# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 14:12:44 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (aminoacetyl)sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC(=O)N[S](=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n2cnc3c(N)ncnc23
#
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
 DRV  DRV  '[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (aminoacetyl)sulfamate'  ligand  44  27  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DRV
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
 DRV  C4    C  CR56  0   0.494   3.9370  -0.0973   0.2772
 DRV  C5    C  CR56  0  -0.012   4.5779  -1.2089  -0.2448
 DRV  C6    C  CR6   0   0.462   5.8475  -1.5037   0.2858
 DRV  C8    C  CR15  0   0.113   2.7308  -1.0854  -1.2594
 DRV  N1    N  N     0  -0.474   6.3300  -0.6966   1.2379
 DRV  N3    N  N     0  -0.457   4.4018   0.7127   1.2244
 DRV  N     N  NH2   0  -0.788  -6.1965  -1.2934  -2.5011
 DRV  CA    C  CH2   0  -0.415  -6.0197  -0.4097  -1.3780
 DRV  C     C  C     0   0.571  -4.8501  -0.8420  -0.5221
 DRV  O     O  O     0  -0.413  -4.1416  -1.7905  -0.7381
 DRV  NAO   N  NC1   0  -0.833  -4.6571  -0.0190   0.5768
 DRV  SBA   S  S     0   1.631  -3.5173  -0.2982   1.7494
 DRV  OAD   O  OS    0  -0.633  -3.6528   0.8003   2.6729
 DRV  OAE   O  OS    0  -0.610  -3.5680  -1.6610   2.1987
 DRV  O5'   O  OC2   0  -0.570  -2.1503  -0.1927   0.9560
 DRV  C5'   C  CH2   0  -0.198  -1.7264   1.0973   0.4701
 DRV  C4'   C  CH1   0  -0.011  -0.5944   0.8605  -0.4938
 DRV  O4'   O  O2    0  -0.488   0.5172   0.2829   0.1786
 DRV  C3'   C  CH1   0  -0.024  -0.0793   2.1605  -1.1079
 DRV  O3'   O  OH1   0  -0.657  -0.8597   2.5072  -2.2135
 DRV  C2'   C  CH1   0  -0.041   1.3664   1.7763  -1.4130
 DRV  O2'   O  OH1   0  -0.654   2.2761   2.8271  -1.5306
 DRV  C1'   C  CH1   0   0.195   1.7059   0.9421  -0.1822
 DRV  N9    N  NR5   0  -0.540   2.7464  -0.0267  -0.3898
 DRV  N7    N  N     0  -0.448   3.8043  -1.8136  -1.2031
 DRV  C2    C  CR16  0   0.047   5.5985   0.3377   1.6426
 DRV  N6    N  NH2   0  -0.816   6.5759  -2.5429  -0.1217
 DRV  H8    H  HCR5  0   0.301   1.8901  -1.2737  -1.9108
 DRV  HN    H  HNH2  0   0.354  -6.6312  -2.1562  -2.2027
 DRV  HNA   H  HNH2  0   0.363  -6.8346  -0.8665  -3.1581
 DRV  HA    H  HCH2  0   0.283  -5.8026   0.5982  -1.7431
 DRV  HAA   H  HCH2  0   0.257  -6.8929  -0.3051  -0.7185
 DRV  HNAO  H  HNC1  0   0.456  -5.2722   0.7702   0.7391
 DRV  H5'   H  HCH2  0   0.266  -2.5433   1.5980  -0.0567
 DRV  H5'A  H  HCH2  0   0.272  -1.4061   1.7178   1.3086
 DRV  H4'   H  HCH1  0   0.259  -0.9292   0.1906  -1.2969
 DRV  H3'   H  HCH1  0   0.244  -0.0763   2.9576  -0.3488
 DRV  HO3'  H  HOH1  0   0.465  -0.7289   3.4399  -2.4078
 DRV  H2'   H  HCH1  0   0.249   1.3657   1.1369  -2.3080
 DRV  HO2'  H  HOH1  0   0.466   2.2383   3.1729  -2.4272
 DRV  H1'   H  HCH1  0   0.270   2.0545   1.5954   0.6252
 DRV  H2    H  HCR6  0   0.253   6.0467   0.9494   2.4182
 DRV  HN6   H  HNH2  0   0.412   6.2275  -3.1821  -0.8141
 DRV  HN6A  H  HNH2  0   0.404   7.4699  -2.7328   0.2969

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
 DRV  C4   C5    aromatic  1.385  0.020  1.385
 DRV  C4   N3    aromatic  1.330  0.020  1.330
 DRV  C4   N9    aromatic  1.367  0.020  1.367
 DRV  C5   C6    aromatic  1.407  0.020  1.407
 DRV  C5   N7    aromatic  1.372  0.020  1.372
 DRV  C6   N1    aromatic  1.338  0.020  1.338
 DRV  C6   N6    single    1.333  0.020  1.333
 DRV  C8   N9    aromatic  1.370  0.020  1.370
 DRV  C8   N7    aromatic  1.298  0.020  1.298
 DRV  N1   C2    aromatic  1.330  0.020  1.330
 DRV  N3   C2    aromatic  1.322  0.020  1.322
 DRV  N    CA    single    1.440  0.020  1.440
 DRV  CA   C     single    1.512  0.020  1.512
 DRV  C    O     double    1.203  0.020  1.203
 DRV  C    NAO   single    1.386  0.020  1.386
 DRV  NAO  SBA   single    1.659  0.020  1.659
 DRV  SBA  OAD   deloc     1.441  0.020  1.441
 DRV  SBA  OAE   deloc     1.436  0.020  1.436
 DRV  SBA  O5'   single    1.584  0.020  1.584
 DRV  O5'  C5'   single    1.442  0.020  1.442
 DRV  C5'  C4'   single    1.505  0.020  1.505
 DRV  C4'  O4'   single    1.422  0.020  1.422
 DRV  C4'  C3'   single    1.527  0.020  1.527
 DRV  O4'  C1'   single    1.406  0.020  1.406
 DRV  C3'  O3'   single    1.397  0.020  1.397
 DRV  C3'  C2'   single    1.527  0.020  1.527
 DRV  C2'  O2'   single    1.395  0.020  1.395
 DRV  C2'  C1'   single    1.525  0.020  1.525
 DRV  C1'  N9    single    1.437  0.020  1.437
 DRV  C8   H8    single    0.930  0.020  1.080
 DRV  N    HN    single    0.890  0.020  1.040
 DRV  N    HNA   single    0.890  0.020  1.040
 DRV  CA   HA    single    0.970  0.020  1.090
 DRV  CA   HAA   single    0.970  0.020  1.090
 DRV  NAO  HNAO  single    0.860  0.020  1.020
 DRV  C5'  H5'   single    0.970  0.020  1.090
 DRV  C5'  H5'A  single    0.970  0.020  1.090
 DRV  C4'  H4'   single    0.970  0.020  1.090
 DRV  C3'  H3'   single    0.970  0.020  1.090
 DRV  O3'  HO3'  single    0.850  0.020  0.980
 DRV  C2'  H2'   single    0.970  0.020  1.090
 DRV  O2'  HO2'  single    0.850  0.020  0.980
 DRV  C1'  H1'   single    0.970  0.020  1.090
 DRV  C2   H2    single    0.930  0.020  1.080
 DRV  N6   HN6   single    0.860  0.020  1.020
 DRV  N6   HN6A  single    0.860  0.020  1.020

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
 DRV  N9    C4   N3   128.36  3.000
 DRV  N9    C4   C5   105.10  3.000
 DRV  N3    C4   C5   126.54  3.000
 DRV  N7    C5   C6   132.82  3.000
 DRV  N7    C5   C4   110.86  3.000
 DRV  C6    C5   C4   116.32  3.000
 DRV  N6    C6   N1   119.39  3.000
 DRV  N6    C6   C5   122.76  3.000
 DRV  N1    C6   C5   117.85  3.000
 DRV  H8    C8   N7   124.88  3.000
 DRV  H8    C8   N9   121.76  3.000
 DRV  N7    C8   N9   113.35  3.000
 DRV  C2    N1   C6   119.16  3.000
 DRV  C2    N3   C4   111.65  3.000
 DRV  HNA   N    HN   106.32  3.000
 DRV  HNA   N    CA   108.99  3.000
 DRV  HN    N    CA   110.26  3.000
 DRV  HAA   CA   HA   105.68  3.000
 DRV  HAA   CA   C    107.57  3.000
 DRV  HA    CA   C    107.39  3.000
 DRV  HAA   CA   N    115.39  3.000
 DRV  HA    CA   N    109.24  3.000
 DRV  C     CA   N    111.16  3.000
 DRV  NAO   C    O    121.88  3.000
 DRV  NAO   C    CA   112.74  3.000
 DRV  O     C    CA   125.38  3.000
 DRV  HNAO  NAO  SBA  115.77  3.000
 DRV  HNAO  NAO  C    120.30  3.000
 DRV  SBA   NAO  C    123.78  3.000
 DRV  O5'   SBA  OAE  104.51  3.000
 DRV  O5'   SBA  OAD  110.56  3.000
 DRV  OAE   SBA  OAD  121.30  3.000
 DRV  O5'   SBA  NAO  103.16  3.000
 DRV  OAE   SBA  NAO  110.89  3.000
 DRV  OAD   SBA  NAO  105.07  3.000
 DRV  C5'   O5'  SBA  118.82  3.000
 DRV  H5'A  C5'  H5'  109.22  3.000
 DRV  H5'A  C5'  C4'  111.14  3.000
 DRV  H5'   C5'  C4'  108.98  3.000
 DRV  H5'A  C5'  O5'  109.63  3.000
 DRV  H5'   C5'  O5'  110.63  3.000
 DRV  C4'   C5'  O5'  107.22  3.000
 DRV  H4'   C4'  C3'  109.15  3.000
 DRV  H4'   C4'  O4'  109.66  3.000
 DRV  C3'   C4'  O4'  105.80  3.000
 DRV  H4'   C4'  C5'  109.57  3.000
 DRV  C3'   C4'  C5'  112.16  3.000
 DRV  O4'   C4'  C5'  110.43  3.000
 DRV  C1'   O4'  C4'  110.44  3.000
 DRV  H3'   C3'  C2'  108.51  3.000
 DRV  H3'   C3'  O3'  111.57  3.000
 DRV  C2'   C3'  O3'  115.68  3.000
 DRV  H3'   C3'  C4'  109.88  3.000
 DRV  C2'   C3'  C4'  100.69  3.000
 DRV  O3'   C3'  C4'  109.94  3.000
 DRV  HO3'  O3'  C3'  108.94  3.000
 DRV  H2'   C2'  C1'  109.80  3.000
 DRV  H2'   C2'  O2'  111.70  3.000
 DRV  C1'   C2'  O2'  109.57  3.000
 DRV  H2'   C2'  C3'  107.95  3.000
 DRV  C1'   C2'  C3'  100.79  3.000
 DRV  O2'   C2'  C3'  116.42  3.000
 DRV  HO2'  O2'  C2'  108.90  3.000
 DRV  H1'   C1'  N9   106.15  3.000
 DRV  H1'   C1'  C2'  109.84  3.000
 DRV  N9    C1'  C2'  114.42  3.000
 DRV  H1'   C1'  O4'  111.06  3.000
 DRV  N9    C1'  O4'  109.46  3.000
 DRV  C2'   C1'  O4'  105.98  3.000
 DRV  C1'   N9   C8   127.19  3.000
 DRV  C1'   N9   C4   126.53  3.000
 DRV  C8    N9   C4   106.25  3.000
 DRV  C8    N7   C5   104.43  3.000
 DRV  H2    C2   N3   116.12  3.000
 DRV  H2    C2   N1   115.40  3.000
 DRV  N3    C2   N1   128.48  3.000
 DRV  HN6A  N6   HN6  118.37  3.000
 DRV  HN6A  N6   C6   120.40  3.000
 DRV  HN6   N6   C6   121.14  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
 DRV  CONST_01  N1    C6   C5   C4      0.00   0.0  0
 DRV  CONST_02  C8    N7   C5   C4      0.00   0.0  0
 DRV  CONST_03  N1    C2   N3   C4      0.00   0.0  0
 DRV  CONST_04  N7    C8   N9   C4      0.00   0.0  0
 DRV  CONST_05  C2    N3   C4   C5      0.00   0.0  0
 DRV  CONST_06  C8    N9   C4   C5      0.00   0.0  0
 DRV  CONST_07  C2    N1   C6   C5      0.00   0.0  0
 DRV  CONST_08  N9    C8   N7   C5      0.00   0.0  0
 DRV  CONST_09  N3    C4   C5   C6      0.00   0.0  0
 DRV  CONST_10  N9    C4   C5   C6    180.00   0.0  0
 DRV  CONST_11  C8    N7   C5   C6    180.00   0.0  0
 DRV  CONST_12  N3    C2   N1   C6      0.00   0.0  0
 DRV  CONST_13  N3    C4   N9   C8    180.00   0.0  0
 DRV  CONST_14  N7    C5   C6   N1    180.00   0.0  0
 DRV  CONST_15  N7    C5   C4   N3    180.00   0.0  0
 DRV  CONST_16  N7    C5   C4   N9      0.00   0.0  0
 DRV  CONST_17  C2    N3   C4   N9    180.00   0.0  0
 DRV  CONST_18  C1'   N9   C4   C5    180.00   0.0  0
 DRV  CONST_19  C1'   N9   C4   N3      0.00   0.0  0
 DRV  CONST_20  N7    C8   N9   C1'   180.00   0.0  0
 DRV  CONST_21  N6    C6   C5   C4    180.00   0.0  0
 DRV  CONST_22  N6    C6   C5   N7      0.00   0.0  0
 DRV  CONST_23  N6    C6   N1   C2    180.00   0.0  0
 DRV  CONST_24  H2    C2   N3   C4    180.00   0.0  0
 DRV  CONST_25  H8    C8   N9   C4    180.00   0.0  0
 DRV  CONST_26  HN6   N6   C6   C5      0.00   0.0  0
 DRV  CONST_27  HN6A  N6   C6   C5    180.00   0.0  0
 DRV  CONST_28  SBA   NAO  C    CA    180.00   0.0  0
 DRV  CONST_29  SBA   NAO  C    O       0.00   0.0  0
 DRV  CONST_30  HNAO  NAO  C    CA      0.00   0.0  0
 DRV  Var_01    C4'   C5'  O5'  SBA  -167.28  30.0  3
 DRV  Var_02    O     C    CA   N       0.50  30.0  3
 DRV  Var_03    OAD   SBA  NAO  C     179.16  30.0  3
 DRV  Var_04    HN    N    CA   C      76.55  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
 DRV  chir_01  C4'  C5'  O4'  C3'  positiv
 DRV  chir_02  C3'  O3'  C4'  C2'  negativ
 DRV  chir_03  C2'  O2'  C3'  C1'  positiv
 DRV  chir_04  C1'  O4'  N9   C2'  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
 DRV  plan-1  C4    0.020
 DRV  plan-1  C5    0.020
 DRV  plan-1  C6    0.020
 DRV  plan-1  C8    0.020
 DRV  plan-1  N1    0.020
 DRV  plan-1  N3    0.020
 DRV  plan-1  C1'   0.020
 DRV  plan-1  N9    0.020
 DRV  plan-1  N7    0.020
 DRV  plan-1  C2    0.020
 DRV  plan-1  N6    0.020
 DRV  plan-1  H8    0.020
 DRV  plan-1  H2    0.020
 DRV  plan-2  C6    0.020
 DRV  plan-2  N6    0.020
 DRV  plan-2  HN6   0.020
 DRV  plan-2  HN6A  0.020
 DRV  plan-3  CA    0.020
 DRV  plan-3  C     0.020
 DRV  plan-3  O     0.020
 DRV  plan-3  NAO   0.020
 DRV  plan-3  SBA   0.020
 DRV  plan-3  HNAO  0.020

