# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 10:25:44 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 6-azanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](N)(=O)=O)[C@@H](O)[C@H]3O
#
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
 JZU  JZU  6-azanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine  ligand  38  23  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JZU
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
 JZU  S     S  S     0   1.495  -4.2244  -1.3221   0.3605
 JZU  N1    N  N     0  -0.474   5.3181  -0.8737   0.8798
 JZU  C2    C  CR16  0   0.047   4.8096   0.2699   1.3295
 JZU  N3    N  N     0  -0.458   3.6136   0.7842   1.0991
 JZU  C4    C  CR56  0   0.494   2.8841  -0.0019   0.3125
 JZU  C5    C  CR56  0  -0.011   3.2720  -1.2173  -0.2274
 JZU  C6    C  CR6   0   0.462   4.5718  -1.6538   0.0892
 JZU  N6    N  NH2   0  -0.816   5.0799  -2.7996  -0.3639
 JZU  N7    N  N     0  -0.446   2.2649  -1.7574  -0.9862
 JZU  C8    C  CR15  0   0.114   1.3019  -0.8906  -0.9094
 JZU  N9    N  NR5   0  -0.541   1.6109   0.2011  -0.1411
 JZU  C1'   C  CH1   0   0.211   0.7602   1.3167   0.1772
 JZU  N18   N  NC2   0  -0.892  -4.1491  -1.8750  -1.1952
 JZU  C2'   C  CH1   0  -0.052   0.2397   2.0701  -1.0465
 JZU  O2'   O  OH1   0  -0.652   1.1919   2.9973  -1.4697
 JZU  O2S   O  OS    0  -0.672  -5.3115  -0.3618   0.3718
 JZU  C3'   C  CH1   0  -0.026  -1.0553   2.6726  -0.4965
 JZU  O3'   O  OH1   0  -0.666  -0.7886   3.7932   0.3040
 JZU  O3S   O  OS    0  -0.661  -4.2138  -2.3929   1.3408
 JZU  C4'   C  CH1   0  -0.012  -1.5502   1.5455   0.4013
 JZU  O4'   O  O2    0  -0.496  -0.3785   0.8605   0.8575
 JZU  C5'   C  CH2   0  -0.294  -2.4670   0.5749  -0.3228
 JZU  N5'   N  NC1   0  -0.751  -2.8173  -0.5145   0.5733
 JZU  HN6   H  HNH2  0   0.404   6.0161  -3.0715  -0.1182
 JZU  HN6A  H  HNH2  0   0.412   4.5463  -3.4083  -0.9592
 JZU  H8    H  HCR5  0   0.290   0.3411  -0.9965  -1.3914
 JZU  H1'   H  HCH1  0   0.267   1.3583   1.9853   0.8049
 JZU  HN18  H  HNC2  0   0.412  -3.5098  -2.6548  -1.3068
 JZU  HN1A  H  HNC2  0   0.418  -5.0656  -2.1150  -1.5592
 JZU  H2'   H  HCH1  0   0.251  -0.0090   1.3582  -1.8438
 JZU  HO2'  H  HOH1  0   0.471   1.0014   3.2477  -2.3795
 JZU  H3'   H  HCH1  0   0.257  -1.7732   2.9013  -1.2954
 JZU  HO3'  H  HOH1  0   0.451  -0.1849   4.3703  -0.1787
 JZU  H4'   H  HCH1  0   0.272  -2.0807   1.9417   1.2713
 JZU  H5'   H  HCH2  0   0.279  -3.3751   1.1103  -0.6009
 JZU  H5'A  H  HCH2  0   0.247  -2.0123   0.2089  -1.2502
 JZU  HN5'  H  HNC1  0   0.414  -2.0502  -1.1216   0.8390
 JZU  H2    H  HCR6  0   0.253   5.4651   0.8526   1.9676

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
 JZU  S    N18   single    1.653  0.020  1.653
 JZU  S    O2S   double    1.451  0.020  1.451
 JZU  S    O3S   double    1.452  0.020  1.452
 JZU  S    N5'   single    1.636  0.020  1.636
 JZU  N1   C2    aromatic  1.330  0.020  1.330
 JZU  N1   C6    aromatic  1.338  0.020  1.338
 JZU  C2   N3    aromatic  1.322  0.020  1.322
 JZU  N3   C4    aromatic  1.330  0.020  1.330
 JZU  C4   C5    aromatic  1.385  0.020  1.385
 JZU  C4   N9    aromatic  1.367  0.020  1.367
 JZU  C5   C6    aromatic  1.407  0.020  1.407
 JZU  C5   N7    aromatic  1.372  0.020  1.372
 JZU  C6   N6    single    1.333  0.020  1.333
 JZU  N7   C8    aromatic  1.298  0.020  1.298
 JZU  C8   N9    aromatic  1.370  0.020  1.370
 JZU  N9   C1'   single    1.439  0.020  1.439
 JZU  C1'  C2'   single    1.528  0.020  1.528
 JZU  C1'  O4'   single    1.403  0.020  1.403
 JZU  C2'  O2'   single    1.395  0.020  1.395
 JZU  C2'  C3'   single    1.531  0.020  1.531
 JZU  C3'  O3'   single    1.403  0.020  1.403
 JZU  C3'  C4'   single    1.524  0.020  1.524
 JZU  C4'  O4'   single    1.432  0.020  1.432
 JZU  C4'  C5'   single    1.519  0.020  1.519
 JZU  C5'  N5'   single    1.453  0.020  1.453
 JZU  C2   H2    single    0.930  0.020  1.080
 JZU  N6   HN6   single    0.860  0.020  1.020
 JZU  N6   HN6A  single    0.860  0.020  1.020
 JZU  C8   H8    single    0.930  0.020  1.080
 JZU  C1'  H1'   single    0.970  0.020  1.090
 JZU  N18  HN18  single    0.890  0.020  1.040
 JZU  N18  HN1A  single    0.890  0.020  1.040
 JZU  C2'  H2'   single    0.970  0.020  1.090
 JZU  O2'  HO2'  single    0.850  0.020  0.980
 JZU  C3'  H3'   single    0.970  0.020  1.090
 JZU  O3'  HO3'  single    0.850  0.020  0.980
 JZU  C4'  H4'   single    0.970  0.020  1.090
 JZU  C5'  H5'   single    0.970  0.020  1.090
 JZU  C5'  H5'A  single    0.970  0.020  1.090
 JZU  N5'  HN5'  single    0.890  0.020  1.040

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
 JZU  N5'   S    O3S   105.66  3.000
 JZU  N5'   S    O2S   108.46  3.000
 JZU  O3S   S    O2S   119.24  3.000
 JZU  N5'   S    N18   104.38  3.000
 JZU  O3S   S    N18   112.86  3.000
 JZU  O2S   S    N18   105.25  3.000
 JZU  C6    N1   C2    119.19  3.000
 JZU  H2    C2   N3    116.11  3.000
 JZU  H2    C2   N1    115.45  3.000
 JZU  N3    C2   N1    128.43  3.000
 JZU  C4    N3   C2    111.67  3.000
 JZU  N9    C4   C5    105.18  3.000
 JZU  N9    C4   N3    128.27  3.000
 JZU  C5    C4   N3    126.55  3.000
 JZU  N7    C5   C6    132.88  3.000
 JZU  N7    C5   C4    110.82  3.000
 JZU  C6    C5   C4    116.30  3.000
 JZU  N6    C6   C5    122.84  3.000
 JZU  N6    C6   N1    119.30  3.000
 JZU  C5    C6   N1    117.86  3.000
 JZU  HN6A  N6   HN6   118.39  3.000
 JZU  HN6A  N6   C6    121.32  3.000
 JZU  HN6   N6   C6    120.29  3.000
 JZU  C8    N7   C5    104.42  3.000
 JZU  H8    C8   N9    121.94  3.000
 JZU  H8    C8   N7    124.62  3.000
 JZU  N9    C8   N7    113.45  3.000
 JZU  C1'   N9   C8    127.48  3.000
 JZU  C1'   N9   C4    126.35  3.000
 JZU  C8    N9   C4    106.13  3.000
 JZU  H1'   C1'  O4'   111.35  3.000
 JZU  H1'   C1'  C2'   110.12  3.000
 JZU  O4'   C1'  C2'   105.79  3.000
 JZU  H1'   C1'  N9    106.10  3.000
 JZU  O4'   C1'  N9    109.58  3.000
 JZU  C2'   C1'  N9    113.98  3.000
 JZU  HN1A  N18  HN18  110.36  3.000
 JZU  HN1A  N18  S     112.06  3.000
 JZU  HN18  N18  S     112.91  3.000
 JZU  H2'   C2'  C3'   108.95  3.000
 JZU  H2'   C2'  O2'   111.44  3.000
 JZU  C3'   C2'  O2'   115.14  3.000
 JZU  H2'   C2'  C1'   109.82  3.000
 JZU  C3'   C2'  C1'   101.21  3.000
 JZU  O2'   C2'  C1'   109.76  3.000
 JZU  HO2'  O2'  C2'   108.94  3.000
 JZU  H3'   C3'  C4'   111.74  3.000
 JZU  H3'   C3'  O3'   111.90  3.000
 JZU  C4'   C3'  O3'   108.45  3.000
 JZU  H3'   C3'  C2'   111.95  3.000
 JZU  C4'   C3'  C2'   101.27  3.000
 JZU  O3'   C3'  C2'   111.02  3.000
 JZU  HO3'  O3'  C3'   108.14  3.000
 JZU  H4'   C4'  C5'   108.55  3.000
 JZU  H4'   C4'  O4'   108.47  3.000
 JZU  C5'   C4'  O4'   109.89  3.000
 JZU  H4'   C4'  C3'   111.00  3.000
 JZU  C5'   C4'  C3'   112.82  3.000
 JZU  O4'   C4'  C3'   106.01  3.000
 JZU  C4'   O4'  C1'   110.75  3.000
 JZU  H5'A  C5'  H5'   107.09  3.000
 JZU  H5'A  C5'  N5'   111.81  3.000
 JZU  H5'   C5'  N5'   108.94  3.000
 JZU  H5'A  C5'  C4'   111.49  3.000
 JZU  H5'   C5'  C4'   108.10  3.000
 JZU  N5'   C5'  C4'   109.30  3.000
 JZU  HN5'  N5'  C5'   115.35  3.000
 JZU  HN5'  N5'  S     112.90  3.000
 JZU  C5'   N5'  S     119.80  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
 JZU  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 JZU  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 JZU  CONST_03  N7    C5   C6   N1    180.00   0.0  0
 JZU  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 JZU  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 JZU  CONST_06  N9    C4   N3   C2    180.00   0.0  0
 JZU  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 JZU  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 JZU  CONST_09  N7    C5   C4   N3    180.00   0.0  0
 JZU  CONST_10  C8    N9   C4   N3    180.00   0.0  0
 JZU  CONST_11  C8    N7   C5   C4      0.00   0.0  0
 JZU  CONST_12  N7    C8   N9   C4      0.00   0.0  0
 JZU  CONST_13  C8    N9   C4   C5      0.00   0.0  0
 JZU  CONST_14  N9    C8   N7   C5      0.00   0.0  0
 JZU  CONST_15  N9    C4   C5   C6    180.00   0.0  0
 JZU  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 JZU  CONST_17  N9    C4   C5   N7      0.00   0.0  0
 JZU  CONST_18  C1'   N9   C4   N3      0.00   0.0  0
 JZU  CONST_19  C1'   N9   C4   C5    180.00   0.0  0
 JZU  CONST_20  C1'   N9   C8   N7    180.00   0.0  0
 JZU  CONST_21  N6    C6   N1   C2    180.00   0.0  0
 JZU  CONST_22  N6    C6   C5   C4    180.00   0.0  0
 JZU  CONST_23  N7    C5   C6   N6      0.00   0.0  0
 JZU  CONST_24  H2    C2   N3   C4    180.00   0.0  0
 JZU  CONST_25  H8    C8   N9   C4    180.00   0.0  0
 JZU  CONST_26  HN6   N6   C6   N1      0.00   0.0  0
 JZU  CONST_27  HN6A  N6   C6   N1    180.00   0.0  0
 JZU  Var_01    C4'   C5'  N5'  S     153.39  30.0  2
 JZU  Var_02    C5'   N5'  S    N18    56.49  30.0  3
 JZU  Var_03    HN18  N18  S    O2S  -171.81  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
 JZU  chir_01  C1'  N9   C2'  O4'  negativ
 JZU  chir_02  C2'  O2'  C3'  C1'  positiv
 JZU  chir_03  C3'  O3'  C4'  C2'  positiv
 JZU  chir_04  C4'  O4'  C3'  C5'  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
 JZU  plan-1  N1    0.020
 JZU  plan-1  C2    0.020
 JZU  plan-1  N3    0.020
 JZU  plan-1  C4    0.020
 JZU  plan-1  C5    0.020
 JZU  plan-1  C6    0.020
 JZU  plan-1  N6    0.020
 JZU  plan-1  N7    0.020
 JZU  plan-1  C8    0.020
 JZU  plan-1  N9    0.020
 JZU  plan-1  C1'   0.020
 JZU  plan-1  H8    0.020
 JZU  plan-1  H2    0.020
 JZU  plan-2  C6    0.020
 JZU  plan-2  N6    0.020
 JZU  plan-2  HN6   0.020
 JZU  plan-2  HN6A  0.020

