# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 13:33:57 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
#
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
 BTI  BTI  5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanal  ligand  31  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BTI
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
 BTI  C11   C  C1    0   0.190  -5.6244  -0.4109  -0.3098
 BTI  O11   O  O     0  -0.383  -6.6683  -0.2631   0.2768
 BTI  C10   C  CH2   0  -0.547  -4.4217   0.4676  -0.1764
 BTI  C9    C  CH2   0  -0.439  -3.1589  -0.3487   0.1020
 BTI  C8    C  CH2   0  -0.413  -1.9106   0.5227   0.1524
 BTI  C7    C  CH2   0  -0.422  -0.6586  -0.2849   0.4724
 BTI  C2    C  CH1   0  -0.362   0.5916   0.5654   0.6054
 BTI  S1    S  S2    0  -0.022   1.1078   1.3163  -0.9729
 BTI  C6    C  CH2   0  -0.570   2.6850   1.7780  -0.2113
 BTI  C5    C  CR15  0  -0.043   3.1002   0.6017   0.6820
 BTI  N3    N  NR15  0  -0.661   3.8849  -0.3943   0.0015
 BTI  C3    C  CR5   0   0.642   3.2387  -1.5726  -0.1815
 BTI  O3    O  O     0  -0.528   3.6729  -2.5582  -0.7580
 BTI  N2    N  NR15  0  -0.656   2.0161  -1.4569   0.4078
 BTI  C4    C  CR15  0  -0.067   1.8287  -0.1999   1.0878
 BTI  H11   H  H     0   0.181  -5.4938  -1.2482  -1.0206
 BTI  H102  H  HCH2  0   0.263  -4.3034   0.9901  -1.1336
 BTI  H103  H  HCH2  0   0.251  -4.5881   1.2216   0.5950
 BTI  H92   H  HCH2  0   0.235  -3.2700  -0.8827   1.0503
 BTI  H93   H  HCH2  0   0.231  -3.0384  -1.1129  -0.6720
 BTI  H82   H  HCH2  0   0.225  -1.7931   1.0380  -0.8063
 BTI  H83   H  HCH2  0   0.225  -2.0400   1.3038   0.9080
 BTI  H72   H  HCH2  0   0.241  -0.8093  -0.8120   1.4211
 BTI  H73   H  HCH2  0   0.234  -0.5034  -1.0524  -0.2906
 BTI  H2    H  HCH1  0   0.275   0.4029   1.3747   1.3191
 BTI  H62   H  HCH2  0   0.289   3.4273   1.9907  -0.9800
 BTI  H63   H  HCH2  0   0.275   2.5526   2.6778   0.3911
 BTI  H5    H  HCR5  0   0.278   3.6306   0.9850   1.5562
 BTI  HN3   H  HNR5  0   0.399   4.7363  -0.1763  -0.4880
 BTI  HN2   H  HNR5  0   0.399   1.5038  -2.2820   0.6714
 BTI  H4    H  HCR5  0   0.281   1.7648  -0.3411   2.1706

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
 BTI  C11  O11   double  1.207  0.020  1.207
 BTI  C11  C10   single  1.495  0.020  1.495
 BTI  C11  H11   single  0.930  0.020  1.080
 BTI  C10  C9    single  1.529  0.020  1.529
 BTI  C10  H102  single  0.970  0.020  1.090
 BTI  C10  H103  single  0.970  0.020  1.090
 BTI  C9   C8    single  1.523  0.020  1.523
 BTI  C9   H92   single  0.970  0.020  1.090
 BTI  C9   H93   single  0.970  0.020  1.090
 BTI  C8   C7    single  1.524  0.020  1.524
 BTI  C8   H82   single  0.970  0.020  1.090
 BTI  C8   H83   single  0.970  0.020  1.090
 BTI  C7   C2    single  1.518  0.020  1.518
 BTI  C7   H72   single  0.970  0.020  1.090
 BTI  C7   H73   single  0.970  0.020  1.090
 BTI  C2   S1    single  1.822  0.020  1.822
 BTI  C2   C4    single  1.533  0.020  1.533
 BTI  C2   H2    single  0.970  0.020  1.090
 BTI  S1   C6    single  1.811  0.020  1.811
 BTI  C6   C5    single  1.534  0.020  1.534
 BTI  C6   H62   single  0.970  0.020  1.090
 BTI  C6   H63   single  0.970  0.020  1.090
 BTI  C5   N3    single  1.439  0.020  1.439
 BTI  C5   C4    single  1.557  0.020  1.557
 BTI  C5   H5    single  0.970  0.020  1.090
 BTI  N3   C3    single  1.356  0.020  1.356
 BTI  N3   HN3   single  0.860  0.020  1.020
 BTI  C3   O3    double  1.222  0.020  1.222
 BTI  C3   N2    single  1.362  0.020  1.362
 BTI  N2   C4    single  1.441  0.020  1.441
 BTI  N2   HN2   single  0.890  0.020  1.040
 BTI  C4   H4    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
 BTI  H11   C11  C10   114.03  3.000
 BTI  H11   C11  O11   120.48  3.000
 BTI  C10   C11  O11   125.49  3.000
 BTI  H103  C10  H102  107.71  3.000
 BTI  H103  C10  C9    111.47  3.000
 BTI  H102  C10  C9    108.91  3.000
 BTI  H103  C10  C11   110.26  3.000
 BTI  H102  C10  C11   106.78  3.000
 BTI  C9    C10  C11   111.52  3.000
 BTI  H93   C9   H92   106.46  3.000
 BTI  H93   C9   C8    109.43  3.000
 BTI  H92   C9   C8    109.50  3.000
 BTI  H93   C9   C10   109.57  3.000
 BTI  H92   C9   C10   109.54  3.000
 BTI  C8    C9   C10   112.17  3.000
 BTI  H83   C8   H82   106.35  3.000
 BTI  H83   C8   C7    109.29  3.000
 BTI  H82   C8   C7    110.19  3.000
 BTI  H83   C8   C9    109.53  3.000
 BTI  H82   C8   C9    109.16  3.000
 BTI  C7    C8   C9    112.15  3.000
 BTI  H73   C7   H72   106.62  3.000
 BTI  H73   C7   C2    109.72  3.000
 BTI  H72   C7   C2    107.88  3.000
 BTI  H73   C7   C8    110.01  3.000
 BTI  H72   C7   C8    108.89  3.000
 BTI  C2    C7   C8    113.47  3.000
 BTI  H2    C2   C4    107.63  3.000
 BTI  H2    C2   S1    107.98  3.000
 BTI  C4    C2   S1    104.46  3.000
 BTI  H2    C2   C7    109.21  3.000
 BTI  C4    C2   C7    114.37  3.000
 BTI  S1    C2   C7    112.85  3.000
 BTI  C6    S1   C2     89.29  3.000
 BTI  H63   C6   H62   108.14  3.000
 BTI  H63   C6   C5    110.10  3.000
 BTI  H62   C6   C5    112.10  3.000
 BTI  H63   C6   S1    109.68  3.000
 BTI  H62   C6   S1    110.26  3.000
 BTI  C5    C6   S1    106.56  3.000
 BTI  H5    C5   C4    111.64  3.000
 BTI  H5    C5   N3    110.90  3.000
 BTI  C4    C5   N3    102.25  3.000
 BTI  H5    C5   C6    109.18  3.000
 BTI  C4    C5   C6    108.99  3.000
 BTI  N3    C5   C6    113.75  3.000
 BTI  HN3   N3   C3    121.72  3.000
 BTI  HN3   N3   C5    122.80  3.000
 BTI  C3    N3   C5    113.91  3.000
 BTI  N2    C3   O3    126.29  3.000
 BTI  N2    C3   N3    107.19  3.000
 BTI  O3    C3   N3    126.53  3.000
 BTI  HN2   N2   C4    121.69  3.000
 BTI  HN2   N2   C3    120.04  3.000
 BTI  C4    N2   C3    113.26  3.000
 BTI  H4    C4   N2    111.23  3.000
 BTI  H4    C4   C5    111.85  3.000
 BTI  N2    C4   C5    102.70  3.000
 BTI  H4    C4   C2    109.20  3.000
 BTI  N2    C4   C2    113.07  3.000
 BTI  C5    C4   C2    108.67  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
 BTI  CONST_01  N2   C3   N3   C5      0.00   0.0  0
 BTI  CONST_02  C4   N2   C3   N3      0.00   0.0  0
 BTI  CONST_03  O3   C3   N3   C5    180.00   0.0  0
 BTI  CONST_04  C4   N2   C3   O3    180.00   0.0  0
 BTI  CONST_06  HN3  N3   C3   N2    180.00   0.0  0
 BTI  Var_01    C5   C6   S1   C2     39.47  30.0  1
 BTI  Var_02    C2   C7   C8   C9   -176.83  30.0  3
 BTI  Var_03    C8   C9   C10  C11   176.35  30.0  3
 BTI  Var_04    C9   C10  C11  O11   129.17  30.0  3
 BTI  Var_05    C7   C8   C9   C10   178.23  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
 BTI  chir_01  C2  C7  S1  C4  positiv
 BTI  chir_02  C5  N3  C4  C6  positiv
 BTI  chir_03  C4  N2  C2  C5  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
 BTI  plan-1  C5   0.020
 BTI  plan-1  N3   0.020
 BTI  plan-1  C3   0.020
 BTI  plan-1  O3   0.020
 BTI  plan-1  N2   0.020
 BTI  plan-1  C4   0.020
 BTI  plan-1  HN3  0.020
 BTI  plan-1  HN2  0.020
 BTI  plan-2  C11  0.020
 BTI  plan-2  O11  0.020
 BTI  plan-2  C10  0.020
 BTI  plan-2  H11  0.020

