# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:03:45 2022
#   Inital geometry file: a 110 line input string
#   Ligand name: 3,7:6,10:9,14-trianhydro-2,5,11,12,13-pentadeoxy-4-O-(methoxymethyl)-L-arabino-L-allo-tetradec-12-enonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCO[C@H]1C[C@H]2O[C@H]3CC=CCO[C@@H]3[C@@H](O)[C@@H]2O[C@@H]1CC(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
 AB0  AB0  '3,7:6,10:9,14-trianhydro-2,5,11,12,13-pentadeoxy-4-O-(methoxymethyl)-L-arabino-L-allo-tetradec-12-enonic acid'  ligand  47  24  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AB0
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
 AB0  C22   C  CH3    0  -0.415  10.0884  -5.3821   4.9634
 AB0  O21   O  O2     0  -0.485   9.6150  -4.5651   3.9144
 AB0  C20   C  CH2    0   0.056   8.8485  -5.2368   2.9688
 AB0  O17   O  O2     0  -0.506   7.5937  -5.6242   3.4404
 AB0  C14   C  CH1    0   0.057   6.6356  -4.5845   3.5330
 AB0  C15   C  CH2    0  -0.513   5.9109  -4.4097   2.1988
 AB0  C10   C  CH1    0   0.045   4.7695  -3.4274   2.3679
 AB0  O11   O  O2     0  -0.503   4.0438  -3.3273   1.1674
 AB0  C05   C  CH1    0   0.055   3.0100  -2.3615   1.2205
 AB0  C06   C  CH2    0  -0.534   2.3916  -2.3369  -0.1716
 AB0  C07   C  C1     0  -0.224   1.3594  -1.2750  -0.4211
 AB0  C01   C  C1     0  -0.257   0.3003  -1.0109   0.3377
 AB0  C02   C  CH2    0  -0.229  -0.0245  -1.7027   1.6314
 AB0  O03   O  O2     0  -0.497   1.0508  -1.7395   2.5443
 AB0  C04   C  CH1    0   0.015   2.0194  -2.7356   2.3305
 AB0  C08   C  CH1    0  -0.004   2.7250  -2.9258   3.6762
 AB0  O16   O  OH1    0  -0.664   1.8426  -3.4142   4.6522
 AB0  C09   C  CH1    0   0.042   3.8696  -3.9011   3.5045
 AB0  O12   O  O2     0  -0.499   4.6112  -3.9802   4.6921
 AB0  C13   C  CH1    0   0.042   5.6486  -4.9467   4.6488
 AB0  C18   C  CH2    0  -0.602   6.2867  -4.9718   6.0203
 AB0  C19   C  C      0   0.415   5.3204  -5.4031   7.1383
 AB0  O23   O  OC    -1  -0.620   5.3675  -4.7579   8.2047
 AB0  O24   O  O      0  -0.615   4.5980  -6.3914   6.9006
 AB0  H181  H  HCH2   0   0.245   7.1142  -5.6871   6.0020
 AB0  H182  H  HCH2   0   0.206   6.7246  -3.9939   6.2409
 AB0  H13   H  HCH1   0   0.200   5.2213  -5.9364   4.4273
 AB0  H09   H  HCH1   0   0.211   3.4620  -4.8918   3.2369
 AB0  H08   H  HCH1   0   0.208   3.1466  -1.9520   3.9762
 AB0  H16   H  HOH1   0   0.449   1.1133  -2.7901   4.7303
 AB0  H04   H  HCH1   0   0.215   1.5360  -3.6875   2.0530
 AB0  H021  H  HCH2   0   0.247  -0.8330  -1.1715   2.1349
 AB0  H022  H  HCH2   0   0.223  -0.3904  -2.7210   1.4338
 AB0  H01   H  H      0   0.252  -0.3932  -0.2438   0.0107
 AB0  H07   H  H      0   0.252   1.4823  -0.7004  -1.3324
 AB0  H061  H  HCH2   0   0.252   1.9542  -3.3222  -0.3759
 AB0  H062  H  HCH2   0   0.258   3.2025  -2.2126  -0.8914
 AB0  H05   H  HCH1   0   0.218   3.4325  -1.3705   1.4490
 AB0  H10   H  HCH1   0   0.214   5.1779  -2.4401   2.6424
 AB0  H151  H  HCH2   0   0.236   5.5137  -5.3779   1.8761
 AB0  H152  H  HCH2   0   0.251   6.6029  -4.0597   1.4279
 AB0  H14   H  HCH1   0   0.217   7.1194  -3.6374   3.8093
 AB0  H201  H  HCH2   0   0.209   9.3436  -6.1603   2.6458
 AB0  H202  H  HCH2   0   0.213   8.7654  -4.5587   2.1128
 AB0  H221  H  HCH3   0   0.220   9.2837  -5.7532   5.6026
 AB0  H222  H  HCH3   0   0.235  10.7588  -4.7791   5.5735
 AB0  H223  H  HCH3   0   0.210  10.6481  -6.2438   4.5817

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
 AB0  C22  O21   single  1.411  0.020  1.411
 AB0  C22  H221  single  0.970  0.020  1.090
 AB0  C22  H222  single  0.970  0.020  1.090
 AB0  C22  H223  single  0.970  0.020  1.090
 AB0  O21  C20   single  1.390  0.020  1.390
 AB0  C20  O17   single  1.395  0.020  1.395
 AB0  C20  H201  single  0.970  0.020  1.090
 AB0  C20  H202  single  0.970  0.020  1.090
 AB0  O17  C14   single  1.417  0.020  1.417
 AB0  C14  C15   single  1.528  0.020  1.528
 AB0  C14  C13   single  1.533  0.020  1.533
 AB0  C14  H14   single  0.970  0.020  1.090
 AB0  C15  C10   single  1.515  0.020  1.515
 AB0  C15  H151  single  0.970  0.020  1.090
 AB0  C15  H152  single  0.970  0.020  1.090
 AB0  C10  O11   single  1.406  0.020  1.406
 AB0  C10  C09   single  1.525  0.020  1.525
 AB0  C10  H10   single  0.970  0.020  1.090
 AB0  O11  C05   single  1.416  0.020  1.416
 AB0  C05  C06   single  1.523  0.020  1.523
 AB0  C05  C04   single  1.534  0.020  1.534
 AB0  C05  H05   single  0.970  0.020  1.090
 AB0  C06  C07   single  1.502  0.020  1.502
 AB0  C06  H061  single  0.970  0.020  1.090
 AB0  C06  H062  single  0.970  0.020  1.090
 AB0  C07  C01   double  1.329  0.020  1.329
 AB0  C07  H07   single  0.930  0.020  1.080
 AB0  C01  C02   single  1.503  0.020  1.503
 AB0  C01  H01   single  0.930  0.020  1.080
 AB0  C02  O03   single  1.411  0.020  1.411
 AB0  C02  H021  single  0.970  0.020  1.090
 AB0  C02  H022  single  0.970  0.020  1.090
 AB0  O03  C04   single  1.406  0.020  1.406
 AB0  C04  C08   single  1.531  0.020  1.531
 AB0  C04  H04   single  0.970  0.020  1.090
 AB0  C08  C09   single  1.514  0.020  1.514
 AB0  C08  H08   single  0.970  0.020  1.090
 AB0  C08  O16   single  1.403  0.020  1.403
 AB0  O16  H16   single  0.850  0.020  0.980
 AB0  C09  O12   single  1.402  0.020  1.402
 AB0  C09  H09   single  0.970  0.020  1.090
 AB0  O12  C13   single  1.419  0.020  1.419
 AB0  C13  C18   single  1.513  0.020  1.513
 AB0  C13  H13   single  0.970  0.020  1.090
 AB0  C18  C19   single  1.539  0.020  1.539
 AB0  C18  H181  single  0.970  0.020  1.090
 AB0  C18  H182  single  0.970  0.020  1.090
 AB0  C19  O23   deloc   1.247  0.020  1.247
 AB0  C19  O24   deloc   1.247  0.020  1.247

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
 AB0  H223  C22  H222  108.43  3.000
 AB0  H223  C22  H221  108.23  3.000
 AB0  H222  C22  H221  108.29  3.000
 AB0  H223  C22  O21   111.56  3.000
 AB0  H222  C22  O21   107.60  3.000
 AB0  H221  C22  O21   112.60  3.000
 AB0  C20   O21  C22   114.25  3.000
 AB0  H202  C20  H201  109.00  3.000
 AB0  H202  C20  O17   111.58  3.000
 AB0  H201  C20  O17   105.77  3.000
 AB0  H202  C20  O21   105.92  3.000
 AB0  H201  C20  O21   111.00  3.000
 AB0  O17   C20  O21   113.58  3.000
 AB0  C14   O17  C20   115.24  3.000
 AB0  H14   C14  C13   107.70  3.000
 AB0  H14   C14  C15   109.25  3.000
 AB0  C13   C14  C15   110.92  3.000
 AB0  H14   C14  O17   110.56  3.000
 AB0  C13   C14  O17   108.03  3.000
 AB0  C15   C14  O17   110.34  3.000
 AB0  H152  C15  H151  107.74  3.000
 AB0  H152  C15  C10   110.36  3.000
 AB0  H151  C15  C10   109.44  3.000
 AB0  H152  C15  C14   110.61  3.000
 AB0  H151  C15  C14   109.15  3.000
 AB0  C10   C15  C14   109.51  3.000
 AB0  H10   C10  C09   108.12  3.000
 AB0  H10   C10  O11   109.86  3.000
 AB0  C09   C10  O11   110.72  3.000
 AB0  H10   C10  C15   109.21  3.000
 AB0  C09   C10  C15   109.04  3.000
 AB0  O11   C10  C15   109.85  3.000
 AB0  C05   O11  C10   113.16  3.000
 AB0  H05   C05  C04   108.48  3.000
 AB0  H05   C05  C06   109.32  3.000
 AB0  C04   C05  C06   113.77  3.000
 AB0  H05   C05  O11   109.97  3.000
 AB0  C04   C05  O11   109.41  3.000
 AB0  C06   C05  O11   105.85  3.000
 AB0  H062  C06  H061  106.00  3.000
 AB0  H062  C06  C07   108.69  3.000
 AB0  H061  C06  C07   109.27  3.000
 AB0  H062  C06  C05   107.64  3.000
 AB0  H061  C06  C05   108.51  3.000
 AB0  C07   C06  C05   116.24  3.000
 AB0  H07   C07  C01   117.70  3.000
 AB0  H07   C07  C06   115.88  3.000
 AB0  C01   C07  C06   126.38  3.000
 AB0  H01   C01  C02   116.55  3.000
 AB0  H01   C01  C07   118.54  3.000
 AB0  C02   C01  C07   124.91  3.000
 AB0  H022  C02  H021  106.70  3.000
 AB0  H022  C02  O03   110.22  3.000
 AB0  H021  C02  O03   106.20  3.000
 AB0  H022  C02  C01   110.09  3.000
 AB0  H021  C02  C01   109.48  3.000
 AB0  O03   C02  C01   113.85  3.000
 AB0  C04   O03  C02   116.44  3.000
 AB0  H04   C04  C08   108.41  3.000
 AB0  H04   C04  O03   110.35  3.000
 AB0  C08   C04  O03   105.78  3.000
 AB0  H04   C04  C05   108.14  3.000
 AB0  C08   C04  C05   111.63  3.000
 AB0  O03   C04  C05   112.47  3.000
 AB0  H08   C08  C09   108.11  3.000
 AB0  H08   C08  O16   111.01  3.000
 AB0  C09   C08  O16   109.28  3.000
 AB0  O16   C08  C04   111.39  3.000
 AB0  H08   C08  C04   107.79  3.000
 AB0  C09   C08  C04   109.20  3.000
 AB0  H16   O16  C08   107.88  3.000
 AB0  H09   C09  O12   110.48  3.000
 AB0  H09   C09  C08   109.05  3.000
 AB0  O12   C09  C08   109.89  3.000
 AB0  H09   C09  C10   108.42  3.000
 AB0  O12   C09  C10   109.67  3.000
 AB0  C08   C09  C10   109.31  3.000
 AB0  C13   O12  C09   113.54  3.000
 AB0  H13   C13  C18   109.35  3.000
 AB0  H13   C13  O12   109.57  3.000
 AB0  C18   C13  O12   106.99  3.000
 AB0  H13   C13  C14   108.41  3.000
 AB0  C18   C13  C14   113.09  3.000
 AB0  O12   C13  C14   109.39  3.000
 AB0  H182  C18  H181  106.56  3.000
 AB0  H182  C18  C19   110.81  3.000
 AB0  H181  C18  C19   107.68  3.000
 AB0  H182  C18  C13   109.68  3.000
 AB0  H181  C18  C13   108.35  3.000
 AB0  C19   C18  C13   113.47  3.000
 AB0  O24   C19  O23   126.49  3.000
 AB0  O24   C19  C18   116.57  3.000
 AB0  O23   C19  C18   116.90  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
 AB0  Var_01  O23   C19  C18  C13  -137.41  30.0  3
 AB0  Var_02  H201  C20  O17  C14  -161.75  30.0  1
 AB0  Var_03  O17   C20  O21  C22    70.81  30.0  3
 AB0  Var_04  H221  C22  O21  C20   -66.91  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
 AB0  chir_01  C14  O17  C15  C13  negativ
 AB0  chir_02  C10  O11  C09  C15  negativ
 AB0  chir_03  C05  O11  C04  C06  positiv
 AB0  chir_04  C04  O03  C08  C05  positiv
 AB0  chir_05  C08  O16  C09  C04  negativ
 AB0  chir_06  C09  O12  C10  C08  positiv
 AB0  chir_07  C13  O12  C14  C18  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
 AB0  plan-1  C18  0.020
 AB0  plan-1  C19  0.020
 AB0  plan-1  O23  0.020
 AB0  plan-1  O24  0.020

