# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 06:27:21 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2
#
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
 CGB  CGB  (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol  ligand  25  12  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CGB
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
 CGB  O2    O  OH1   0  -0.675  -2.6136   0.0810  -0.5647
 CGB  C2    C  CT    0   0.352  -1.3069  -0.1978  -0.1775
 CGB  N1    N  NH1   0  -0.606  -0.6724  -1.1933  -1.0476
 CGB  C8    C  CH2   0  -0.523  -1.1606  -0.7624   1.2559
 CGB  C7    C  CH2   0  -0.467   0.0609  -1.6954   1.1709
 CGB  C6    C  CH1   0  -0.186   0.5225  -1.5642  -0.2977
 CGB  C3    C  CH1   0   0.057  -0.4926   1.0875  -0.3697
 CGB  O3    O  OH1   0  -0.672  -1.0863   2.1266   0.3659
 CGB  C4    C  CH1   0  -0.056   0.9564   0.8641   0.0617
 CGB  O4    O  OH1   0  -0.683   1.7246   1.9852  -0.3438
 CGB  C5    C  CH1   0   0.077   1.5250  -0.4336  -0.5087
 CGB  O5    O  OH1   0  -0.674   2.7450  -0.7813   0.1044
 CGB  HO    H  HOH1  0   0.450  -3.1888  -0.6313  -0.2649
 CGB  H1    H  HNH1  0   0.354  -1.2811  -2.0040  -1.1180
 CGB  H8C1  H  HCH2  0   0.249  -1.0486   0.0254   2.0020
 CGB  H8C2  H  HCH2  0   0.249  -2.0603  -1.3226   1.5235
 CGB  H7C1  H  HCH2  0   0.243   0.8456  -1.4473   1.8869
 CGB  H7C2  H  HCH2  0   0.247  -0.2293  -2.7278   1.3686
 CGB  H6    H  HCH1  0   0.255   0.9406  -2.4944  -0.6860
 CGB  H3    H  HCH1  0   0.211  -0.5047   1.3135  -1.4478
 CGB  HA    H  HOH1  0   0.447  -0.5119   2.8969   0.2992
 CGB  H4    H  HCH1  0   0.232   0.9756   0.7854   1.1569
 CGB  HB    H  HOH1  0   0.460   2.2676   2.2750   0.3932
 CGB  H5    H  HCH1  0   0.210   1.6550  -0.3123  -1.5939
 CGB  HC    H  HOH1  0   0.448   3.3893  -0.0936  -0.0912

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
 CGB  O2  C2    single  1.391  0.020  1.391
 CGB  O2  HO    single  0.850  0.020  0.980
 CGB  C2  N1    single  1.467  0.020  1.467
 CGB  C2  C8    single  1.547  0.020  1.547
 CGB  C2  C3    single  1.534  0.020  1.534
 CGB  N1  C6    single  1.459  0.020  1.459
 CGB  N1  H1    single  0.890  0.020  1.040
 CGB  C8  C7    single  1.539  0.020  1.539
 CGB  C8  H8C1  single  0.970  0.020  1.090
 CGB  C8  H8C2  single  0.970  0.020  1.090
 CGB  C7  C6    single  1.545  0.020  1.545
 CGB  C7  H7C1  single  0.970  0.020  1.090
 CGB  C7  H7C2  single  0.970  0.020  1.090
 CGB  C6  C5    single  1.526  0.020  1.526
 CGB  C6  H6    single  0.970  0.020  1.090
 CGB  C3  O3    single  1.405  0.020  1.405
 CGB  C3  C4    single  1.528  0.020  1.528
 CGB  C3  H3    single  0.970  0.020  1.090
 CGB  O3  HA    single  0.850  0.020  0.980
 CGB  C4  O4    single  1.418  0.020  1.418
 CGB  C4  C5    single  1.527  0.020  1.527
 CGB  C4  H4    single  0.970  0.020  1.090
 CGB  O4  HB    single  0.850  0.020  0.980
 CGB  C5  O5    single  1.409  0.020  1.409
 CGB  C5  H5    single  0.970  0.020  1.090
 CGB  O5  HC    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
 CGB  HO    O2  C2    109.03  3.000
 CGB  C3    C2  C8    111.82  3.000
 CGB  C3    C2  N1    105.36  3.000
 CGB  C8    C2  N1    105.13  3.000
 CGB  C3    C2  O2    107.21  3.000
 CGB  C8    C2  O2    114.82  3.000
 CGB  N1    C2  O2    112.17  3.000
 CGB  H1    N1  C6    108.87  3.000
 CGB  H1    N1  C2    108.88  3.000
 CGB  C6    N1  C2    102.83  3.000
 CGB  H8C2  C8  H8C1  106.69  3.000
 CGB  H8C2  C8  C7    110.86  3.000
 CGB  H8C1  C8  C7    113.21  3.000
 CGB  H8C2  C8  C2    109.63  3.000
 CGB  H8C1  C8  C2    112.31  3.000
 CGB  C7    C8  C2    104.18  3.000
 CGB  H7C2  C7  H7C1  106.72  3.000
 CGB  H7C2  C7  C6    109.40  3.000
 CGB  H7C1  C7  C6    112.93  3.000
 CGB  H7C2  C7  C8    110.65  3.000
 CGB  H7C1  C7  C8    113.37  3.000
 CGB  C6    C7  C8    103.77  3.000
 CGB  H6    C6  C5    109.31  3.000
 CGB  H6    C6  C7    112.35  3.000
 CGB  C5    C6  C7    113.00  3.000
 CGB  H6    C6  N1    110.34  3.000
 CGB  C5    C6  N1    106.18  3.000
 CGB  C7    C6  N1    105.40  3.000
 CGB  H3    C3  C4    108.46  3.000
 CGB  H3    C3  O3    110.86  3.000
 CGB  C4    C3  O3    111.16  3.000
 CGB  H3    C3  C2    106.79  3.000
 CGB  C4    C3  C2    110.21  3.000
 CGB  O3    C3  C2    109.26  3.000
 CGB  HA    O3  C3    107.65  3.000
 CGB  H4    C4  C5    107.76  3.000
 CGB  H4    C4  O4    109.40  3.000
 CGB  C5    C4  O4    111.30  3.000
 CGB  H4    C4  C3    107.97  3.000
 CGB  C5    C4  C3    111.83  3.000
 CGB  O4    C4  C3    108.50  3.000
 CGB  HB    O4  C4    109.00  3.000
 CGB  H5    C5  O5    110.75  3.000
 CGB  H5    C5  C4    108.59  3.000
 CGB  O5    C5  C4    111.69  3.000
 CGB  H5    C5  C6    107.21  3.000
 CGB  O5    C5  C6    109.02  3.000
 CGB  C4    C5  C6    109.47  3.000
 CGB  HC    O5  C5    108.36  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
 CGB  Var_01  C6  C7  C8  C2  0.97  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
 CGB  chir_01  C2  N1  C8  C3  negativ
 CGB  chir_02  C6  N1  C5  C7  negativ
 CGB  chir_03  C3  O3  C4  C2  negativ
 CGB  chir_04  C4  O4  C3  C5  negativ
 CGB  chir_05  C5  O5  C4  C6  positiv

