# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 03:18:14 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=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
 NWQ  NWQ  (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide  ligand  35  21  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NWQ
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
 NWQ  C13  C  CH1   0  -0.062  -2.5126   0.5620   0.5842
 NWQ  C26  C  CR56  0   0.485   2.0206   0.2287   0.2832
 NWQ  C28  C  CR16  0   0.040   3.9492   1.2535   0.0715
 NWQ  C02  C  CR6   0   0.452   3.9355  -1.0064  -0.3681
 NWQ  C03  C  CR56  0  -0.001   2.5598  -0.9970  -0.0732
 NWQ  C05  C  CR15  0   0.086   0.5112  -1.3546   0.3069
 NWQ  C07  C  CH1   0   0.168  -0.2634   0.9916   0.9446
 NWQ  C08  C  CH1   0  -0.042  -0.7126   1.8697  -0.2214
 NWQ  C09  C  CH1   0  -0.041  -1.9209   1.0792  -0.7336
 NWQ  C14  C  C     0   0.522  -3.2768  -0.7394   0.3906
 NWQ  C16  C  CH3   0  -0.513  -5.3699  -1.6884  -0.4192
 NWQ  N01  N  NH2   0  -0.816   4.5880  -2.1105  -0.7393
 NWQ  N04  N  N     0  -0.454   1.5993  -1.9737  -0.0518
 NWQ  N06  N  NR5   0  -0.538   0.7007  -0.0156   0.5225
 NWQ  N15  N  NH1   0  -0.616  -4.5157  -0.5740  -0.0785
 NWQ  N27  N  N     0  -0.459   2.6688   1.3888   0.3706
 NWQ  N29  N  N     0  -0.473   4.6025   0.1501  -0.2836
 NWQ  O10  O  OH1   0  -0.651  -2.8631   1.8521  -1.4143
 NWQ  O11  O  OH1   0  -0.662  -1.1066   3.1041   0.3070
 NWQ  O12  O  O2    0  -0.485  -1.4089   0.3607   1.4395
 NWQ  O25  O  O     0  -0.481  -2.7779  -1.8338   0.6063
 NWQ  H1   H  HCH1  0   0.276  -3.1806   1.3221   1.0087
 NWQ  H2   H  HCR6  0   0.252   4.5503   2.1553   0.1206
 NWQ  H3   H  HCR5  0   0.308  -0.4561  -1.8164   0.4371
 NWQ  H4   H  HCH1  0   0.288   0.2119   1.5837   1.7311
 NWQ  H5   H  HCH1  0   0.267   0.0704   1.9775  -0.9817
 NWQ  H6   H  HCH1  0   0.263  -1.5681   0.2373  -1.3423
 NWQ  H7   H  HCH3  0   0.241  -4.9161  -2.3238  -1.1802
 NWQ  H8   H  HCH3  0   0.242  -5.5931  -2.3027   0.4533
 NWQ  H9   H  HCH3  0   0.254  -6.3036  -1.2968  -0.8112
 NWQ  H10  H  HNH2  0   0.402   5.5878  -2.0895  -0.8436
 NWQ  H11  H  HNH2  0   0.410   4.1365  -3.0081  -0.7124
 NWQ  H12  H  HNH1  0   0.408  -4.8614   0.3579  -0.2390
 NWQ  H13  H  HOH1  0   0.473  -2.6350   1.8747  -2.3491
 NWQ  H14  H  HOH1  0   0.454  -1.7747   3.4801  -0.2793

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
 NWQ  C16  N15  single    1.445  0.020  1.445
 NWQ  O25  C14  double    1.222  0.020  1.222
 NWQ  N04  C05  aromatic  1.302  0.020  1.302
 NWQ  N04  C03  aromatic  1.370  0.020  1.370
 NWQ  C05  N06  aromatic  1.369  0.020  1.369
 NWQ  N01  C02  single    1.335  0.020  1.335
 NWQ  C14  N15  single    1.335  0.020  1.335
 NWQ  C14  C13  single    1.522  0.020  1.522
 NWQ  C03  C02  aromatic  1.407  0.020  1.407
 NWQ  C03  C26  aromatic  1.386  0.020  1.386
 NWQ  N06  C07  single    1.457  0.020  1.457
 NWQ  N06  C26  aromatic  1.363  0.020  1.363
 NWQ  C02  N29  aromatic  1.338  0.020  1.338
 NWQ  C08  C09  single    1.532  0.020  1.532
 NWQ  C08  O11  single    1.399  0.020  1.399
 NWQ  C08  C07  single    1.527  0.020  1.527
 NWQ  O12  C13  single    1.411  0.020  1.411
 NWQ  O12  C07  single    1.398  0.020  1.398
 NWQ  C13  C09  single    1.534  0.020  1.534
 NWQ  C09  O10  single    1.396  0.020  1.396
 NWQ  C26  N27  aromatic  1.332  0.020  1.332
 NWQ  N29  C28  aromatic  1.331  0.020  1.331
 NWQ  N27  C28  aromatic  1.322  0.020  1.322
 NWQ  C13  H1   single    0.970  0.020  1.090
 NWQ  C28  H2   single    0.930  0.020  1.080
 NWQ  C05  H3   single    0.930  0.020  1.080
 NWQ  C07  H4   single    0.970  0.020  1.090
 NWQ  C08  H5   single    0.970  0.020  1.090
 NWQ  C09  H6   single    0.970  0.020  1.090
 NWQ  C16  H7   single    0.970  0.020  1.090
 NWQ  C16  H8   single    0.970  0.020  1.090
 NWQ  C16  H9   single    0.970  0.020  1.090
 NWQ  N01  H10  single    0.860  0.020  1.020
 NWQ  N01  H11  single    0.860  0.020  1.020
 NWQ  N15  H12  single    0.860  0.020  1.020
 NWQ  O10  H13  single    0.850  0.020  0.980
 NWQ  O11  H14  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
 NWQ  H1   C13  O12  109.91  3.000
 NWQ  H1   C13  C14  109.63  3.000
 NWQ  O12  C13  C14  110.36  3.000
 NWQ  H1   C13  C09  109.48  3.000
 NWQ  O12  C13  C09  105.49  3.000
 NWQ  C14  C13  C09  111.88  3.000
 NWQ  N27  C26  N06  128.00  3.000
 NWQ  N27  C26  C03  126.73  3.000
 NWQ  N06  C26  C03  105.27  3.000
 NWQ  H2   C28  N29  115.43  3.000
 NWQ  H2   C28  N27  116.19  3.000
 NWQ  N29  C28  N27  128.38  3.000
 NWQ  N29  C02  N01  119.26  3.000
 NWQ  N29  C02  C03  117.94  3.000
 NWQ  N01  C02  C03  122.80  3.000
 NWQ  N04  C03  C02  133.16  3.000
 NWQ  C02  C03  C26  116.12  3.000
 NWQ  N04  C03  C26  110.72  3.000
 NWQ  H3   C05  N06  121.55  3.000
 NWQ  H3   C05  N04  125.34  3.000
 NWQ  N06  C05  N04  113.11  3.000
 NWQ  H4   C07  O12  110.24  3.000
 NWQ  H4   C07  N06  107.17  3.000
 NWQ  O12  C07  N06  109.43  3.000
 NWQ  H4   C07  C08  111.46  3.000
 NWQ  O12  C07  C08  106.78  3.000
 NWQ  N06  C07  C08  111.77  3.000
 NWQ  H5   C08  O11  112.09  3.000
 NWQ  H5   C08  C09  112.46  3.000
 NWQ  O11  C08  C09  111.06  3.000
 NWQ  H5   C08  C07  112.08  3.000
 NWQ  O11  C08  C07  107.55  3.000
 NWQ  C09  C08  C07  100.99  3.000
 NWQ  H6   C09  O10  111.80  3.000
 NWQ  H6   C09  C08  109.13  3.000
 NWQ  O10  C09  C08  114.19  3.000
 NWQ  H6   C09  C13  109.99  3.000
 NWQ  O10  C09  C13  110.20  3.000
 NWQ  C08  C09  C13  101.01  3.000
 NWQ  O25  C14  N15  123.49  3.000
 NWQ  N15  C14  C13  113.88  3.000
 NWQ  O25  C14  C13  122.59  3.000
 NWQ  H9   C16  H8   108.43  3.000
 NWQ  H9   C16  H7   108.44  3.000
 NWQ  H8   C16  H7   108.38  3.000
 NWQ  H9   C16  N15  108.38  3.000
 NWQ  H8   C16  N15  111.52  3.000
 NWQ  H7   C16  N15  111.59  3.000
 NWQ  H11  N01  H10  117.91  3.000
 NWQ  H11  N01  C02  120.77  3.000
 NWQ  H10  N01  C02  119.83  3.000
 NWQ  C05  N04  C03  104.55  3.000
 NWQ  C07  N06  C05  129.05  3.000
 NWQ  C07  N06  C26  124.59  3.000
 NWQ  C05  N06  C26  106.35  3.000
 NWQ  H12  N15  C16  118.25  3.000
 NWQ  H12  N15  C14  119.30  3.000
 NWQ  C16  N15  C14  122.41  3.000
 NWQ  C28  N27  C26  111.56  3.000
 NWQ  C02  N29  C28  119.27  3.000
 NWQ  H13  O10  C09  109.07  3.000
 NWQ  H14  O11  C08  108.01  3.000
 NWQ  C07  O12  C13  111.22  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
 NWQ  CONST_01  C05  N04  C03  C26    0.00   0.0  0
 NWQ  CONST_02  N29  C02  C03  C26    0.00   0.0  0
 NWQ  CONST_03  N04  C05  N06  C26    0.00   0.0  0
 NWQ  CONST_04  N29  C28  N27  C26    0.00   0.0  0
 NWQ  CONST_05  C03  C02  N29  C28    0.00   0.0  0
 NWQ  CONST_06  C03  C26  N27  C28    0.00   0.0  0
 NWQ  CONST_07  N06  C26  N27  C28  180.00   0.0  0
 NWQ  CONST_08  C05  N04  C03  C02  180.00   0.0  0
 NWQ  CONST_09  N06  C26  C03  C02  180.00   0.0  0
 NWQ  CONST_10  N27  C26  C03  C02    0.00   0.0  0
 NWQ  CONST_11  N27  C28  N29  C02    0.00   0.0  0
 NWQ  CONST_12  N06  C05  N04  C03    0.00   0.0  0
 NWQ  CONST_13  C05  N06  C26  C03    0.00   0.0  0
 NWQ  CONST_14  N27  C26  N06  C05  180.00   0.0  0
 NWQ  CONST_15  N29  C02  C03  N04  180.00   0.0  0
 NWQ  CONST_16  N06  C26  C03  N04    0.00   0.0  0
 NWQ  CONST_17  N27  C26  C03  N04  180.00   0.0  0
 NWQ  CONST_18  C07  N06  C26  C03  180.00   0.0  0
 NWQ  CONST_19  N04  C05  N06  C07  180.00   0.0  0
 NWQ  CONST_20  N27  C26  N06  C07    0.00   0.0  0
 NWQ  CONST_21  N01  C02  C03  C26  180.00   0.0  0
 NWQ  CONST_22  N01  C02  N29  C28  180.00   0.0  0
 NWQ  CONST_23  N04  C03  C02  N01    0.00   0.0  0
 NWQ  CONST_24  H3   C05  N06  C26  180.00   0.0  0
 NWQ  CONST_25  H2   C28  N27  C26  180.00   0.0  0
 NWQ  CONST_26  H10  N01  C02  C03  180.00   0.0  0
 NWQ  CONST_27  H11  N01  C02  C03    0.00   0.0  0
 NWQ  CONST_28  C16  N15  C14  C13  180.00   0.0  0
 NWQ  CONST_29  H12  N15  C14  C13    0.00   0.0  0
 NWQ  CONST_30  O25  C14  N15  C16    0.00   0.0  0
 NWQ  Var_01    H7   C16  N15  C14  -58.47  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
 NWQ  chir_01  C13  C14  O12  C09  negativ
 NWQ  chir_02  C07  O12  N06  C08  negativ
 NWQ  chir_03  C08  O11  C07  C09  negativ
 NWQ  chir_04  C09  O10  C13  C08  positiv

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
 NWQ  plan-1  C26  0.020
 NWQ  plan-1  C28  0.020
 NWQ  plan-1  C02  0.020
 NWQ  plan-1  C03  0.020
 NWQ  plan-1  C05  0.020
 NWQ  plan-1  C07  0.020
 NWQ  plan-1  N01  0.020
 NWQ  plan-1  N04  0.020
 NWQ  plan-1  N06  0.020
 NWQ  plan-1  N27  0.020
 NWQ  plan-1  N29  0.020
 NWQ  plan-1  H2   0.020
 NWQ  plan-1  H3   0.020
 NWQ  plan-2  C02  0.020
 NWQ  plan-2  N01  0.020
 NWQ  plan-2  H10  0.020
 NWQ  plan-2  H11  0.020
 NWQ  plan-3  C13  0.020
 NWQ  plan-3  C14  0.020
 NWQ  plan-3  C16  0.020
 NWQ  plan-3  N15  0.020
 NWQ  plan-3  O25  0.020
 NWQ  plan-3  H12  0.020

