# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 21:59:50 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CC[C@H]3[C@@H](CCc4cc(O[S](N)(=O)=O)ccc34)[C@@H]1CC(=O)N(Cc5cccnc5)C2=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
 POF  POF  '(4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate'  ligand  60  33  .  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_POF
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
 POF  O1    O  OS    0  -0.636   6.8261   1.1845   0.6834
 POF  O3    O  OC2   0  -0.598   6.2472  -0.0598  -1.3953
 POF  O4    O  O     0  -0.433  -4.5477   2.2476   0.8445
 POF  O2    O  OS    0  -0.633   8.5555   0.3900  -0.9666
 POF  C1    C  CR6   0   0.310   4.9157  -0.2152  -1.0370
 POF  C2    C  CR16  0  -0.341   4.0975   0.8946  -0.9680
 POF  N1    N  NC2   0  -0.891   7.4774  -1.1977   0.6160
 POF  C3    C  CR6   0   0.061   2.7425   0.7527  -0.6794
 POF  C4    C  CR6   0   0.131   2.2133  -0.5201  -0.4357
 POF  C5    C  CR16  0  -0.318   3.0675  -1.6207  -0.5201
 POF  S1    S  S     0   1.563   7.3442   0.1842  -0.2169
 POF  C6    C  CR16  0  -0.310   4.4131  -1.4860  -0.8176
 POF  C7    C  CH2   0  -0.507   1.8807   1.9854  -0.6355
 POF  C8    C  CH2   0  -0.445   0.3981   1.6769  -0.7589
 POF  C9    C  CH1   0  -0.227   0.0232   0.5783   0.2282
 POF  C10   C  CH1   0  -0.275   0.7349  -0.7218  -0.1624
 POF  C11   C  CH1   0  -0.218  -1.4850   0.3283   0.3224
 POF  C12   C  CT    0  -0.251  -1.8282  -0.7622   1.3519
 POF  C13   C  CH2   0  -0.402  -1.0524  -2.0412   1.0209
 POF  C14   C  CH2   0  -0.453   0.4455  -1.8000   0.8813
 POF  C15   C  CH3   0  -0.664  -1.5476  -0.3366   2.8052
 POF  C16   C  CH2   0  -0.603  -2.2781   1.5847   0.6282
 POF  C17   C  C     0   0.590  -3.7408   1.3447   0.8720
 POF  N2    N  NT    0  -0.552  -4.1663   0.0467   1.1123
 POF  C18   C  C     0   0.649  -3.3172  -1.0451   1.2732
 POF  O5    O  O     0  -0.429  -3.7757  -2.1590   1.3895
 POF  C19   C  CH2   0  -0.414  -5.6136  -0.1632   1.1878
 POF  C20   C  CR6   0   0.032  -6.2681  -0.0591  -0.1611
 POF  C21   C  CR16  0  -0.183  -5.9644  -0.9434  -1.1902
 POF  C22   C  CR16  0  -0.316  -6.6018  -0.8000  -2.4116
 POF  C23   C  CR16  0  -0.071  -7.5277   0.2227  -2.5598
 POF  N3    N  N     0  -0.403  -7.8309   1.0728  -1.5864
 POF  C24   C  CR16  0  -0.092  -7.2086   0.9297  -0.4231
 POF  H2    H  HCR6  0   0.266   4.5045   1.8791  -1.1660
 POF  HN1   H  HNC2  0   0.434   6.7243  -1.4047   1.2610
 POF  HN1A  H  HNC2  0   0.434   7.7947  -2.0027   0.0892
 POF  H5    H  HCR6  0   0.256   2.6820  -2.6190  -0.3622
 POF  H6    H  HCR6  0   0.273   5.0502  -2.3574  -0.8986
 POF  H7    H  HCH2  0   0.251   2.0554   2.5052   0.3126
 POF  H7A   H  HCH2  0   0.255   2.1933   2.6791  -1.4190
 POF  H8    H  HCH2  0   0.249  -0.1614   2.5944  -0.5718
 POF  H8A   H  HCH2  0   0.229   0.1550   1.3569  -1.7778
 POF  H9    H  HCH1  0   0.233   0.3862   0.8917   1.2175
 POF  H10   H  HCH1  0   0.245   0.2846  -1.0553  -1.1099
 POF  H11   H  HCH1  0   0.250  -1.8096  -0.0419  -0.6607
 POF  H13   H  HCH2  0   0.245  -1.2316  -2.7974   1.7868
 POF  H13A  H  HCH2  0   0.236  -1.4224  -2.4575   0.0784
 POF  H14   H  HCH2  0   0.250   0.9067  -2.7491   0.6045
 POF  H14A  H  HCH2  0   0.233   0.8924  -1.5101   1.8370
 POF  H15   H  HCH3  0   0.245  -2.1296   0.5292   3.1201
 POF  H15A  H  HCH3  0   0.254  -1.7870  -1.1535   3.4869
 POF  H15B  H  HCH3  0   0.256  -0.4977  -0.0900   2.9534
 POF  H16   H  HCH2  0   0.287  -1.8766   2.1015   1.5060
 POF  H16A  H  HCH2  0   0.302  -2.2279   2.2998  -0.1926
 POF  H19   H  HCH2  0   0.295  -5.7831  -1.1504   1.6089
 POF  H19A  H  HCH2  0   0.287  -6.0433   0.5607   1.8785
 POF  H21   H  HCR6  0   0.269  -5.2422  -1.7372  -1.0427
 POF  H22   H  HCR6  0   0.272  -6.3910  -1.4689  -3.2347
 POF  H23   H  HCR6  0   0.264  -8.0448   0.3592  -3.5032
 POF  H24   H  HCR6  0   0.258  -7.4679   1.6401   0.3554

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
 POF  O1   S1    deloc     1.442  0.020  1.442
 POF  O3   C1    single    1.388  0.020  1.388
 POF  O3   S1    single    1.628  0.020  1.628
 POF  O4   C17   double    1.211  0.020  1.211
 POF  O2   S1    deloc     1.439  0.020  1.439
 POF  C1   C2    aromatic  1.380  0.020  1.380
 POF  C1   C6    aromatic  1.384  0.020  1.384
 POF  C2   C3    aromatic  1.393  0.020  1.393
 POF  N1   S1    single    1.619  0.020  1.619
 POF  C3   C4    aromatic  1.400  0.020  1.400
 POF  C3   C7    single    1.505  0.020  1.505
 POF  C4   C5    aromatic  1.396  0.020  1.396
 POF  C4   C10   single    1.517  0.020  1.517
 POF  C5   C6    aromatic  1.385  0.020  1.385
 POF  C7   C8    single    1.519  0.020  1.519
 POF  C8   C9    single    1.524  0.020  1.524
 POF  C9   C10   single    1.533  0.020  1.533
 POF  C9   C11   single    1.532  0.020  1.532
 POF  C10  C14   single    1.528  0.020  1.528
 POF  C11  C12   single    1.538  0.020  1.538
 POF  C11  C16   single    1.517  0.020  1.517
 POF  C12  C13   single    1.532  0.020  1.532
 POF  C12  C15   single    1.540  0.020  1.540
 POF  C12  C18   single    1.518  0.020  1.518
 POF  C13  C14   single    1.524  0.020  1.524
 POF  C16  C17   single    1.502  0.020  1.502
 POF  C17  N2    single    1.387  0.020  1.387
 POF  N2   C18   single    1.392  0.020  1.392
 POF  N2   C19   single    1.464  0.020  1.464
 POF  C18  O5    double    1.210  0.020  1.210
 POF  C19  C20   single    1.503  0.020  1.503
 POF  C20  C21   aromatic  1.390  0.020  1.390
 POF  C20  C24   aromatic  1.390  0.020  1.390
 POF  C21  C22   aromatic  1.385  0.020  1.385
 POF  C22  C23   aromatic  1.388  0.020  1.388
 POF  C23  N3    aromatic  1.327  0.020  1.327
 POF  N3   C24   aromatic  1.327  0.020  1.327
 POF  C2   H2    single    0.930  0.020  1.080
 POF  N1   HN1   single    0.890  0.020  1.040
 POF  N1   HN1A  single    0.890  0.020  1.040
 POF  C5   H5    single    0.930  0.020  1.080
 POF  C6   H6    single    0.930  0.020  1.080
 POF  C7   H7    single    0.970  0.020  1.090
 POF  C7   H7A   single    0.970  0.020  1.090
 POF  C8   H8    single    0.970  0.020  1.090
 POF  C8   H8A   single    0.970  0.020  1.090
 POF  C9   H9    single    0.970  0.020  1.090
 POF  C10  H10   single    0.970  0.020  1.090
 POF  C11  H11   single    0.970  0.020  1.090
 POF  C13  H13   single    0.970  0.020  1.090
 POF  C13  H13A  single    0.970  0.020  1.090
 POF  C14  H14   single    0.970  0.020  1.090
 POF  C14  H14A  single    0.970  0.020  1.090
 POF  C15  H15   single    0.970  0.020  1.090
 POF  C15  H15A  single    0.970  0.020  1.090
 POF  C15  H15B  single    0.970  0.020  1.090
 POF  C16  H16   single    0.970  0.020  1.090
 POF  C16  H16A  single    0.970  0.020  1.090
 POF  C19  H19   single    0.970  0.020  1.090
 POF  C19  H19A  single    0.970  0.020  1.090
 POF  C21  H21   single    0.930  0.020  1.080
 POF  C22  H22   single    0.930  0.020  1.080
 POF  C23  H23   single    0.930  0.020  1.080
 POF  C24  H24   single    0.930  0.020  1.080

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
 POF  S1    O3   C1    118.45  3.000
 POF  C6    C1   C2    121.00  3.000
 POF  C6    C1   O3    119.48  3.000
 POF  C2    C1   O3    119.45  3.000
 POF  H2    C2   C3    119.73  3.000
 POF  H2    C2   C1    119.91  3.000
 POF  C3    C2   C1    120.34  3.000
 POF  HN1A  N1   HN1   113.67  3.000
 POF  HN1A  N1   S1    115.88  3.000
 POF  HN1   N1   S1    116.16  3.000
 POF  C7    C3   C4    121.56  3.000
 POF  C7    C3   C2    118.68  3.000
 POF  C4    C3   C2    119.77  3.000
 POF  C10   C4   C5    120.17  3.000
 POF  C10   C4   C3    121.38  3.000
 POF  C5    C4   C3    118.37  3.000
 POF  H5    C5   C6    117.87  3.000
 POF  H5    C5   C4    120.05  3.000
 POF  C6    C5   C4    122.07  3.000
 POF  N1    S1   O2    108.71  3.000
 POF  N1    S1   O3    107.45  3.000
 POF  O2    S1   O3    102.21  3.000
 POF  N1    S1   O1    107.48  3.000
 POF  O2    S1   O1    121.89  3.000
 POF  O3    S1   O1    108.28  3.000
 POF  H6    C6   C5    120.64  3.000
 POF  H6    C6   C1    120.90  3.000
 POF  C5    C6   C1    118.44  3.000
 POF  H7A   C7   H7    105.90  3.000
 POF  H7A   C7   C8    110.48  3.000
 POF  H7    C7   C8    108.81  3.000
 POF  H7A   C7   C3    109.60  3.000
 POF  H7    C7   C3    108.83  3.000
 POF  C8    C7   C3    112.96  3.000
 POF  H8A   C8   H8    106.95  3.000
 POF  H8A   C8   C9    109.72  3.000
 POF  H8    C8   C9    111.66  3.000
 POF  H8A   C8   C7    110.58  3.000
 POF  H8    C8   C7    108.41  3.000
 POF  C9    C8   C7    109.50  3.000
 POF  H9    C9   C11   108.44  3.000
 POF  H9    C9   C10   108.53  3.000
 POF  C11   C9   C10   109.54  3.000
 POF  H9    C9   C8    107.22  3.000
 POF  C11   C9   C8    113.57  3.000
 POF  C10   C9   C8    109.40  3.000
 POF  H10   C10  C14   107.26  3.000
 POF  H10   C10  C9    106.64  3.000
 POF  C14   C10  C9    109.66  3.000
 POF  H10   C10  C4    106.49  3.000
 POF  C14   C10  C4    113.66  3.000
 POF  C9    C10  C4    112.69  3.000
 POF  H11   C11  C16   107.74  3.000
 POF  H11   C11  C12   107.09  3.000
 POF  C16   C11  C12   109.61  3.000
 POF  H11   C11  C9    106.90  3.000
 POF  C16   C11  C9    113.08  3.000
 POF  C12   C11  C9    112.12  3.000
 POF  C18   C12  C15   106.21  3.000
 POF  C18   C12  C13   109.27  3.000
 POF  C15   C12  C13   110.02  3.000
 POF  C18   C12  C11   108.44  3.000
 POF  C15   C12  C11   113.26  3.000
 POF  C13   C12  C11   109.52  3.000
 POF  H13A  C13  H13   106.58  3.000
 POF  H13A  C13  C14   108.28  3.000
 POF  H13   C13  C14   109.60  3.000
 POF  H13A  C13  C12   109.41  3.000
 POF  H13   C13  C12   110.10  3.000
 POF  C14   C13  C12   112.67  3.000
 POF  H14A  C14  H14   106.24  3.000
 POF  H14A  C14  C13   111.31  3.000
 POF  H14   C14  C13   107.52  3.000
 POF  H14A  C14  C10   109.41  3.000
 POF  H14   C14  C10   111.13  3.000
 POF  C13   C14  C10   111.12  3.000
 POF  H15B  C15  H15A  107.23  3.000
 POF  H15B  C15  H15   107.21  3.000
 POF  H15A  C15  H15   107.29  3.000
 POF  H15B  C15  C12   111.52  3.000
 POF  H15A  C15  C12   110.05  3.000
 POF  H15   C15  C12   113.27  3.000
 POF  H16A  C16  H16   106.10  3.000
 POF  H16A  C16  C17   105.78  3.000
 POF  H16   C16  C17   107.60  3.000
 POF  H16A  C16  C11   111.57  3.000
 POF  H16   C16  C11   111.15  3.000
 POF  C17   C16  C11   114.17  3.000
 POF  N2    C17  C16   118.45  3.000
 POF  N2    C17  O4    119.82  3.000
 POF  C16   C17  O4    121.73  3.000
 POF  C19   N2   C18   118.97  3.000
 POF  C19   N2   C17   116.50  3.000
 POF  C18   N2   C17   124.53  3.000
 POF  O5    C18  N2    120.12  3.000
 POF  O5    C18  C12   122.57  3.000
 POF  N2    C18  C12   117.27  3.000
 POF  H19A  C19  H19   107.25  3.000
 POF  H19A  C19  C20   110.57  3.000
 POF  H19   C19  C20   110.05  3.000
 POF  H19A  C19  N2    109.11  3.000
 POF  H19   C19  N2    107.72  3.000
 POF  C20   C19  N2    111.98  3.000
 POF  C24   C20  C21   117.44  3.000
 POF  C24   C20  C19   120.88  3.000
 POF  C21   C20  C19   121.68  3.000
 POF  H21   C21  C22   120.18  3.000
 POF  H21   C21  C20   120.72  3.000
 POF  C22   C21  C20   119.10  3.000
 POF  H22   C22  C23   120.31  3.000
 POF  H22   C22  C21   121.16  3.000
 POF  C23   C22  C21   118.52  3.000
 POF  H23   C23  N3    116.64  3.000
 POF  H23   C23  C22   120.26  3.000
 POF  N3    C23  C22   123.10  3.000
 POF  C24   N3   C23   117.82  3.000
 POF  H24   C24  N3    116.50  3.000
 POF  H24   C24  C20   119.49  3.000
 POF  N3    C24  C20   124.02  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
 POF  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 POF  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 POF  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 POF  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 POF  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 POF  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 POF  CONST_07  C23  C22  C21  C20    0.00   0.0  0
 POF  CONST_08  C23  N3   C24  C20    0.00   0.0  0
 POF  CONST_09  N3   C24  C20  C21    0.00   0.0  0
 POF  CONST_10  N3   C23  C22  C21    0.00   0.0  0
 POF  CONST_11  C24  C20  C21  C22    0.00   0.0  0
 POF  CONST_12  C24  N3   C23  C22    0.00   0.0  0
 POF  CONST_13  C18  N2   C17  C16    0.00   0.0  0
 POF  CONST_14  C3   C2   C1   O3   180.00   0.0  0
 POF  CONST_15  C5   C6   C1   O3   180.00   0.0  0
 POF  CONST_16  C22  C21  C20  C19  180.00   0.0  0
 POF  CONST_17  N3   C24  C20  C19  180.00   0.0  0
 POF  CONST_18  C18  N2   C17  O4   180.00   0.0  0
 POF  CONST_19  C19  N2   C17  C16  180.00   0.0  0
 POF  CONST_20  H5   C5   C6   C1   180.00   0.0  0
 POF  CONST_21  H6   C6   C1   C2   180.00   0.0  0
 POF  CONST_22  H2   C2   C3   C4   180.00   0.0  0
 POF  CONST_23  H22  C22  C21  C20  180.00   0.0  0
 POF  CONST_24  H24  C24  C20  C21  180.00   0.0  0
 POF  CONST_25  H23  C23  C22  C21  180.00   0.0  0
 POF  CONST_26  H21  C21  C22  C23  180.00   0.0  0
 POF  CONST_27  C19  N2   C17  O4     0.00   0.0  0
 POF  Var_01    C8   C7   C3   C2   161.49  30.0  1
 POF  Var_02    C9   C8   C7   C3    49.73  30.0  1
 POF  Var_03    C12  C13  C14  C10  -55.75  30.0  1
 POF  Var_04    N2   C17  C16  C11   14.98  30.0  1
 POF  Var_05    C17  N2   C18  C12    7.49  30.0  1
 POF  Var_06    C20  C19  N2   C17   72.20  30.0  3
 POF  Var_07    C21  C20  C19  N2    62.91  30.0  2
 POF  Var_08    C6   C1   O3   S1   -92.47  30.0  2
 POF  Var_09    N1   S1   O3   C1    69.60  30.0  3
 POF  Var_10    HN1  N1   S1   O1    40.06  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
 POF  chir_01  C9   C8   C10  C11  positiv
 POF  chir_02  C10  C14  C9   C4   negativ
 POF  chir_03  C11  C9   C12  C16  negativ
 POF  chir_04  C12  C18  C13  C11  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
 POF  plan-1  C19  0.020
 POF  plan-1  C20  0.020
 POF  plan-1  C21  0.020
 POF  plan-1  C22  0.020
 POF  plan-1  C23  0.020
 POF  plan-1  N3   0.020
 POF  plan-1  C24  0.020
 POF  plan-1  H21  0.020
 POF  plan-1  H22  0.020
 POF  plan-1  H23  0.020
 POF  plan-1  H24  0.020
 POF  plan-2  O3   0.020
 POF  plan-2  C1   0.020
 POF  plan-2  C2   0.020
 POF  plan-2  C3   0.020
 POF  plan-2  C4   0.020
 POF  plan-2  C5   0.020
 POF  plan-2  C6   0.020
 POF  plan-2  C7   0.020
 POF  plan-2  C10  0.020
 POF  plan-2  H2   0.020
 POF  plan-2  H5   0.020
 POF  plan-2  H6   0.020
 POF  plan-3  C12  0.020
 POF  plan-3  N2   0.020
 POF  plan-3  C18  0.020
 POF  plan-3  O5   0.020
 POF  plan-4  O4   0.020
 POF  plan-4  C16  0.020
 POF  plan-4  C17  0.020
 POF  plan-4  N2   0.020
 POF  plan-4  C18  0.020
 POF  plan-4  C19  0.020

