# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 17:36:19 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: (3Z,6S,7R,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-6,7,8-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCN=C1SC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)CN12
#
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
 6DJ  6DJ  (3Z,6S,7R,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-6,7,8-triol  ligand  37  17  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6DJ
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
 6DJ  O2   O  OH1   0  -0.675  -2.6793   2.6155   0.7531
 6DJ  C2   C  CH1   0   0.026  -1.9005   1.4924   0.3998
 6DJ  C3   C  CH1   0   0.006  -2.7894   0.5670  -0.4218
 6DJ  O3   O  OH1   0  -0.676  -3.2241   1.1737  -1.6154
 6DJ  C1   C  CH2   0  -0.357  -1.3906   0.7544   1.6380
 6DJ  N5   N  NT    0  -0.449  -0.7420  -0.4832   1.2673
 6DJ  C5   C  CH1   0  -0.129  -1.5396  -1.3911   0.4701
 6DJ  C4   C  CH1   0   0.030  -2.0450  -0.7127  -0.8005
 6DJ  O4   O  OH1   0  -0.656  -0.9494  -0.4492  -1.6365
 6DJ  S6   S  S2    0   0.006   1.0464  -2.0467   0.2360
 6DJ  C6   C  CH2   0  -0.561  -0.6733  -2.6242   0.2215
 6DJ  C7   C  C     0   0.346   0.6067  -0.5109   1.0238
 6DJ  N8   N  N     0  -0.444   1.4023   0.4101   1.3614
 6DJ  C9   C  CH2   0  -0.319   2.8115   0.2649   1.0935
 6DJ  C10  C  CH2   0  -0.415   3.1953   0.8023  -0.2823
 6DJ  C11  C  CH2   0  -0.424   4.6900   0.6968  -0.5551
 6DJ  C12  C  CH3   0  -0.661   5.0804   1.2305  -1.9262
 6DJ  H1   H  HOH1  0   0.460  -2.0896   3.3425   0.9735
 6DJ  H2   H  HCH1  0   0.222  -1.0372   1.7920  -0.2082
 6DJ  H3   H  HCH1  0   0.208  -3.6493   0.2764   0.2041
 6DJ  H4   H  HOH1  0   0.453  -3.5473   2.0564  -1.4033
 6DJ  H5   H  HCH2  0   0.266  -0.6842   1.3720   2.1904
 6DJ  H6   H  HCH2  0   0.251  -2.2278   0.5286   2.3063
 6DJ  H7   H  HCH1  0   0.284  -2.4184  -1.6921   1.0492
 6DJ  H8   H  HCH1  0   0.235  -2.7596  -1.3978  -1.2827
 6DJ  H9   H  HOH1  0   0.451  -1.2515   0.1157  -2.3567
 6DJ  H10  H  HCH2  0   0.296  -0.8106  -3.3604   1.0113
 6DJ  H11  H  HCH2  0   0.292  -0.8925  -3.0954  -0.7345
 6DJ  H12  H  HCH2  0   0.225   3.3653   0.8198   1.8562
 6DJ  H13  H  HCH2  0   0.198   3.1503  -0.7791   1.1799
 6DJ  H14  H  HCH2  0   0.214   2.6399   0.2535  -1.0497
 6DJ  H15  H  HCH2  0   0.213   2.8776   1.8472  -0.3588
 6DJ  H16  H  HCH2  0   0.212   5.2390   1.2426   0.2185
 6DJ  H17  H  HCH2  0   0.213   5.0037  -0.3482  -0.4670
 6DJ  H18  H  HCH3  0   0.217   4.5677   0.6889  -2.7231
 6DJ  H19  H  HCH3  0   0.217   4.8221   2.2863  -2.0274
 6DJ  H20  H  HCH3  0   0.227   6.1529   1.1366  -2.1003

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
 6DJ  O2   C2   single  1.412  0.020  1.412
 6DJ  C11  C10  single  1.523  0.020  1.523
 6DJ  C11  C12  single  1.522  0.020  1.522
 6DJ  C1   C2   single  1.529  0.020  1.529
 6DJ  C1   N5   single  1.446  0.020  1.446
 6DJ  C10  C9   single  1.526  0.020  1.526
 6DJ  C2   C3   single  1.524  0.020  1.524
 6DJ  C9   N8   single  1.442  0.020  1.442
 6DJ  N8   C7   double  1.263  0.020  1.263
 6DJ  N5   C7   single  1.371  0.020  1.371
 6DJ  N5   C5   single  1.448  0.020  1.448
 6DJ  C7   S6   single  1.781  0.020  1.781
 6DJ  C3   O3   single  1.408  0.020  1.408
 6DJ  C3   C4   single  1.528  0.020  1.528
 6DJ  C5   C4   single  1.526  0.020  1.526
 6DJ  C5   C6   single  1.527  0.020  1.527
 6DJ  C4   O4   single  1.403  0.020  1.403
 6DJ  S6   C6   single  1.814  0.020  1.814
 6DJ  O2   H1   single  0.850  0.020  0.980
 6DJ  C2   H2   single  0.970  0.020  1.090
 6DJ  C3   H3   single  0.970  0.020  1.090
 6DJ  O3   H4   single  0.850  0.020  0.980
 6DJ  C1   H5   single  0.970  0.020  1.090
 6DJ  C1   H6   single  0.970  0.020  1.090
 6DJ  C5   H7   single  0.970  0.020  1.090
 6DJ  C4   H8   single  0.970  0.020  1.090
 6DJ  O4   H9   single  0.850  0.020  0.980
 6DJ  C6   H10  single  0.970  0.020  1.090
 6DJ  C6   H11  single  0.970  0.020  1.090
 6DJ  C9   H12  single  0.970  0.020  1.090
 6DJ  C9   H13  single  0.970  0.020  1.090
 6DJ  C10  H14  single  0.970  0.020  1.090
 6DJ  C10  H15  single  0.970  0.020  1.090
 6DJ  C11  H16  single  0.970  0.020  1.090
 6DJ  C11  H17  single  0.970  0.020  1.090
 6DJ  C12  H18  single  0.970  0.020  1.090
 6DJ  C12  H19  single  0.970  0.020  1.090
 6DJ  C12  H20  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
 6DJ  H1   O2   C2   108.69  3.000
 6DJ  H2   C2   C1   108.54  3.000
 6DJ  H2   C2   C3   109.02  3.000
 6DJ  C1   C2   C3   109.76  3.000
 6DJ  H2   C2   O2   110.82  3.000
 6DJ  C3   C2   O2   107.23  3.000
 6DJ  C1   C2   O2   111.43  3.000
 6DJ  H3   C3   C4   107.45  3.000
 6DJ  H3   C3   O3   110.73  3.000
 6DJ  C4   C3   O3   107.53  3.000
 6DJ  H3   C3   C2   108.00  3.000
 6DJ  C4   C3   C2   110.98  3.000
 6DJ  O3   C3   C2   112.06  3.000
 6DJ  H4   O3   C3   108.17  3.000
 6DJ  H6   C1   H5   107.67  3.000
 6DJ  H6   C1   N5   108.84  3.000
 6DJ  H5   C1   N5   108.94  3.000
 6DJ  H6   C1   C2   109.81  3.000
 6DJ  H5   C1   C2   110.70  3.000
 6DJ  N5   C1   C2   110.80  3.000
 6DJ  C7   N5   C5   115.57  3.000
 6DJ  C5   N5   C1   115.53  3.000
 6DJ  C7   N5   C1   120.28  3.000
 6DJ  H7   C5   C6   108.63  3.000
 6DJ  H7   C5   C4   107.27  3.000
 6DJ  C6   C5   C4   114.28  3.000
 6DJ  H7   C5   N5   108.87  3.000
 6DJ  C6   C5   N5   106.47  3.000
 6DJ  C4   C5   N5   111.22  3.000
 6DJ  H8   C4   O4   111.27  3.000
 6DJ  H8   C4   C5   107.63  3.000
 6DJ  O4   C4   C5   108.72  3.000
 6DJ  H8   C4   C3   108.26  3.000
 6DJ  O4   C4   C3   111.76  3.000
 6DJ  C5   C4   C3   109.10  3.000
 6DJ  H9   O4   C4   108.09  3.000
 6DJ  C7   S6   C6    92.52  3.000
 6DJ  H11  C6   H10  108.61  3.000
 6DJ  H11  C6   S6   109.62  3.000
 6DJ  H10  C6   S6   109.21  3.000
 6DJ  H11  C6   C5   112.23  3.000
 6DJ  H10  C6   C5   110.88  3.000
 6DJ  S6   C6   C5   106.22  3.000
 6DJ  N8   C7   S6   126.27  3.000
 6DJ  S6   C7   N5   109.81  3.000
 6DJ  N8   C7   N5   123.89  3.000
 6DJ  C9   N8   C7   119.51  3.000
 6DJ  H13  C9   H12  105.69  3.000
 6DJ  H13  C9   C10  109.10  3.000
 6DJ  H12  C9   C10  108.82  3.000
 6DJ  H13  C9   N8   112.44  3.000
 6DJ  H12  C9   N8   108.32  3.000
 6DJ  C10  C9   N8   112.20  3.000
 6DJ  H15  C10  H14  106.40  3.000
 6DJ  H15  C10  C11  109.78  3.000
 6DJ  H14  C10  C11  109.74  3.000
 6DJ  H15  C10  C9   109.03  3.000
 6DJ  H14  C10  C9   109.13  3.000
 6DJ  C11  C10  C9   112.58  3.000
 6DJ  H17  C11  H16  105.99  3.000
 6DJ  H17  C11  C12  109.49  3.000
 6DJ  H16  C11  C12  109.46  3.000
 6DJ  H17  C11  C10  109.45  3.000
 6DJ  H16  C11  C10  109.34  3.000
 6DJ  C12  C11  C10  112.87  3.000
 6DJ  H20  C12  H19  107.54  3.000
 6DJ  H20  C12  H18  107.62  3.000
 6DJ  H19  C12  H18  107.52  3.000
 6DJ  H20  C12  C11  111.46  3.000
 6DJ  H19  C12  C11  111.21  3.000
 6DJ  H18  C12  C11  111.29  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
 6DJ  CONST_01  S6   C7   N5   C1    180.00   0.0  0
 6DJ  CONST_05  C9   N8   C7   N5    180.00   0.0  0
 6DJ  CONST_06  C9   N8   C7   S6      0.00   0.0  0
 6DJ  Var_01    C7   N5   C1   C2     91.06  30.0  1
 6DJ  Var_02    N8   C7   S6   C6    178.82  30.0  1
 6DJ  Var_03    H10  C6   S6   C7   -103.28  30.0  1
 6DJ  Var_04    C10  C9   N8   C7     89.16  30.0  2
 6DJ  Var_05    C11  C10  C9   N8    178.03  30.0  1
 6DJ  Var_06    C12  C11  C10  C9    179.97  30.0  2
 6DJ  Var_07    H18  C12  C11  C10   -59.39  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
 6DJ  chir_01  C2  O2  C1  C3  negativ
 6DJ  chir_02  C3  O3  C2  C4  positiv
 6DJ  chir_03  C5  N5  C6  C4  positiv
 6DJ  chir_04  C4  O4  C5  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
 6DJ  plan-1  C1  0.020
 6DJ  plan-1  N5  0.020
 6DJ  plan-1  C5  0.020
 6DJ  plan-1  S6  0.020
 6DJ  plan-1  C7  0.020
 6DJ  plan-1  N8  0.020
 6DJ  plan-1  C9  0.020

