# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 05:53:44 2022
#   Inital geometry file: a 78 line input string
#   Ligand name: 6-bromanylspiro[3~{H}-chromene-2,4'-piperidine]-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc2OC3(CCNCC3)CC(=O)c2c1
#
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
 U8T  U8T  6-bromanylspiro[3~{H}-chromene-2,4'-piperidine]-4-one  ligand  31  17  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_U8T
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
 U8T  O1   O   O     0  -0.383  9.4928  32.0830  58.6595
 U8T  C6   C   CR6   0   0.398  8.4605  31.6067  58.2398
 U8T  C1   C   CR66  0  -0.139  8.1287  30.1769  58.3866
 U8T  C7   C   C     0  -0.581  7.3790  32.4268  57.5886
 U8T  C8   C   CR6   0   0.179  6.6640  31.6374  56.4988
 U8T  C12  C   CH2   0  -0.441  7.6159  31.2888  55.3356
 U8T  C11  C   CH2   0  -0.300  6.8805  31.2171  53.9954
 U8T  N    N   NH1   0  -0.603  5.5579  30.6649  54.2036
 U8T  C10  C   CH2   0  -0.264  4.6847  31.5918  54.9102
 U8T  C9   C   CH2   0  -0.492  5.4655  32.3958  55.9571
 U8T  O    O   O     0  -0.466  6.1288  30.4325  57.0841
 U8T  C    C   CR66  0   0.404  6.9461  29.6825  57.8250
 U8T  C5   C   CR16  0  -0.353  6.5869  28.3502  58.0384
 U8T  C4   C   CR16  0  -0.205  7.4013  27.5228  58.7829
 U8T  C3   C   CR6   0  -0.125  8.5933  28.0136  59.3165
 U8T  BR   BR  BR    0  -0.043  9.7104  26.8581  60.3076
 U8T  C2   C   CR16  0  -0.247  8.9557  29.3281  59.1263
 U8T  H1   H   H     0   0.283  7.7940  33.3505  57.1848
 U8T  H2   H   H     0   0.295  6.6641  32.7059  58.3730
 U8T  H3   H   HCH2  0   0.250  8.1263  30.3440  55.5367
 U8T  H4   H   HCH2  0   0.245  8.3982  32.0485  55.2702
 U8T  H5   H   HCH2  0   0.242  7.4317  30.5708  53.3115
 U8T  H6   H   HCH2  0   0.199  6.8614  32.2152  53.5304
 U8T  H7   H   HNH1  0   0.352  5.1407  30.4099  53.3194
 U8T  H9   H   HCH2  0   0.208  4.1937  32.3060  54.2354
 U8T  H10  H   HCH2  0   0.222  3.8875  31.0250  55.3967
 U8T  H11  H   HCH2  0   0.250  5.8474  33.3199  55.5162
 U8T  H12  H   HCH2  0   0.258  4.8030  32.6938  56.7724
 U8T  H13  H   HCR6  0   0.281  5.6708  27.9662  57.6088
 U8T  H14  H   HCR6  0   0.289  7.1109  26.4915  58.9345
 U8T  H15  H   HCR6  0   0.286  9.8697  29.7252  59.5489

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
 U8T  C11  N    single    1.448  0.020  1.448
 U8T  C11  C12  single    1.530  0.020  1.530
 U8T  N    C10  single    1.456  0.020  1.456
 U8T  C10  C9   single    1.534  0.020  1.534
 U8T  C12  C8   single    1.543  0.020  1.543
 U8T  C9   C8   single    1.518  0.020  1.518
 U8T  C8   O    single    1.443  0.020  1.443
 U8T  C8   C7   single    1.524  0.020  1.524
 U8T  O    C    single    1.334  0.020  1.334
 U8T  C7   C6   single    1.505  0.020  1.505
 U8T  C    C5   aromatic  1.396  0.020  1.396
 U8T  C    C1   aromatic  1.399  0.020  1.399
 U8T  C5   C4   aromatic  1.379  0.020  1.379
 U8T  C6   C1   single    1.475  0.020  1.475
 U8T  C6   O1   double    1.212  0.020  1.212
 U8T  C1   C2   aromatic  1.397  0.020  1.397
 U8T  C4   C3   aromatic  1.395  0.020  1.395
 U8T  C2   C3   aromatic  1.377  0.020  1.377
 U8T  C3   BR   single    1.888  0.020  1.888
 U8T  C7   H1   single    0.970  0.020  1.090
 U8T  C7   H2   single    0.970  0.020  1.090
 U8T  C12  H3   single    0.970  0.020  1.090
 U8T  C12  H4   single    0.970  0.020  1.090
 U8T  C11  H5   single    0.970  0.020  1.090
 U8T  C11  H6   single    0.970  0.020  1.090
 U8T  N    H7   single    0.890  0.020  1.040
 U8T  C10  H9   single    0.970  0.020  1.090
 U8T  C10  H10  single    0.970  0.020  1.090
 U8T  C9   H11  single    0.970  0.020  1.090
 U8T  C9   H12  single    0.970  0.020  1.090
 U8T  C5   H13  single    0.930  0.020  1.080
 U8T  C4   H14  single    0.930  0.020  1.080
 U8T  C2   H15  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
 U8T  C7   C6   C1   114.18  3.000
 U8T  C1   C6   O1   122.55  3.000
 U8T  C7   C6   O1   123.20  3.000
 U8T  C2   C1   C    119.88  3.000
 U8T  C2   C1   C6   120.56  3.000
 U8T  C    C1   C6   119.51  3.000
 U8T  H2   C7   H1   107.29  3.000
 U8T  H2   C7   C8   109.71  3.000
 U8T  H1   C7   C8   110.65  3.000
 U8T  H2   C7   C6   107.30  3.000
 U8T  H1   C7   C6   110.39  3.000
 U8T  C8   C7   C6   111.36  3.000
 U8T  O    C8   C9   105.61  3.000
 U8T  O    C8   C12  110.25  3.000
 U8T  C9   C8   C12  109.32  3.000
 U8T  O    C8   C7   108.46  3.000
 U8T  C9   C8   C7   111.52  3.000
 U8T  C12  C8   C7   111.52  3.000
 U8T  H4   C12  H3   106.13  3.000
 U8T  H4   C12  C11  108.92  3.000
 U8T  H3   C12  C11  110.20  3.000
 U8T  H4   C12  C8   109.25  3.000
 U8T  H3   C12  C8   110.17  3.000
 U8T  C11  C12  C8   111.98  3.000
 U8T  H6   C11  H5   106.33  3.000
 U8T  H6   C11  N    112.99  3.000
 U8T  H5   C11  N    109.01  3.000
 U8T  H6   C11  C12  109.61  3.000
 U8T  H5   C11  C12  109.51  3.000
 U8T  N    C11  C12  109.32  3.000
 U8T  H7   N    C10  109.73  3.000
 U8T  H7   N    C11  110.34  3.000
 U8T  C10  N    C11  112.00  3.000
 U8T  H10  C10  H9   106.54  3.000
 U8T  H10  C10  C9   109.85  3.000
 U8T  H9   C10  C9   107.82  3.000
 U8T  H10  C10  N    108.87  3.000
 U8T  H9   C10  N    112.57  3.000
 U8T  C9   C10  N    111.07  3.000
 U8T  H12  C9   H11  106.41  3.000
 U8T  H12  C9   C10  110.11  3.000
 U8T  H11  C9   C10  110.24  3.000
 U8T  H12  C9   C8   110.42  3.000
 U8T  H11  C9   C8   106.89  3.000
 U8T  C10  C9   C8   112.55  3.000
 U8T  C    O    C8   117.88  3.000
 U8T  C5   C    O    117.63  3.000
 U8T  C5   C    C1   119.55  3.000
 U8T  O    C    C1   122.82  3.000
 U8T  H13  C5   C4   120.09  3.000
 U8T  H13  C5   C    119.71  3.000
 U8T  C4   C5   C    120.20  3.000
 U8T  H14  C4   C3   120.74  3.000
 U8T  H14  C4   C5   119.27  3.000
 U8T  C3   C4   C5   119.99  3.000
 U8T  C2   C3   BR   120.07  3.000
 U8T  BR   C3   C4   119.40  3.000
 U8T  C2   C3   C4   120.53  3.000
 U8T  H15  C2   C3   121.24  3.000
 U8T  H15  C2   C1   118.93  3.000
 U8T  C3   C2   C1   119.83  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
 U8T  CONST_01  C4   C5   C    C1      0.00   0.0  0
 U8T  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 U8T  CONST_03  C3   C4   C5   C       0.00   0.0  0
 U8T  CONST_04  C3   C2   C1   C       0.00   0.0  0
 U8T  CONST_05  C2   C1   C    C5      0.00   0.0  0
 U8T  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 U8T  CONST_07  BR   C3   C2   C1    180.00   0.0  0
 U8T  CONST_08  BR   C3   C4   C5    180.00   0.0  0
 U8T  CONST_09  H15  C2   C1   C6      0.00   0.0  0
 U8T  CONST_10  H13  C5   C    C1    180.00   0.0  0
 U8T  CONST_11  H14  C4   C5   C     180.00   0.0  0
 U8T  Var_01    C12  C8   C7   C6    -64.45  30.0  1
 U8T  Var_02    C8   C7   C6   C1    -36.20  30.0  1
 U8T  Var_03    C11  C12  C8   C7   -148.91  30.0  3
 U8T  Var_04    C10  C9   C8   C7   -176.99  30.0  3
 U8T  Var_05    C    C1   C6   C7      5.76  30.0  1
 U8T  Var_06    N    C11  C12  C8    -35.84  30.0  1
 U8T  Var_07    N    C10  C9   C8    -28.67  30.0  1
 U8T  Var_08    C5   C    O    C8   -160.37  30.0  1
 U8T  Var_09    C10  N    C11  C12    70.61  30.0  1
 U8T  Var_10    C9   C10  N    C11   -35.83  30.0  1

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
 U8T  plan-1  O1   0.020
 U8T  plan-1  C6   0.020
 U8T  plan-1  C1   0.020
 U8T  plan-1  C7   0.020
 U8T  plan-2  C6   0.020
 U8T  plan-2  C1   0.020
 U8T  plan-2  O    0.020
 U8T  plan-2  C    0.020
 U8T  plan-2  C5   0.020
 U8T  plan-2  C4   0.020
 U8T  plan-2  C3   0.020
 U8T  plan-2  BR   0.020
 U8T  plan-2  C2   0.020
 U8T  plan-2  H13  0.020
 U8T  plan-2  H14  0.020
 U8T  plan-2  H15  0.020

