# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 02:11:56 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolane-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[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
 NWW  NWW  (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolane-2-carboxamide  ligand  32  20  .  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_NWW
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
 NWW  C4   C  CR56  0   0.485   1.7547  -0.2894  -0.2846
 NWW  C5   C  CR56  0  -0.002   2.4082   0.8834   0.0575
 NWW  C6   C  CR6   0   0.455   3.7773   0.7652   0.3600
 NWW  C8   C  CR15  0   0.088   0.4064   1.4326  -0.3408
 NWW  N1   N  N     0  -0.474   4.3307  -0.4514   0.2956
 NWW  N3   N  N     0  -0.460   2.2896  -1.5076  -0.3536
 NWW  C2   C  CR16  0   0.039   3.5757  -1.4913  -0.0490
 NWW  CAW  C  C     0   0.494  -3.4074   1.1557  -0.2588
 NWW  CBB  C  CH1   0  -0.044  -2.1944  -0.8206   0.7743
 NWW  CBC  C  CH1   0  -0.039  -1.0834  -1.7041   0.1954
 NWW  CBD  C  CH1   0  -0.061  -2.7764  -0.2072  -0.5063
 NWW  CBE  C  CH1   0   0.170  -0.5912  -0.8326  -0.9579
 NWW  N6   N  NH2   0  -0.817   4.5323   1.8077   0.7100
 NWW  N7   N  N     0  -0.454   1.5481   1.9483   0.0152
 NWW  N9   N  NR5   0  -0.540   0.4651   0.0780  -0.5331
 NWW  OAC  O  O     0  -0.471  -2.8437   2.2002  -0.5410
 NWW  OAD  O  OH1   0  -0.651  -3.1836  -1.5256   1.4626
 NWW  OAE  O  OH1   0  -0.662  -1.6080  -2.8763  -0.3596
 NWW  OAU  O  O2    0  -0.486  -1.6911  -0.0915  -1.3989
 NWW  H1   H  HCR5  0   0.306  -0.5078   1.9875  -0.4855
 NWW  H2   H  HCR6  0   0.252   4.0870  -2.4477  -0.0826
 NWW  H3   H  HCH1  0   0.265  -1.7433  -0.0392   1.3988
 NWW  H4   H  HCH1  0   0.267  -0.2911  -1.9089   0.9249
 NWW  H5   H  HCH1  0   0.279  -3.5321  -0.8854  -0.9225
 NWW  H6   H  HCH1  0   0.289  -0.1910  -1.4360  -1.7767
 NWW  H7   H  HNH2  0   0.411   4.1577   2.7399   0.7205
 NWW  H8   H  HNH2  0   0.403   5.5178   1.6886   0.8688
 NWW  H9   H  HNH2  0   0.410  -5.0454   0.2091   0.5470
 NWW  H10  H  HNH2  0   0.410  -5.0989   1.9283   0.5834
 NWW  H11  H  HOH1  0   0.474  -2.9285  -1.6032   2.3876
 NWW  H12  H  HOH1  0   0.454  -2.2838  -3.2154   0.2401
 NWW  NAT  N  NH2   0  -0.792  -4.6112   1.0876   0.3188

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
 NWW  OAC  CAW  double    1.220  0.020  1.220
 NWW  N7   C8   aromatic  1.302  0.020  1.302
 NWW  N7   C5   aromatic  1.369  0.020  1.369
 NWW  C8   N9   aromatic  1.369  0.020  1.369
 NWW  N6   C6   single    1.334  0.020  1.334
 NWW  CAW  NAT  single    1.337  0.020  1.337
 NWW  CAW  CBD  single    1.522  0.020  1.522
 NWW  C5   C6   aromatic  1.407  0.020  1.407
 NWW  C5   C4   aromatic  1.386  0.020  1.386
 NWW  N9   C4   aromatic  1.364  0.020  1.364
 NWW  N9   CBE  single    1.458  0.020  1.458
 NWW  C6   N1   aromatic  1.338  0.020  1.338
 NWW  CBC  CBE  single    1.527  0.020  1.527
 NWW  CBC  CBB  single    1.533  0.020  1.533
 NWW  CBC  OAE  single    1.399  0.020  1.399
 NWW  OAU  CBD  single    1.410  0.020  1.410
 NWW  OAU  CBE  single    1.398  0.020  1.398
 NWW  CBD  CBB  single    1.535  0.020  1.535
 NWW  C4   N3   aromatic  1.332  0.020  1.332
 NWW  CBB  OAD  single    1.396  0.020  1.396
 NWW  N1   C2   aromatic  1.331  0.020  1.331
 NWW  N3   C2   aromatic  1.322  0.020  1.322
 NWW  C8   H1   single    0.930  0.020  1.080
 NWW  C2   H2   single    0.930  0.020  1.080
 NWW  CBB  H3   single    0.970  0.020  1.090
 NWW  CBC  H4   single    0.970  0.020  1.090
 NWW  CBD  H5   single    0.970  0.020  1.090
 NWW  CBE  H6   single    0.970  0.020  1.090
 NWW  N6   H7   single    0.860  0.020  1.020
 NWW  N6   H8   single    0.860  0.020  1.020
 NWW  NAT  H9   single    0.860  0.020  1.020
 NWW  NAT  H10  single    0.860  0.020  1.020
 NWW  OAD  H11  single    0.850  0.020  0.980
 NWW  OAE  H12  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
 NWW  N9   C4   N3   128.07  3.000
 NWW  N3   C4   C5   126.69  3.000
 NWW  N9   C4   C5   105.25  3.000
 NWW  N7   C5   C6   133.08  3.000
 NWW  C6   C5   C4   116.16  3.000
 NWW  N7   C5   C4   110.75  3.000
 NWW  N6   C6   N1   119.28  3.000
 NWW  N1   C6   C5   117.93  3.000
 NWW  N6   C6   C5   122.78  3.000
 NWW  H1   C8   N9   121.74  3.000
 NWW  H1   C8   N7   125.14  3.000
 NWW  N9   C8   N7   113.11  3.000
 NWW  C2   N1   C6   119.24  3.000
 NWW  C2   N3   C4   111.56  3.000
 NWW  H2   C2   N3   116.14  3.000
 NWW  H2   C2   N1   115.44  3.000
 NWW  N3   C2   N1   128.42  3.000
 NWW  OAC  CAW  NAT  124.03  3.000
 NWW  NAT  CAW  CBD  113.44  3.000
 NWW  OAC  CAW  CBD  122.51  3.000
 NWW  H3   CBB  OAD  111.74  3.000
 NWW  H3   CBB  CBD  110.26  3.000
 NWW  OAD  CBB  CBD  110.15  3.000
 NWW  H3   CBB  CBC  109.11  3.000
 NWW  OAD  CBB  CBC  114.12  3.000
 NWW  CBD  CBB  CBC  100.96  3.000
 NWW  H4   CBC  OAE  112.24  3.000
 NWW  H4   CBC  CBE  112.10  3.000
 NWW  OAE  CBC  CBE  107.42  3.000
 NWW  H4   CBC  CBB  112.34  3.000
 NWW  OAE  CBC  CBB  111.16  3.000
 NWW  CBE  CBC  CBB  100.95  3.000
 NWW  H5   CBD  OAU  109.92  3.000
 NWW  H5   CBD  CBB  109.31  3.000
 NWW  OAU  CBD  CBB  105.61  3.000
 NWW  H5   CBD  CAW  109.24  3.000
 NWW  CBB  CBD  CAW  112.30  3.000
 NWW  OAU  CBD  CAW  110.40  3.000
 NWW  H6   CBE  OAU  110.15  3.000
 NWW  H6   CBE  N9   107.33  3.000
 NWW  OAU  CBE  N9   109.33  3.000
 NWW  H6   CBE  CBC  111.63  3.000
 NWW  OAU  CBE  CBC  106.69  3.000
 NWW  N9   CBE  CBC  111.71  3.000
 NWW  H8   N6   H7   118.28  3.000
 NWW  H8   N6   C6   120.24  3.000
 NWW  H7   N6   C6   121.12  3.000
 NWW  C8   N7   C5   104.54  3.000
 NWW  CBE  N9   C8   128.88  3.000
 NWW  CBE  N9   C4   124.75  3.000
 NWW  C8   N9   C4   106.34  3.000
 NWW  H11  OAD  CBB  109.06  3.000
 NWW  H12  OAE  CBC  108.09  3.000
 NWW  CBE  OAU  CBD  111.25  3.000
 NWW  H10  NAT  H9   117.40  3.000
 NWW  H10  NAT  CAW  120.46  3.000
 NWW  H9   NAT  CAW  122.08  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
 NWW  CONST_01  C8   N7   C5   C4     0.00  0.0  0
 NWW  CONST_02  N1   C6   C5   C4     0.00  0.0  0
 NWW  CONST_03  N7   C8   N9   C4     0.00  0.0  0
 NWW  CONST_04  N1   C2   N3   C4     0.00  0.0  0
 NWW  CONST_05  N9   C8   N7   C5     0.00  0.0  0
 NWW  CONST_06  C2   N1   C6   C5     0.00  0.0  0
 NWW  CONST_07  C8   N9   C4   C5     0.00  0.0  0
 NWW  CONST_08  C2   N3   C4   C5     0.00  0.0  0
 NWW  CONST_09  C8   N7   C5   C6   180.00  0.0  0
 NWW  CONST_10  N9   C4   C5   C6   180.00  0.0  0
 NWW  CONST_11  N3   C4   C5   C6     0.00  0.0  0
 NWW  CONST_12  N3   C2   N1   C6     0.00  0.0  0
 NWW  CONST_13  N3   C4   N9   C8   180.00  0.0  0
 NWW  CONST_14  N7   C5   C6   N1   180.00  0.0  0
 NWW  CONST_15  N7   C5   C4   N3   180.00  0.0  0
 NWW  CONST_16  N9   C4   N3   C2   180.00  0.0  0
 NWW  CONST_17  N9   C4   C5   N7     0.00  0.0  0
 NWW  CONST_18  CBE  N9   C4   C5   180.00  0.0  0
 NWW  CONST_19  CBE  N9   C4   N3     0.00  0.0  0
 NWW  CONST_20  N7   C8   N9   CBE  180.00  0.0  0
 NWW  CONST_21  N6   C6   C5   C4   180.00  0.0  0
 NWW  CONST_22  N6   C6   N1   C2   180.00  0.0  0
 NWW  CONST_23  N7   C5   C6   N6     0.00  0.0  0
 NWW  CONST_24  H1   C8   N9   C4   180.00  0.0  0
 NWW  CONST_25  H2   C2   N3   C4   180.00  0.0  0
 NWW  CONST_26  H7   N6   C6   C5     0.00  0.0  0
 NWW  CONST_27  H8   N6   C6   C5   180.00  0.0  0
 NWW  CONST_28  H9   NAT  CAW  CBD    0.00  0.0  0
 NWW  CONST_29  H10  NAT  CAW  CBD  180.00  0.0  0

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
 NWW  chir_01  CBB  CBC  CBD  OAD  negativ
 NWW  chir_02  CBC  OAE  CBE  CBB  negativ
 NWW  chir_03  CBD  OAU  CAW  CBB  positiv
 NWW  chir_04  CBE  OAU  N9   CBC  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
 NWW  plan-1  C4   0.020
 NWW  plan-1  C5   0.020
 NWW  plan-1  C6   0.020
 NWW  plan-1  C8   0.020
 NWW  plan-1  N1   0.020
 NWW  plan-1  N3   0.020
 NWW  plan-1  C2   0.020
 NWW  plan-1  CBE  0.020
 NWW  plan-1  N6   0.020
 NWW  plan-1  N7   0.020
 NWW  plan-1  N9   0.020
 NWW  plan-1  H1   0.020
 NWW  plan-1  H2   0.020
 NWW  plan-2  C6   0.020
 NWW  plan-2  N6   0.020
 NWW  plan-2  H7   0.020
 NWW  plan-2  H8   0.020
 NWW  plan-3  CAW  0.020
 NWW  plan-3  CBD  0.020
 NWW  plan-3  OAC  0.020
 NWW  plan-3  H9   0.020
 NWW  plan-3  H10  0.020
 NWW  plan-3  NAT  0.020

