# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 12:46:15 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: (3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)Oc3cccc(Cl)c3c4[nH]nnn4
#
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
 SXI  SXI  '(3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid'  ligand  45  26  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_SXI
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
 SXI  O1   O   OC    -1  -0.621  -5.4589   2.5656  -1.1588
 SXI  C7   C   CH1    0  -0.214  -4.4653   0.7494  -0.0024
 SXI  O2   O   O      0  -0.607  -6.8141   1.1633  -0.0808
 SXI  C6   C   CH2    0  -0.296  -3.6770  -0.9235   1.5738
 SXI  C1   C   CR6    0   0.427   1.9682  -1.0722  -0.2822
 SXI  N1   N   NR15   0  -0.445   2.1562   1.7653   1.1175
 SXI  C5   C   CH1    0  -0.238  -3.2285  -1.8683   0.4565
 SXI  C4   C   CH1    0  -0.249  -2.8829  -1.0818  -0.8143
 SXI  C3   C   CH2    0  -0.445  -1.5509  -0.3387  -0.6794
 SXI  C2   C   CH1    0   0.037  -0.4350  -1.2952  -0.2993
 SXI  C15  C   CR6    0  -0.055   4.3439  -0.6615  -0.2549
 SXI  C    C   CR6    0  -0.038   3.0443  -0.1773  -0.1554
 SXI  C16  C   CR5    0   0.444   2.7611   1.2428   0.0495
 SXI  N4   N   N      0  -0.317   3.0343   2.2366  -0.7624
 SXI  N3   N   N      0  -0.148   2.5879   3.3396  -0.1649
 SXI  N2   N   N      0  -0.073   2.0573   3.0699   0.9636
 SXI  C14  C   CR16   0  -0.241   4.6035  -2.0031  -0.4762
 SXI  C13  C   CR16   0  -0.245   3.5289  -2.8691  -0.5994
 SXI  C12  C   CR16   0  -0.368   2.2199  -2.4243  -0.5029
 SXI  O    O   O2     0  -0.484   0.7601  -0.5120  -0.1924
 SXI  C11  C   CH2    0  -0.475  -0.7443  -2.0139   1.0047
 SXI  C10  C   CH2    0  -0.442  -2.0676  -2.7677   0.8801
 SXI  N    N   NH1    0  -0.584  -4.7431  -0.0118   1.2035
 SXI  C9   C   C      0   0.404  -5.6919   1.5741  -0.4382
 SXI  C8   C   CH2    0  -0.430  -4.0256  -0.1354  -1.1799
 SXI  H2   H   HCH1   0   0.207  -3.6534   1.4517   0.2226
 SXI  H3   H   HCH2   0   0.227  -4.0141  -1.5140   2.4308
 SXI  H4   H   HCH2   0   0.207  -2.8257  -0.3362   1.9357
 SXI  H6   H   HCH1   0   0.224  -4.0836  -2.5155   0.2246
 SXI  H7   H   HCH1   0   0.228  -2.7642  -1.8050  -1.6314
 SXI  H8   H   HCH2   0   0.244  -1.3091   0.1437  -1.6307
 SXI  H9   H   HCH2   0   0.231  -1.6157   0.4555   0.0708
 SXI  H10  H   HCH1   0   0.229  -0.3145  -2.0283  -1.1078
 SXI  H11  H   HCR6   0   0.284   5.6199  -2.3626  -0.5471
 SXI  H12  H   HCR6   0   0.280   3.7146  -3.9209  -0.7702
 SXI  H13  H   HCR6   0   0.290   1.4168  -3.1394  -0.6040
 SXI  H14  H   HCH2   0   0.247   0.0524  -2.7158   1.2624
 SXI  H15  H   HCH2   0   0.234  -0.7906  -1.2794   1.8141
 SXI  H16  H   HCH2   0   0.235  -2.2983  -3.2596   1.8287
 SXI  H17  H   HCH2   0   0.229  -1.9504  -3.5661   0.1400
 SXI  H18  H   HNH1   0   0.323  -5.6045  -0.5260   1.0613
 SXI  H20  H   HCH2   0   0.217  -4.8861  -0.7288  -1.5100
 SXI  H21  H   HCH2   0   0.221  -3.7358   0.4901  -2.0288
 SXI  CL   CL  CL     0  -0.102   5.6759   0.4237  -0.0713
 SXI  H5   H   HNR5   0   0.451   1.8036   1.3097   1.9481

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
 SXI  C14  C13  aromatic  1.386  0.020  1.386
 SXI  C14  C15  aromatic  1.384  0.020  1.384
 SXI  C13  C12  aromatic  1.386  0.020  1.386
 SXI  CL   C15  single    1.728  0.020  1.728
 SXI  C15  C    aromatic  1.390  0.020  1.390
 SXI  C12  C1   aromatic  1.393  0.020  1.393
 SXI  C11  C10  single    1.528  0.020  1.528
 SXI  C11  C2   single    1.521  0.020  1.521
 SXI  C    C1   aromatic  1.405  0.020  1.405
 SXI  C    C16  single    1.462  0.020  1.462
 SXI  C1   O    single    1.335  0.020  1.335
 SXI  C10  C5   single    1.528  0.020  1.528
 SXI  N1   C16  aromatic  1.334  0.020  1.334
 SXI  N1   N2   aromatic  1.317  0.020  1.317
 SXI  C16  N4   aromatic  1.312  0.020  1.312
 SXI  O    C2   single    1.433  0.020  1.433
 SXI  C2   C3   single    1.518  0.020  1.518
 SXI  C5   C6   single    1.530  0.020  1.530
 SXI  C5   C4   single    1.534  0.020  1.534
 SXI  C6   N    single    1.451  0.020  1.451
 SXI  N2   N3   aromatic  1.276  0.020  1.276
 SXI  N4   N3   aromatic  1.332  0.020  1.332
 SXI  C3   C4   single    1.531  0.020  1.531
 SXI  C4   C8   single    1.528  0.020  1.528
 SXI  N    C7   single    1.453  0.020  1.453
 SXI  C8   C7   single    1.537  0.020  1.537
 SXI  C7   C9   single    1.541  0.020  1.541
 SXI  C9   O2   deloc     1.247  0.020  1.247
 SXI  C9   O1   deloc     1.248  0.020  1.248
 SXI  C7   H2   single    0.970  0.020  1.090
 SXI  C6   H3   single    0.970  0.020  1.090
 SXI  C6   H4   single    0.970  0.020  1.090
 SXI  N1   H5   single    0.860  0.020  1.020
 SXI  C5   H6   single    0.970  0.020  1.090
 SXI  C4   H7   single    0.970  0.020  1.090
 SXI  C3   H8   single    0.970  0.020  1.090
 SXI  C3   H9   single    0.970  0.020  1.090
 SXI  C2   H10  single    0.970  0.020  1.090
 SXI  C14  H11  single    0.930  0.020  1.080
 SXI  C13  H12  single    0.930  0.020  1.080
 SXI  C12  H13  single    0.930  0.020  1.080
 SXI  C11  H14  single    0.970  0.020  1.090
 SXI  C11  H15  single    0.970  0.020  1.090
 SXI  C10  H16  single    0.970  0.020  1.090
 SXI  C10  H17  single    0.970  0.020  1.090
 SXI  N    H18  single    0.890  0.020  1.040
 SXI  C8   H20  single    0.970  0.020  1.090
 SXI  C8   H21  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
 SXI  H2   C7   C8   108.30  3.000
 SXI  H2   C7   C9   107.73  3.000
 SXI  C8   C7   C9   108.61  3.000
 SXI  H2   C7   N    107.87  3.000
 SXI  C9   C7   N    111.28  3.000
 SXI  C8   C7   N    112.89  3.000
 SXI  H4   C6   H3   105.67  3.000
 SXI  H4   C6   N    108.57  3.000
 SXI  H3   C6   N    108.23  3.000
 SXI  H4   C6   C5   110.14  3.000
 SXI  H3   C6   C5   109.21  3.000
 SXI  N    C6   C5   114.64  3.000
 SXI  O    C1   C12  125.57  3.000
 SXI  O    C1   C    114.81  3.000
 SXI  C12  C1   C    119.61  3.000
 SXI  H5   N1   N2   121.07  3.000
 SXI  H5   N1   C16  129.75  3.000
 SXI  N2   N1   C16  109.17  3.000
 SXI  H6   C5   C10  107.66  3.000
 SXI  H6   C5   C4   107.64  3.000
 SXI  C10  C5   C4   111.11  3.000
 SXI  H6   C5   C6   106.86  3.000
 SXI  C4   C5   C6   110.75  3.000
 SXI  C10  C5   C6   112.55  3.000
 SXI  H7   C4   C8   108.11  3.000
 SXI  H7   C4   C3   106.93  3.000
 SXI  C8   C4   C3   111.77  3.000
 SXI  H7   C4   C5   107.66  3.000
 SXI  C8   C4   C5   110.32  3.000
 SXI  C3   C4   C5   111.83  3.000
 SXI  H9   C3   H8   106.82  3.000
 SXI  H9   C3   C2   109.21  3.000
 SXI  H8   C3   C2   109.47  3.000
 SXI  H9   C3   C4   111.16  3.000
 SXI  H8   C3   C4   109.26  3.000
 SXI  C2   C3   C4   110.83  3.000
 SXI  H10  C2   C11  109.77  3.000
 SXI  H10  C2   O    109.17  3.000
 SXI  C11  C2   O    111.35  3.000
 SXI  H10  C2   C3   108.48  3.000
 SXI  O    C2   C3   106.70  3.000
 SXI  C11  C2   C3   111.29  3.000
 SXI  C14  C15  C    121.62  3.000
 SXI  C    C15  CL   119.62  3.000
 SXI  C14  C15  CL   118.75  3.000
 SXI  C16  C    C15  121.95  3.000
 SXI  C16  C    C1   118.87  3.000
 SXI  C15  C    C1   119.17  3.000
 SXI  N4   C16  C    127.48  3.000
 SXI  N4   C16  N1   107.05  3.000
 SXI  C    C16  N1   125.47  3.000
 SXI  N3   N4   C16  106.26  3.000
 SXI  N2   N3   N4   111.17  3.000
 SXI  N3   N2   N1   106.35  3.000
 SXI  H11  C14  C13  121.05  3.000
 SXI  H11  C14  C15  120.62  3.000
 SXI  C13  C14  C15  118.32  3.000
 SXI  H12  C13  C12  119.03  3.000
 SXI  H12  C13  C14  119.25  3.000
 SXI  C12  C13  C14  121.72  3.000
 SXI  H13  C12  C13  118.90  3.000
 SXI  H13  C12  C1   121.54  3.000
 SXI  C13  C12  C1   119.55  3.000
 SXI  C2   O    C1   121.37  3.000
 SXI  H15  C11  H14  106.72  3.000
 SXI  H15  C11  C10  110.79  3.000
 SXI  H14  C11  C10  109.50  3.000
 SXI  H15  C11  C2   109.01  3.000
 SXI  H14  C11  C2   110.95  3.000
 SXI  C10  C11  C2   109.83  3.000
 SXI  H17  C10  H16  106.32  3.000
 SXI  H17  C10  C11  108.79  3.000
 SXI  H16  C10  C11  109.51  3.000
 SXI  H17  C10  C5   108.85  3.000
 SXI  H16  C10  C5   110.18  3.000
 SXI  C11  C10  C5   112.96  3.000
 SXI  H18  N    C6   109.98  3.000
 SXI  H18  N    C7   108.18  3.000
 SXI  C6   N    C7   113.61  3.000
 SXI  O2   C9   C7   117.31  3.000
 SXI  O2   C9   O1   126.53  3.000
 SXI  C7   C9   O1   116.10  3.000
 SXI  H21  C8   H20  106.50  3.000
 SXI  H21  C8   C4   109.99  3.000
 SXI  H20  C8   C4   108.89  3.000
 SXI  H21  C8   C7   109.95  3.000
 SXI  H20  C8   C7   108.53  3.000
 SXI  C4   C8   C7   112.77  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
 SXI  CONST_01  C14  C13  C12  C1     0.00   0.0  0
 SXI  CONST_02  C14  C15  C    C1     0.00   0.0  0
 SXI  CONST_06  N3   N4   C16  N1     0.00   0.0  0
 SXI  CONST_07  N4   N3   N2   N1     0.00   0.0  0
 SXI  CONST_08  C12  C13  C14  C15    0.00   0.0  0
 SXI  CONST_09  C12  C1   C    C15    0.00   0.0  0
 SXI  CONST_11  C13  C14  C15  C      0.00   0.0  0
 SXI  CONST_12  C13  C12  C1   C      0.00   0.0  0
 SXI  CONST_13  N2   N1   C16  C    180.00   0.0  0
 SXI  CONST_14  N3   N4   C16  C    180.00   0.0  0
 SXI  CONST_15  C14  C15  C    C16  180.00   0.0  0
 SXI  CONST_16  C12  C1   C    C16  180.00   0.0  0
 SXI  CONST_17  N3   N2   N1   C16    0.00   0.0  0
 SXI  CONST_18  N2   N3   N4   C16    0.00   0.0  0
 SXI  CONST_19  N2   N1   C16  N4     0.00   0.0  0
 SXI  CONST_20  CL   C15  C    C1   180.00   0.0  0
 SXI  CONST_21  C13  C14  C15  CL   180.00   0.0  0
 SXI  CONST_22  C16  C    C15  CL     0.00   0.0  0
 SXI  CONST_23  O    C1   C    C15  180.00   0.0  0
 SXI  CONST_24  O    C1   C    C16    0.00   0.0  0
 SXI  CONST_25  O    C1   C12  C13  180.00   0.0  0
 SXI  CONST_26  H12  C13  C12  C1   180.00   0.0  0
 SXI  CONST_27  H11  C14  C15  C    180.00   0.0  0
 SXI  CONST_28  H13  C12  C1   C    180.00   0.0  0
 SXI  CONST_29  H5   N1   C16  C      0.00   0.0  0
 SXI  Var_01    C5   C6   N    C7   -52.63  30.0  1
 SXI  Var_02    C2   C11  C10  C5   -55.25  30.0  1
 SXI  Var_03    C12  C1   O    C2     1.06  30.0  1

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
 SXI  chir_01  C7  N    C8   C9  negativ
 SXI  chir_02  C5  C10  C6   C4  negativ
 SXI  chir_03  C4  C8   C3   C5  negativ
 SXI  chir_04  C2  O    C11  C3  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
 SXI  plan-1  N1   0.020
 SXI  plan-1  C    0.020
 SXI  plan-1  C16  0.020
 SXI  plan-1  N4   0.020
 SXI  plan-1  N3   0.020
 SXI  plan-1  N2   0.020
 SXI  plan-1  H5   0.020
 SXI  plan-2  C1   0.020
 SXI  plan-2  C15  0.020
 SXI  plan-2  C    0.020
 SXI  plan-2  C16  0.020
 SXI  plan-2  C14  0.020
 SXI  plan-2  C13  0.020
 SXI  plan-2  C12  0.020
 SXI  plan-2  O    0.020
 SXI  plan-2  H11  0.020
 SXI  plan-2  H12  0.020
 SXI  plan-2  H13  0.020
 SXI  plan-2  CL   0.020
 SXI  plan-3  O1   0.020
 SXI  plan-3  C7   0.020
 SXI  plan-3  O2   0.020
 SXI  plan-3  C9   0.020

