# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 08:39:29 2021
#   Inital geometry file: a 113 line input string
#   Ligand name: 1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1COc2cc(CN3CCC4(CC3)OCCc5sccc45)ccc2O1
#
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
 FG0  FG0  1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]  ligand  48  25  .  2022-07-25  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FG0
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
 FG0  C10  C  CR6   0   0.298  35.7646   1.1073  -15.3679
 FG0  C13  C  CH2   0  -0.225  38.1290   2.1213  -14.5492
 FG0  C15  C  CR16  0  -0.351  34.4716   0.7120  -15.6759
 FG0  C17  C  CH2   0  -0.277  33.4729   4.6165  -20.2517
 FG0  C20  C  CH2   0  -0.199  33.0970   3.8492  -24.0180
 FG0  C21  C  CH2   0  -0.508  34.0659   3.7977  -25.1917
 FG0  C22  C  CR5   0  -0.264  35.3900   4.2596  -24.6862
 FG0  C24  C  CR15  0  -0.476  37.6648   5.1535  -24.3149
 FG0  C01  C  CR5   0   0.195  35.7257   4.3053  -23.3669
 FG0  C02  C  CT    0   0.157  34.7650   3.8583  -22.2958
 FG0  C03  C  CH2   0  -0.434  35.4090   2.8185  -21.3773
 FG0  C04  C  CH2   0  -0.278  34.5174   2.4638  -20.1979
 FG0  C07  C  CR6   0   0.073  34.2500   2.5393  -17.2386
 FG0  C08  C  CR16  0  -0.395  35.5434   2.9396  -16.9202
 FG0  C09  C  CR6   0   0.332  36.3013   2.2391  -15.9942
 FG0  C12  C  CH2   0  -0.226  37.8718   0.6351  -14.4931
 FG0  C16  C  CR16  0  -0.324  33.7208   1.4230  -16.6018
 FG0  C18  C  CH2   0  -0.441  34.3200   5.0504  -21.4365
 FG0  C25  C  CR15  0  -0.217  37.0363   4.8286  -23.1547
 FG0  N05  N  NT    0  -0.419  34.1800   3.6496  -19.4319
 FG0  O11  O  O2    0  -0.481  36.4762   0.3798  -14.4718
 FG0  O14  O  O2    0  -0.483  37.5559   2.6751  -15.7232
 FG0  O19  O  O2    0  -0.508  33.6442   3.2144  -22.8842
 FG0  S23  S  S2    0   0.203  36.6711   4.8366  -25.6801
 FG0  H1   H  HCH2  0   0.259  39.1990   2.3207  -14.5882
 FG0  H2   H  HCR6  0   0.262  34.0609  -0.1655  -15.1916
 FG0  H4   H  HCH2  0   0.194  32.5050   4.2228  -20.6052
 FG0  H5   H  HCH2  0   0.213  32.8337   4.8924  -23.8067
 FG0  H6   H  HCH2  0   0.245  32.1736   3.3211  -24.2577
 FG0  H7   H  HCH2  0   0.256  33.6975   4.4341  -25.9991
 FG0  H8   H  HCH2  0   0.257  34.1321   2.7824  -25.5933
 FG0  H9   H  HCR5  0   0.291  38.6554   5.5614  -24.4424
 FG0  H10  H  HCH2  0   0.242  35.6511   1.9193  -21.9490
 FG0  H11  H  HCH2  0   0.233  36.3522   3.2184  -20.9968
 FG0  H12  H  HCH2  0   0.196  33.6130   1.9369  -20.5459
 FG0  H13  H  HCH2  0   0.243  35.0540   1.7668  -19.5515
 FG0  H16  H  HCR6  0   0.252  35.9788   3.8038  -17.4084
 FG0  H17  H  HCH2  0   0.260  38.2921   0.2109  -13.5823
 FG0  H18  H  HCR6  0   0.247  32.7168   1.0913  -16.8373
 FG0  H19  H  HCH2  0   0.235  35.2098   5.5703  -21.0708
 FG0  H20  H  HCH2  0   0.243  33.7662   5.7752  -22.0392
 FG0  H21  H  HCR5  0   0.261  37.4924   4.9546  -22.1820
 FG0  H22  H  HCH2  0   0.241  37.7191   2.6135  -13.6604
 FG0  H23  H  HCH2  0   0.241  38.3333   0.1358  -15.3522
 FG0  C06  C  CH2   0  -0.317  33.4368   3.3291  -18.2306
 FG0  H3   H  HCH2  0   0.236  33.2455   5.4929  -19.6396
 FG0  H14  H  HCH2  0   0.248  33.1297   4.2737  -17.7697
 FG0  H15  H  HCH2  0   0.209  32.5043   2.7828  -18.4534

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
 FG0  S23  C24  aromatic  1.718  0.020  1.718
 FG0  S23  C22  aromatic  1.721  0.020  1.721
 FG0  C21  C22  single    1.491  0.020  1.491
 FG0  C21  C20  single    1.523  0.020  1.523
 FG0  C24  C25  aromatic  1.359  0.020  1.359
 FG0  C22  C01  aromatic  1.362  0.020  1.362
 FG0  C20  O19  single    1.410  0.020  1.410
 FG0  C25  C01  aromatic  1.427  0.020  1.427
 FG0  C01  C02  single    1.507  0.020  1.507
 FG0  O19  C02  single    1.420  0.020  1.420
 FG0  C02  C03  single    1.530  0.020  1.530
 FG0  C02  C18  single    1.535  0.020  1.535
 FG0  C03  C04  single    1.520  0.020  1.520
 FG0  C18  C17  single    1.520  0.020  1.520
 FG0  C04  N05  single    1.451  0.020  1.451
 FG0  C17  N05  single    1.451  0.020  1.451
 FG0  N05  C06  single    1.448  0.020  1.448
 FG0  C06  C07  single    1.506  0.020  1.506
 FG0  C07  C16  aromatic  1.390  0.020  1.390
 FG0  C07  C08  aromatic  1.391  0.020  1.391
 FG0  C16  C15  aromatic  1.388  0.020  1.388
 FG0  C08  C09  aromatic  1.387  0.020  1.387
 FG0  C15  C10  aromatic  1.387  0.020  1.387
 FG0  C09  C10  aromatic  1.400  0.020  1.400
 FG0  C09  O14  single    1.356  0.020  1.356
 FG0  C10  O11  single    1.356  0.020  1.356
 FG0  O14  C13  single    1.419  0.020  1.419
 FG0  O11  C12  single    1.419  0.020  1.419
 FG0  C13  C12  single    1.509  0.020  1.509
 FG0  C13  H1   single    0.970  0.020  1.090
 FG0  C15  H2   single    0.930  0.020  1.080
 FG0  C17  H3   single    0.970  0.020  1.090
 FG0  C17  H4   single    0.970  0.020  1.090
 FG0  C20  H5   single    0.970  0.020  1.090
 FG0  C20  H6   single    0.970  0.020  1.090
 FG0  C21  H7   single    0.970  0.020  1.090
 FG0  C21  H8   single    0.970  0.020  1.090
 FG0  C24  H9   single    0.930  0.020  1.080
 FG0  C03  H10  single    0.970  0.020  1.090
 FG0  C03  H11  single    0.970  0.020  1.090
 FG0  C04  H12  single    0.970  0.020  1.090
 FG0  C04  H13  single    0.970  0.020  1.090
 FG0  C06  H14  single    0.970  0.020  1.090
 FG0  C06  H15  single    0.970  0.020  1.090
 FG0  C08  H16  single    0.930  0.020  1.080
 FG0  C12  H17  single    0.970  0.020  1.090
 FG0  C16  H18  single    0.930  0.020  1.080
 FG0  C18  H19  single    0.970  0.020  1.090
 FG0  C18  H20  single    0.970  0.020  1.090
 FG0  C25  H21  single    0.930  0.020  1.080
 FG0  C13  H22  single    0.970  0.020  1.090
 FG0  C12  H23  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
 FG0  O11  C10  C09  121.87  3.000
 FG0  O11  C10  C15  118.89  3.000
 FG0  C09  C10  C15  119.23  3.000
 FG0  H22  C13  H1   108.32  3.000
 FG0  H22  C13  O14  110.17  3.000
 FG0  H1   C13  O14  107.20  3.000
 FG0  H22  C13  C12  110.40  3.000
 FG0  H1   C13  C12  110.43  3.000
 FG0  O14  C13  C12  110.26  3.000
 FG0  H2   C15  C16  120.55  3.000
 FG0  H2   C15  C10  119.02  3.000
 FG0  C16  C15  C10  120.43  3.000
 FG0  H4   C17  H3   106.44  3.000
 FG0  H4   C17  N05  111.76  3.000
 FG0  H3   C17  N05  108.61  3.000
 FG0  H4   C17  C18  109.95  3.000
 FG0  H3   C17  C18  108.88  3.000
 FG0  N05  C17  C18  111.04  3.000
 FG0  H6   C20  H5   107.44  3.000
 FG0  H6   C20  O19  106.70  3.000
 FG0  H5   C20  O19  111.50  3.000
 FG0  H6   C20  C21  110.67  3.000
 FG0  H5   C20  C21  109.48  3.000
 FG0  O19  C20  C21  110.96  3.000
 FG0  H8   C21  H7   106.85  3.000
 FG0  H8   C21  C22  111.00  3.000
 FG0  H7   C21  C22  111.71  3.000
 FG0  H8   C21  C20  110.66  3.000
 FG0  H7   C21  C20  109.60  3.000
 FG0  C22  C21  C20  107.06  3.000
 FG0  S23  C22  C01  111.39  3.000
 FG0  C01  C22  C21  123.90  3.000
 FG0  S23  C22  C21  124.70  3.000
 FG0  H9   C24  S23  120.46  3.000
 FG0  H9   C24  C25  128.02  3.000
 FG0  S23  C24  C25  111.53  3.000
 FG0  C25  C01  C02  126.06  3.000
 FG0  C02  C01  C22  121.43  3.000
 FG0  C25  C01  C22  112.50  3.000
 FG0  O19  C02  C18  110.80  3.000
 FG0  C18  C02  C03  108.28  3.000
 FG0  O19  C02  C03  105.84  3.000
 FG0  C18  C02  C01  110.63  3.000
 FG0  C03  C02  C01  111.11  3.000
 FG0  O19  C02  C01  110.07  3.000
 FG0  H11  C03  H10  106.98  3.000
 FG0  H11  C03  C04  108.75  3.000
 FG0  H10  C03  C04  110.11  3.000
 FG0  H11  C03  C02  108.89  3.000
 FG0  H10  C03  C02  109.78  3.000
 FG0  C04  C03  C02  112.18  3.000
 FG0  H13  C04  H12  106.55  3.000
 FG0  H13  C04  N05  108.87  3.000
 FG0  H12  C04  N05  111.48  3.000
 FG0  H13  C04  C03  108.67  3.000
 FG0  H12  C04  C03  110.33  3.000
 FG0  N05  C04  C03  110.80  3.000
 FG0  C16  C07  C08  118.71  3.000
 FG0  C08  C07  C06  120.13  3.000
 FG0  C16  C07  C06  121.15  3.000
 FG0  H16  C08  C09  118.95  3.000
 FG0  H16  C08  C07  119.99  3.000
 FG0  C09  C08  C07  121.05  3.000
 FG0  O14  C09  C08  118.49  3.000
 FG0  O14  C09  C10  121.68  3.000
 FG0  C08  C09  C10  119.83  3.000
 FG0  H23  C12  H17  108.40  3.000
 FG0  H23  C12  O11  110.13  3.000
 FG0  H17  C12  O11  107.27  3.000
 FG0  H23  C12  C13  110.35  3.000
 FG0  H17  C12  C13  110.41  3.000
 FG0  O11  C12  C13  110.20  3.000
 FG0  H18  C16  C07  119.95  3.000
 FG0  H18  C16  C15  119.31  3.000
 FG0  C07  C16  C15  120.74  3.000
 FG0  H20  C18  H19  106.34  3.000
 FG0  H20  C18  C02  110.67  3.000
 FG0  H19  C18  C02  108.69  3.000
 FG0  H20  C18  C17  109.68  3.000
 FG0  H19  C18  C17  109.18  3.000
 FG0  C02  C18  C17  112.09  3.000
 FG0  H21  C25  C01  124.31  3.000
 FG0  H21  C25  C24  123.02  3.000
 FG0  C01  C25  C24  112.67  3.000
 FG0  C06  N05  C04  112.10  3.000
 FG0  C06  N05  C17  111.46  3.000
 FG0  C04  N05  C17  111.06  3.000
 FG0  C12  O11  C10  114.19  3.000
 FG0  C09  O14  C13  114.44  3.000
 FG0  C02  O19  C20  115.81  3.000
 FG0  C24  S23  C22   91.92  3.000
 FG0  H15  C06  H14  105.97  3.000
 FG0  H15  C06  N05  112.07  3.000
 FG0  H14  C06  N05  107.58  3.000
 FG0  H15  C06  C07  109.25  3.000
 FG0  H14  C06  C07  109.06  3.000
 FG0  N05  C06  C07  112.66  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
 FG0  CONST_01  C07  C16  C15  C10     0.00   0.0  0
 FG0  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 FG0  CONST_03  C08  C07  C16  C15     0.00   0.0  0
 FG0  CONST_04  C08  C09  C10  C15     0.00   0.0  0
 FG0  CONST_05  C25  C24  S23  C22     0.00   0.0  0
 FG0  CONST_06  C24  C25  C01  C22     0.00   0.0  0
 FG0  CONST_07  C01  C22  S23  C24     0.00   0.0  0
 FG0  CONST_08  S23  C24  C25  C01     0.00   0.0  0
 FG0  CONST_09  C16  C07  C08  C09     0.00   0.0  0
 FG0  CONST_10  C16  C15  C10  C09     0.00   0.0  0
 FG0  CONST_11  S23  C22  C01  C25     0.00   0.0  0
 FG0  CONST_12  C02  C01  C22  C21     0.00   0.0  0
 FG0  CONST_13  C02  C01  C25  C24   180.00   0.0  0
 FG0  CONST_14  S23  C22  C01  C02   180.00   0.0  0
 FG0  CONST_15  C06  C07  C16  C15   180.00   0.0  0
 FG0  CONST_16  C09  C08  C07  C06   180.00   0.0  0
 FG0  CONST_17  H18  C16  C15  C10   180.00   0.0  0
 FG0  CONST_18  H16  C08  C09  C10   180.00   0.0  0
 FG0  CONST_19  H9   C24  S23  C22   180.00   0.0  0
 FG0  CONST_20  H21  C25  C01  C22   180.00   0.0  0
 FG0  CONST_21  H2   C15  C16  C07   180.00   0.0  0
 FG0  Var_01    C13  C12  O11  C10    45.05  30.0  1
 FG0  Var_02    C08  C09  O14  C13   165.07  30.0  1
 FG0  Var_03    C01  C02  C18  C17  -173.65  30.0  3
 FG0  Var_04    C03  C04  N05  C17    60.05  30.0  1
 FG0  Var_05    S23  C22  C21  C20  -160.38  30.0  1
 FG0  Var_06    O19  C20  C21  C22   -49.24  30.0  1
 FG0  Var_07    C04  C03  C02  C01   173.68  30.0  3
 FG0  Var_08    N05  C04  C03  C02   -57.08  30.0  1
 FG0  Var_09    N05  C17  C18  C02    56.50  30.0  1
 FG0  Var_10    C18  C17  N05  C04   -59.90  30.0  1
 FG0  Var_11    C12  C13  O14  C09    44.41  30.0  1
 FG0  Var_12    O14  C13  C12  O11   -60.46  30.0  1
 FG0  Var_13    C07  C06  N05  C17  -169.05  30.0  3
 FG0  Var_14    N05  C06  C07  C08    47.00  30.0  3

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
 FG0  plan-1  C21  0.020
 FG0  plan-1  C22  0.020
 FG0  plan-1  C24  0.020
 FG0  plan-1  C01  0.020
 FG0  plan-1  C02  0.020
 FG0  plan-1  C25  0.020
 FG0  plan-1  S23  0.020
 FG0  plan-1  H9   0.020
 FG0  plan-1  H21  0.020
 FG0  plan-2  C10  0.020
 FG0  plan-2  C15  0.020
 FG0  plan-2  C07  0.020
 FG0  plan-2  C08  0.020
 FG0  plan-2  C09  0.020
 FG0  plan-2  C16  0.020
 FG0  plan-2  O11  0.020
 FG0  plan-2  O14  0.020
 FG0  plan-2  H2   0.020
 FG0  plan-2  H16  0.020
 FG0  plan-2  H18  0.020
 FG0  plan-2  C06  0.020

