    H16  C16  O4   C15   -59.42  30.0  3
 P5G  Var_07    H12  C1   O1   C2     58.98  30.0  3

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
 P5G  chir_01  C6  C7   C9  C5  negativ
 P5G  chir_02  C9  C10  C6  C8  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
 P5G  plan-1  C10  0.020
 P5G  plan-1  C13  0.020
 P5G  plan-1  C15  0.020
 P5G  plan-1  C17  0.020
 P5G  plan-1  C11  0.020
 P5G  plan-1  C12  0.020
 P5G  plan-1  C14  0.020
 P5G  plan-1  O3   0.020
 P5G  plan-1  H9N  0.020
 P5G  plan-1  H17  0.020
 P5G  plan-1  H9M  0.020
 P5G  plan-1  O4   0.020
 P5G  plan-2  C4   0.020
 P5G  plan-2  C5   0.020
 P5G  plan-2  C20  0.020
 P5G  plan-2  C18  0.020
 P5G  plan-2  C19  0.020
 P5G  plan-2  C2   0.020
 P5G  plan-2  C3   0.020
 P5G  plan-2  O1   0.020
 P5G  plan-2  O5   0.020
 P5G  plan-2  H18  0.020
 P5G  plan-2  H19  0.020
 P5G  plan-2  H31  0.020

