# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 21:20:55 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: (9bR)-9b-(3-methylphenyl)-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(c1)[C@]23SCCN2C(=O)c4ccccc34
#
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
 BM1  BM1  (9bR)-9b-(3-methylphenyl)-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one  ligand  35  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BM1
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
 BM1  S1    S  S2    0   0.043  -1.5144   1.7985   0.1528
 BM1  C2    C  CH2   0  -0.554  -3.0760   0.9755  -0.3180
 BM1  C3    C  CH2   0  -0.318  -2.7719  -0.5229  -0.3027
 BM1  C5    C  CR5   0  -0.222  -0.5054   0.2464  -0.0626
 BM1  N4    N  NR5   0  -0.469  -1.4033  -0.6556  -0.7376
 BM1  C6    C  CR5   0   0.528  -1.0358  -0.9083  -2.0361
 BM1  OE    O  O     0  -0.441  -1.6977  -1.5097  -2.8550
 BM1  C7    C  CR56  0  -0.071   0.2930  -0.2919  -2.2100
 BM1  C12   C  CR56  0   0.221   0.6041   0.4225  -1.0655
 BM1  C8    C  CR16  0  -0.288   1.1362  -0.3199  -3.3080
 BM1  C9    C  CR16  0  -0.259   2.3242   0.3925  -3.2259
 BM1  C10   C  CR16  0  -0.234   2.6442   1.1048  -2.0703
 BM1  C11   C  CR16  0  -0.322   1.7912   1.1240  -0.9718
 BM1  C13   C  CR6   0   0.232   0.0051  -0.2866   1.2597
 BM1  C14   C  CR16  0  -0.354   0.5259   0.5804   2.2166
 BM1  C15   C  CR6   0   0.116   1.0801   0.1082   3.4008
 BM1  CA    C  CH3   0  -0.724   1.6650   1.0536   4.4091
 BM1  C16   C  CR16  0  -0.306   1.0901  -1.2681   3.6265
 BM1  C17   C  CR16  0  -0.224   0.5691  -2.1389   2.6840
 BM1  C18   C  CR16  0  -0.313   0.0341  -1.6547   1.4966
 BM1  H21   H  HCH2  0   0.292  -3.8558   1.2387   0.3944
 BM1  H22   H  HCH2  0   0.283  -3.3761   1.3086  -1.3103
 BM1  H31   H  HCH2  0   0.273  -2.8783  -0.9250   0.7051
 BM1  H32   H  HCH2  0   0.290  -3.4325  -1.0797  -0.9641
 BM1  H81   H  HCR6  0   0.267   0.8781  -0.8804  -4.1974
 BM1  H91   H  HCR6  0   0.270   3.0110   0.3970  -4.0615
 BM1  H101  H  HCR6  0   0.271   3.5756   1.6541  -2.0279
 BM1  H111  H  HCR6  0   0.262   2.0593   1.6789  -0.0821
 BM1  H141  H  HCR6  0   0.245   0.4950   1.6515   2.0488
 BM1  HA1   H  HCH3  0   0.250   2.7558   1.0137   4.3921
 BM1  HA2   H  HCH3  0   0.245   1.3711   2.0836   4.2117
 BM1  HA3   H  HCH3  0   0.247   1.3511   0.8004   5.4218
 BM1  H161  H  HCR6  0   0.251   1.5047  -1.6570   4.5490
 BM1  H171  H  HCR6  0   0.257   0.5769  -3.2049   2.8716
 BM1  H181  H  HCR6  0   0.257  -0.3659  -2.3452   0.7659

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
 BM1  S1   C2    single    1.827  0.020  1.827
 BM1  S1   C5    single    1.864  0.020  1.864
 BM1  C2   C3    single    1.529  0.020  1.529
 BM1  C2   H21   single    0.970  0.020  1.090
 BM1  C2   H22   single    0.970  0.020  1.090
 BM1  C3   N4    single    1.442  0.020  1.442
 BM1  C3   H31   single    0.970  0.020  1.090
 BM1  C3   H32   single    0.970  0.020  1.090
 BM1  C5   N4    single    1.441  0.020  1.441
 BM1  C5   C12   single    1.506  0.020  1.506
 BM1  C5   C13   single    1.514  0.020  1.514
 BM1  N4   C6    single    1.373  0.020  1.373
 BM1  C6   OE    double    1.213  0.020  1.213
 BM1  C6   C7    single    1.475  0.020  1.475
 BM1  C7   C12   aromatic  1.385  0.020  1.385
 BM1  C7   C8    aromatic  1.385  0.020  1.385
 BM1  C12  C11   aromatic  1.382  0.020  1.382
 BM1  C8   C9    aromatic  1.388  0.020  1.388
 BM1  C8   H81   single    0.930  0.020  1.080
 BM1  C9   C10   aromatic  1.395  0.020  1.395
 BM1  C9   H91   single    0.930  0.020  1.080
 BM1  C10  C11   aromatic  1.391  0.020  1.391
 BM1  C10  H101  single    0.930  0.020  1.080
 BM1  C11  H111  single    0.930  0.020  1.080
 BM1  C13  C14   aromatic  1.392  0.020  1.392
 BM1  C13  C18   aromatic  1.389  0.020  1.389
 BM1  C14  C15   aromatic  1.390  0.020  1.390
 BM1  C14  H141  single    0.930  0.020  1.080
 BM1  C15  CA    single    1.501  0.020  1.501
 BM1  C15  C16   aromatic  1.395  0.020  1.395
 BM1  CA   HA1   single    0.970  0.020  1.090
 BM1  CA   HA2   single    0.970  0.020  1.090
 BM1  CA   HA3   single    0.970  0.020  1.090
 BM1  C16  C17   aromatic  1.385  0.020  1.385
 BM1  C16  H161  single    0.930  0.020  1.080
 BM1  C17  C18   aromatic  1.389  0.020  1.389
 BM1  C17  H171  single    0.930  0.020  1.080
 BM1  C18  H181  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
 BM1  C5    S1   C2    93.31  3.000
 BM1  H22   C2   H21  108.96  3.000
 BM1  H22   C2   C3   111.33  3.000
 BM1  H21   C2   C3   111.90  3.000
 BM1  H22   C2   S1   109.42  3.000
 BM1  H21   C2   S1   109.56  3.000
 BM1  C3    C2   S1   105.60  3.000
 BM1  H32   C3   H31  108.29  3.000
 BM1  H32   C3   N4   110.23  3.000
 BM1  H31   C3   N4   109.71  3.000
 BM1  H32   C3   C2   112.01  3.000
 BM1  H31   C3   C2   110.56  3.000
 BM1  N4    C3   C2   106.02  3.000
 BM1  C13   C5   C12  111.98  3.000
 BM1  C13   C5   N4   113.51  3.000
 BM1  C12   C5   N4   102.73  3.000
 BM1  C13   C5   S1   112.01  3.000
 BM1  C12   C5   S1   112.24  3.000
 BM1  N4    C5   S1   103.78  3.000
 BM1  C6    N4   C5   113.05  3.000
 BM1  C6    N4   C3   123.79  3.000
 BM1  C5    N4   C3   113.11  3.000
 BM1  C7    C6   OE   128.27  3.000
 BM1  C7    C6   N4   106.00  3.000
 BM1  OE    C6   N4   125.73  3.000
 BM1  C8    C7   C12  121.94  3.000
 BM1  C8    C7   C6   129.32  3.000
 BM1  C12   C7   C6   108.70  3.000
 BM1  C11   C12  C7   120.73  3.000
 BM1  C11   C12  C5   130.32  3.000
 BM1  C7    C12  C5   108.94  3.000
 BM1  H81   C8   C9   121.24  3.000
 BM1  H81   C8   C7   121.12  3.000
 BM1  C9    C8   C7   117.65  3.000
 BM1  H91   C9   C10  119.50  3.000
 BM1  H91   C9   C8   120.00  3.000
 BM1  C10   C9   C8   120.50  3.000
 BM1  H101  C10  C11  119.33  3.000
 BM1  H101  C10  C9   119.29  3.000
 BM1  C11   C10  C9   121.38  3.000
 BM1  H111  C11  C10  120.29  3.000
 BM1  H111  C11  C12  121.92  3.000
 BM1  C10   C11  C12  117.79  3.000
 BM1  C18   C13  C14  119.23  3.000
 BM1  C18   C13  C5   120.18  3.000
 BM1  C14   C13  C5   120.47  3.000
 BM1  H141  C14  C15  118.59  3.000
 BM1  H141  C14  C13  119.87  3.000
 BM1  C15   C14  C13  121.54  3.000
 BM1  C16   C15  CA   120.67  3.000
 BM1  C16   C15  C14  118.41  3.000
 BM1  CA    C15  C14  120.91  3.000
 BM1  HA3   CA   HA2  108.08  3.000
 BM1  HA3   CA   HA1  107.08  3.000
 BM1  HA2   CA   HA1  107.54  3.000
 BM1  HA3   CA   C15  111.44  3.000
 BM1  HA2   CA   C15  111.64  3.000
 BM1  HA1   CA   C15  110.85  3.000
 BM1  H161  C16  C17  119.85  3.000
 BM1  H161  C16  C15  119.65  3.000
 BM1  C17   C16  C15  120.51  3.000
 BM1  H171  C17  C18  119.61  3.000
 BM1  H171  C17  C16  119.90  3.000
 BM1  C18   C17  C16  120.49  3.000
 BM1  H181  C18  C17  119.81  3.000
 BM1  H181  C18  C13  120.38  3.000
 BM1  C17   C18  C13  119.81  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
 BM1  CONST_01  C10   C11  C12  C7      0.00   0.0  0
 BM1  CONST_02  C10   C9   C8   C7      0.00   0.0  0
 BM1  CONST_03  C9    C8   C7   C12     0.00   0.0  0
 BM1  CONST_04  C9    C10  C11  C12     0.00   0.0  0
 BM1  CONST_05  C11   C12  C7   C8      0.00   0.0  0
 BM1  CONST_06  C11   C10  C9   C8      0.00   0.0  0
 BM1  CONST_07  C16   C15  C14  C13     0.00   0.0  0
 BM1  CONST_08  C16   C17  C18  C13     0.00   0.0  0
 BM1  CONST_09  C17   C18  C13  C14     0.00   0.0  0
 BM1  CONST_10  C17   C16  C15  C14     0.00   0.0  0
 BM1  CONST_11  C18   C13  C14  C15     0.00   0.0  0
 BM1  CONST_12  C18   C17  C16  C15     0.00   0.0  0
 BM1  CONST_13  C15   C14  C13  C5    180.00   0.0  0
 BM1  CONST_14  C17   C18  C13  C5    180.00   0.0  0
 BM1  CONST_16  C7    C6   N4   C5      0.00   0.0  0
 BM1  CONST_17  CA    C15  C14  C13   180.00   0.0  0
 BM1  CONST_18  C17   C16  C15  CA    180.00   0.0  0
 BM1  CONST_20  OE    C6   N4   C5    180.00   0.0  0
 BM1  CONST_21  H111  C11  C12  C5      0.00   0.0  0
 BM1  CONST_22  H141  C14  C13  C5      0.00   0.0  0
 BM1  CONST_23  H181  C18  C13  C5      0.00   0.0  0
 BM1  CONST_24  H81   C8   C7   C6      0.00   0.0  0
 BM1  CONST_25  H91   C9   C8   C7    180.00   0.0  0
 BM1  CONST_26  H101  C10  C11  C12   180.00   0.0  0
 BM1  CONST_27  H171  C17  C18  C13   180.00   0.0  0
 BM1  CONST_28  H161  C16  C15  C14   180.00   0.0  0
 BM1  Var_01    N4    C3   C2   S1    -34.14  30.0  1
 BM1  Var_02    C5    N4   C3   C2     47.85  30.0  1
 BM1  Var_03    H21   C2   S1   C5    133.33  30.0  1
 BM1  Var_04    HA1   CA   C15  C14  -105.53  30.0  2

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
 BM1  chir_01  C5  N4  C12  C13  positiv

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
 BM1  plan-1  C5    0.020
 BM1  plan-1  C13   0.020
 BM1  plan-1  C14   0.020
 BM1  plan-1  C15   0.020
 BM1  plan-1  CA    0.020
 BM1  plan-1  C16   0.020
 BM1  plan-1  C17   0.020
 BM1  plan-1  C18   0.020
 BM1  plan-1  H141  0.020
 BM1  plan-1  H161  0.020
 BM1  plan-1  H171  0.020
 BM1  plan-1  H181  0.020
 BM1  plan-2  C3    0.020
 BM1  plan-2  C5    0.020
 BM1  plan-2  N4    0.020
 BM1  plan-2  C6    0.020
 BM1  plan-2  OE    0.020
 BM1  plan-2  C7    0.020
 BM1  plan-2  C12   0.020
 BM1  plan-2  C8    0.020
 BM1  plan-2  C9    0.020
 BM1  plan-2  C10   0.020
 BM1  plan-2  C11   0.020
 BM1  plan-2  H81   0.020
 BM1  plan-2  H91   0.020
 BM1  plan-2  H101  0.020
 BM1  plan-2  H111  0.020

