# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 05:09:32 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methylhexahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
#
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
 NGW  NGW  (2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methylhexahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol  ligand  29  14  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NGW
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
 NGW  O4    O  OH1   0  -0.673   1.9976   1.9921  -0.9720
 NGW  C4    C  CH1   0  -0.006   1.3818   1.2275   0.0418
 NGW  C3    C  CH1   0   0.060  -0.1165   1.4741  -0.0698
 NGW  C5    C  CH1   0  -0.012   1.6504  -0.2695  -0.1255
 NGW  O3    O  OH1   0  -0.666  -0.4461   2.8199   0.1567
 NGW  C2    C  CR15  0  -0.184  -0.8924   0.6337   0.9390
 NGW  N2    N  NR15  0  -0.547  -2.2982   0.5933   0.6093
 NGW  C1    C  CR15  0  -0.080  -0.3733  -0.8223   0.9995
 NGW  C7    C  CR15  0  -0.210  -2.5201  -0.2957  -0.5004
 NGW  C8    C  CH3   0  -0.664  -3.9414  -0.8060  -0.5573
 NGW  S1    S  S2    0  -0.089  -1.3023  -1.7016  -0.3277
 NGW  O5    O  O2    0  -0.465   1.0030  -0.9672   0.9221
 NGW  C6    C  CH2   0  -0.161   3.1239  -0.6026  -0.0512
 NGW  O6    O  OH1   0  -0.668   3.2958  -1.9785  -0.2913
 NGW  H4    H  HOH1  0   0.463   2.8714   2.2622  -0.6769
 NGW  HA    H  HCH1  0   0.226   1.7289   1.5408   1.0376
 NGW  H3    H  HCH1  0   0.215  -0.4059   1.1678  -1.0881
 NGW  H5    H  HCH1  0   0.224   1.2562  -0.5964  -1.1003
 NGW  HB    H  HOH1  0   0.449   0.0344   3.3504  -0.4880
 NGW  H2    H  HCR5  0   0.283  -0.7687   1.0859   1.9274
 NGW  HC    H  HNR5  0   0.365  -2.8250   0.2756   1.4151
 NGW  H1    H  HCR5  0   0.284  -0.6560  -1.2670   1.9544
 NGW  H6    H  HOH1  0   0.456   4.2394  -2.1614  -0.3008
 NGW  H7    H  HCR5  0   0.273  -2.2788   0.2103  -1.4360
 NGW  H81C  H  HCH3  0   0.244  -4.6315   0.0314  -0.6726
 NGW  H82C  H  HCH3  0   0.248  -4.0811  -1.4736  -1.4061
 NGW  H83C  H  HCH3  0   0.233  -4.2009  -1.3507   0.3515
 NGW  H61C  H  HCH2  0   0.205   3.6478   0.0029  -0.7997
 NGW  H62C  H  HCH2  0   0.198   3.5120  -0.3075   0.9341

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
 NGW  O4  C4    single  1.411  0.020  1.411
 NGW  C4  C3    single  1.523  0.020  1.523
 NGW  C4  C5    single  1.530  0.020  1.530
 NGW  C3  O3    single  1.404  0.020  1.404
 NGW  C3  C2    single  1.525  0.020  1.525
 NGW  C2  N2    single  1.445  0.020  1.445
 NGW  C2  C1    single  1.547  0.020  1.547
 NGW  N2  C7    single  1.439  0.020  1.439
 NGW  C7  C8    single  1.511  0.020  1.511
 NGW  C7  S1    single  1.868  0.020  1.868
 NGW  S1  C1    single  1.843  0.020  1.843
 NGW  C1  O5    single  1.386  0.020  1.386
 NGW  O5  C5    single  1.415  0.020  1.415
 NGW  C5  C6    single  1.512  0.020  1.512
 NGW  O6  C6    single  1.407  0.020  1.407
 NGW  O4  H4    single  0.850  0.020  0.980
 NGW  C4  HA    single  0.970  0.020  1.090
 NGW  C3  H3    single  0.970  0.020  1.090
 NGW  C5  H5    single  0.970  0.020  1.090
 NGW  O3  HB    single  0.850  0.020  0.980
 NGW  C2  H2    single  0.970  0.020  1.090
 NGW  N2  HC    single  0.890  0.020  1.040
 NGW  C1  H1    single  0.970  0.020  1.090
 NGW  C7  H7    single  0.970  0.020  1.090
 NGW  C8  H81C  single  0.970  0.020  1.090
 NGW  C8  H82C  single  0.970  0.020  1.090
 NGW  C8  H83C  single  0.970  0.020  1.090
 NGW  C6  H61C  single  0.970  0.020  1.090
 NGW  C6  H62C  single  0.970  0.020  1.090
 NGW  O6  H6    single  0.850  0.020  0.980

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
 NGW  H4    O4  C4    109.17  3.000
 NGW  HA    C4  C5    108.80  3.000
 NGW  HA    C4  C3    109.31  3.000
 NGW  C5    C4  C3    108.86  3.000
 NGW  HA    C4  O4    111.00  3.000
 NGW  C5    C4  O4    112.02  3.000
 NGW  C3    C4  O4    106.80  3.000
 NGW  H3    C3  C2    108.93  3.000
 NGW  H3    C3  O3    110.72  3.000
 NGW  C2    C3  O3    107.59  3.000
 NGW  H3    C3  C4    106.33  3.000
 NGW  C2    C3  C4    111.28  3.000
 NGW  O3    C3  C4    111.99  3.000
 NGW  H5    C5  C6    109.08  3.000
 NGW  H5    C5  O5    110.19  3.000
 NGW  C6    C5  O5    107.50  3.000
 NGW  H5    C5  C4    108.93  3.000
 NGW  C6    C5  C4    112.40  3.000
 NGW  O5    C5  C4    108.73  3.000
 NGW  HB    O3  C3    107.63  3.000
 NGW  H2    C2  C1    108.41  3.000
 NGW  H2    C2  N2    109.14  3.000
 NGW  C1    C2  N2    108.01  3.000
 NGW  H2    C2  C3    108.20  3.000
 NGW  C1    C2  C3    111.95  3.000
 NGW  N2    C2  C3    111.07  3.000
 NGW  HC    N2  C7    109.83  3.000
 NGW  HC    N2  C2    109.45  3.000
 NGW  C7    N2  C2    110.08  3.000
 NGW  H1    C1  O5    105.29  3.000
 NGW  H1    C1  S1    107.78  3.000
 NGW  O5    C1  S1    114.23  3.000
 NGW  H1    C1  C2    109.33  3.000
 NGW  O5    C1  C2    115.43  3.000
 NGW  S1    C1  C2    104.58  3.000
 NGW  H7    C7  S1    106.52  3.000
 NGW  H7    C7  C8    109.41  3.000
 NGW  S1    C7  C8    111.26  3.000
 NGW  H7    C7  N2    109.92  3.000
 NGW  S1    C7  N2    107.05  3.000
 NGW  C8    C7  N2    112.50  3.000
 NGW  H83C  C8  H82C  108.23  3.000
 NGW  H83C  C8  H81C  108.71  3.000
 NGW  H82C  C8  H81C  107.88  3.000
 NGW  H83C  C8  C7    111.15  3.000
 NGW  H82C  C8  C7    110.92  3.000
 NGW  H81C  C8  C7    109.86  3.000
 NGW  C7    S1  C1     92.07  3.000
 NGW  C1    O5  C5    116.36  3.000
 NGW  H62C  C6  H61C  107.16  3.000
 NGW  H62C  C6  O6    111.85  3.000
 NGW  H61C  C6  O6    111.42  3.000
 NGW  H62C  C6  C5    109.20  3.000
 NGW  H61C  C6  C5    108.09  3.000
 NGW  O6    C6  C5    109.02  3.000
 NGW  H6    O6  C6    107.91  3.000

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
 NGW  chir_01  C4  O4  C3  C5  negativ
 NGW  chir_02  C3  O3  C4  C2  negativ
 NGW  chir_03  C5  O5  C6  C4  positiv
 NGW  chir_04  C2  N2  C1  C3  negativ
 NGW  chir_05  C1  S1  O5  C2  negativ
 NGW  chir_06  C7  S1  N2  C8  positiv

