# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 05:00:16 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: [(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(=O)CCCSc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CN=[N+]=N)[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
 DTW  DTW  '[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium'  ligand  50  29  .  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_DTW
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
 DTW  C4   C  CR56  0   0.496   2.7185   1.8017  -0.2739
 DTW  C5   C  CR56  0   0.005   1.8240   2.7977  -0.6166
 DTW  C6   C  CR6   0   0.449   2.3652   4.0768  -0.8309
 DTW  C8   C  CR5   0   0.329   0.6603   1.0459  -0.3862
 DTW  N1   N  N     0  -0.471   3.6882   4.2264  -0.6948
 DTW  N3   N  N     0  -0.458   4.0324   1.9319  -0.1339
 DTW  C2   C  CR16  0   0.044   4.4287   3.1734  -0.3653
 DTW  CAC  C  C     0   0.548  -5.8486   0.3307  -0.0737
 DTW  CAE  C  CH2   0  -0.576  -4.5602   1.1207  -0.1809
 DTW  CAF  C  CH2   0  -0.436  -3.3367   0.2102  -0.2001
 DTW  CAG  C  CH2   0  -0.547  -2.0689   1.0383  -0.3428
 DTW  CAS  C  CR15  0   0.203   2.4754  -0.5965   0.3222
 DTW  CAU  C  CR15  0  -0.009   1.8928  -2.8296   0.2273
 DTW  CAV  C  CH2   0  -0.367   0.4689  -3.3602   0.1981
 DTW  CAZ  C  CR15  0  -0.056   2.3301  -2.5201   1.6729
 DTW  CBB  C  CR15  0   0.003   2.0768  -1.0088   1.7365
 DTW  N6   N  NH2   0  -0.818   1.6186   5.1288  -1.1745
 DTW  N7   N  N     0  -0.452   0.5463   2.3047  -0.6887
 DTW  N9   N  NR5   0  -0.586   1.9594   0.6694  -0.1181
 DTW  NAA  N  NH2   0  -0.640  -7.9700   0.2615   1.0027
 DTW  NAB  N  NH1   0  -0.519  -6.7284   0.8392   0.8080
 DTW  NAW  N  N     0  -0.117   0.0083  -3.3962  -1.2025
 DTW  NAX  N  N     1   0.540  -0.4137  -4.3171  -1.7532
 DTW  NAY  N  N     0  -0.332  -0.9853  -5.1361  -2.3596
 DTW  OAD  O  O     0  -0.487  -6.0527  -0.6672  -0.7449
 DTW  OAT  O  O     0  -0.492   1.9814  -1.6170  -0.5070
 DTW  OBA  O  OH1   0  -0.657   3.6969  -2.7386   1.8632
 DTW  OBC  O  OH1   0  -0.647   2.8292  -0.2964   2.6596
 DTW  SAH  S  S2    0   0.049  -0.6505  -0.0979  -0.3592
 DTW  H1   H  HCR6  0   0.253   5.4931   3.3598  -0.2734
 DTW  H2   H  HCH2  0   0.274  -4.6034   1.6986  -1.1096
 DTW  H3   H  HCH2  0   0.256  -4.4705   1.8466   0.6302
 DTW  H4   H  HCH2  0   0.251  -3.2981  -0.3728   0.7236
 DTW  H5   H  HCH2  0   0.252  -3.4188  -0.4981  -1.0260
 DTW  H6   H  HCH2  0   0.284  -2.0743   1.6097  -1.2705
 DTW  H7   H  HCH2  0   0.284  -1.9512   1.7317   0.4898
 DTW  H8   H  HCR5  0   0.276   3.5657  -0.5121   0.2536
 DTW  H9   H  HCR5  0   0.297   2.5527  -3.5758  -0.2241
 DTW  H10  H  HCH2  0   0.343   0.4104  -4.3572   0.6315
 DTW  H11  H  HCH2  0   0.328  -0.2354  -2.6956   0.6985
 DTW  H12  H  HCR5  0   0.271   1.7228  -3.0710   2.4017
 DTW  H13  H  HCR5  0   0.249   0.9998  -0.8439   1.8696
 DTW  H14  H  HNH2  0   0.411   0.6163   5.0634  -1.2000
 DTW  H15  H  HNH2  0   0.404   2.0354   6.0411  -1.2434
 DTW  H16  H  HNH2  0   0.371  -8.0623  -0.0018   1.9752
 DTW  H17  H  HNH2  0   0.371  -8.6886   0.9455   0.8034
 DTW  H18  H  HNH1  0   0.401  -6.4830   1.6677   1.3301
 DTW  H19  H  H     0   0.497  -0.3997  -5.7759  -2.9086
 DTW  H20  H  HOH1  0   0.463   3.8608  -3.6870   1.8747
 DTW  H21  H  HOH1  0   0.467   2.4422  -0.4100   3.5332

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
 DTW  NAY  NAX  double    1.168  0.020  1.168
 DTW  NAX  NAW  double    1.153  0.020  1.153
 DTW  N6   C6   single    1.335  0.020  1.335
 DTW  NAW  CAV  single    1.475  0.020  1.475
 DTW  N7   C5   aromatic  1.371  0.020  1.371
 DTW  N7   C8   aromatic  1.300  0.020  1.300
 DTW  SAH  C8   single    1.740  0.020  1.740
 DTW  SAH  CAG  single    1.817  0.020  1.817
 DTW  C6   C5   aromatic  1.405  0.020  1.405
 DTW  C6   N1   aromatic  1.338  0.020  1.338
 DTW  C5   C4   aromatic  1.382  0.020  1.382
 DTW  C8   N9   aromatic  1.379  0.020  1.379
 DTW  N1   C2   aromatic  1.329  0.020  1.329
 DTW  OAT  CAU  single    1.420  0.020  1.420
 DTW  OAT  CAS  single    1.405  0.020  1.405
 DTW  C4   N9   aromatic  1.372  0.020  1.372
 DTW  C4   N3   aromatic  1.328  0.020  1.328
 DTW  N9   CAS  single    1.436  0.020  1.436
 DTW  CAV  CAU  single    1.520  0.020  1.520
 DTW  C2   N3   aromatic  1.324  0.020  1.324
 DTW  CAG  CAF  single    1.521  0.020  1.521
 DTW  CAU  CAZ  single    1.542  0.020  1.542
 DTW  CAS  CBB  single    1.526  0.020  1.526
 DTW  CAF  CAE  single    1.525  0.020  1.525
 DTW  CBB  CAZ  single    1.534  0.020  1.534
 DTW  CBB  OBC  single    1.388  0.020  1.388
 DTW  CAZ  OBA  single    1.397  0.020  1.397
 DTW  OAD  CAC  double    1.220  0.020  1.220
 DTW  CAE  CAC  single    1.515  0.020  1.515
 DTW  CAC  NAB  single    1.345  0.020  1.345
 DTW  NAB  NAA  single    1.383  0.020  1.383
 DTW  C2   H1   single    0.930  0.020  1.080
 DTW  CAE  H2   single    0.970  0.020  1.090
 DTW  CAE  H3   single    0.970  0.020  1.090
 DTW  CAF  H4   single    0.970  0.020  1.090
 DTW  CAF  H5   single    0.970  0.020  1.090
 DTW  CAG  H6   single    0.970  0.020  1.090
 DTW  CAG  H7   single    0.970  0.020  1.090
 DTW  CAS  H8   single    0.970  0.020  1.090
 DTW  CAU  H9   single    0.970  0.020  1.090
 DTW  CAV  H10  single    0.970  0.020  1.090
 DTW  CAV  H11  single    0.970  0.020  1.090
 DTW  CAZ  H12  single    0.970  0.020  1.090
 DTW  CBB  H13  single    0.970  0.020  1.090
 DTW  N6   H14  single    0.860  0.020  1.020
 DTW  N6   H15  single    0.860  0.020  1.020
 DTW  NAA  H16  single    0.890  0.020  1.040
 DTW  NAA  H17  single    0.890  0.020  1.040
 DTW  NAB  H18  single    0.860  0.020  1.020
 DTW  NAY  H19  single    0.890  0.020  1.040
 DTW  OBA  H20  single    0.850  0.020  0.980
 DTW  OBC  H21  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
 DTW  N9   C4   N3   128.06  3.000
 DTW  N3   C4   C5   126.59  3.000
 DTW  N9   C4   C5   105.35  3.000
 DTW  N7   C5   C6   132.69  3.000
 DTW  C6   C5   C4   116.39  3.000
 DTW  N7   C5   C4   110.92  3.000
 DTW  N6   C6   N1   119.40  3.000
 DTW  N1   C6   C5   117.83  3.000
 DTW  N6   C6   C5   122.76  3.000
 DTW  SAH  C8   N9   121.83  3.000
 DTW  N9   C8   N7   113.09  3.000
 DTW  SAH  C8   N7   125.05  3.000
 DTW  C2   N1   C6   119.17  3.000
 DTW  C2   N3   C4   111.70  3.000
 DTW  H1   C2   N3   116.12  3.000
 DTW  H1   C2   N1   115.57  3.000
 DTW  N3   C2   N1   128.31  3.000
 DTW  OAD  CAC  NAB  124.08  3.000
 DTW  NAB  CAC  CAE  113.92  3.000
 DTW  OAD  CAC  CAE  122.00  3.000
 DTW  H3   CAE  H2   106.40  3.000
 DTW  H3   CAE  CAF  109.89  3.000
 DTW  H2   CAE  CAF  109.65  3.000
 DTW  H3   CAE  CAC  111.33  3.000
 DTW  H2   CAE  CAC  107.56  3.000
 DTW  CAF  CAE  CAC  111.82  3.000
 DTW  H5   CAF  H4   107.23  3.000
 DTW  H5   CAF  CAG  110.18  3.000
 DTW  H4   CAF  CAG  109.89  3.000
 DTW  H5   CAF  CAE  109.68  3.000
 DTW  H4   CAF  CAE  109.65  3.000
 DTW  CAG  CAF  CAE  110.17  3.000
 DTW  H7   CAG  H6   108.50  3.000
 DTW  H7   CAG  SAH  108.68  3.000
 DTW  H6   CAG  SAH  108.91  3.000
 DTW  H7   CAG  CAF  111.39  3.000
 DTW  H6   CAG  CAF  111.18  3.000
 DTW  SAH  CAG  CAF  108.12  3.000
 DTW  H8   CAS  OAT  111.65  3.000
 DTW  H8   CAS  N9   105.69  3.000
 DTW  OAT  CAS  N9   109.46  3.000
 DTW  H8   CAS  CBB  109.79  3.000
 DTW  N9   CAS  CBB  115.37  3.000
 DTW  OAT  CAS  CBB  105.00  3.000
 DTW  H9   CAU  OAT  109.36  3.000
 DTW  H9   CAU  CAZ  110.66  3.000
 DTW  OAT  CAU  CAZ  107.20  3.000
 DTW  H9   CAU  CAV  108.61  3.000
 DTW  CAZ  CAU  CAV  110.72  3.000
 DTW  OAT  CAU  CAV  110.28  3.000
 DTW  H11  CAV  H10  109.93  3.000
 DTW  H11  CAV  NAW  104.42  3.000
 DTW  H10  CAV  NAW  109.81  3.000
 DTW  H11  CAV  CAU  112.56  3.000
 DTW  H10  CAV  CAU  111.25  3.000
 DTW  NAW  CAV  CAU  108.62  3.000
 DTW  H12  CAZ  OBA  111.87  3.000
 DTW  H12  CAZ  CBB  112.08  3.000
 DTW  OBA  CAZ  CBB  108.06  3.000
 DTW  H12  CAZ  CAU  111.41  3.000
 DTW  OBA  CAZ  CAU  111.95  3.000
 DTW  CBB  CAZ  CAU  100.94  3.000
 DTW  H13  CBB  OBC  111.98  3.000
 DTW  H13  CBB  CAZ  108.36  3.000
 DTW  OBC  CBB  CAZ  116.35  3.000
 DTW  H13  CBB  CAS  109.15  3.000
 DTW  OBC  CBB  CAS  109.64  3.000
 DTW  CAZ  CBB  CAS  100.64  3.000
 DTW  H15  N6   H14  118.08  3.000
 DTW  H15  N6   C6   120.06  3.000
 DTW  H14  N6   C6   120.88  3.000
 DTW  C8   N7   C5   104.73  3.000
 DTW  CAS  N9   C8   129.70  3.000
 DTW  CAS  N9   C4   124.29  3.000
 DTW  C8   N9   C4   105.90  3.000
 DTW  H17  NAA  H16  107.48  3.000
 DTW  H17  NAA  NAB  109.12  3.000
 DTW  H16  NAA  NAB  109.02  3.000
 DTW  H18  NAB  NAA  119.22  3.000
 DTW  H18  NAB  CAC  119.35  3.000
 DTW  NAA  NAB  CAC  121.43  3.000
 DTW  NAX  NAW  CAV  125.98  3.000
 DTW  NAY  NAX  NAW  170.67  3.000
 DTW  H19  NAY  NAX  115.81  3.000
 DTW  CAU  OAT  CAS  109.70  3.000
 DTW  H20  OBA  CAZ  108.80  3.000
 DTW  H21  OBC  CBB  108.98  3.000
 DTW  CAG  SAH  C8   100.21  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
 DTW  CONST_01  C8   N7   C5   C4      0.00   0.0  0
 DTW  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 DTW  CONST_03  N7   C8   N9   C4      0.00   0.0  0
 DTW  CONST_04  N1   C2   N3   C4      0.00   0.0  0
 DTW  CONST_05  N9   C8   N7   C5      0.00   0.0  0
 DTW  CONST_06  C2   N1   C6   C5      0.00   0.0  0
 DTW  CONST_07  C8   N9   C4   C5      0.00   0.0  0
 DTW  CONST_08  C2   N3   C4   C5      0.00   0.0  0
 DTW  CONST_09  C8   N7   C5   C6    180.00   0.0  0
 DTW  CONST_10  N9   C4   C5   C6    180.00   0.0  0
 DTW  CONST_11  N3   C4   C5   C6      0.00   0.0  0
 DTW  CONST_12  N3   C2   N1   C6      0.00   0.0  0
 DTW  CONST_13  N3   C4   N9   C8    180.00   0.0  0
 DTW  CONST_14  N7   C5   C6   N1    180.00   0.0  0
 DTW  CONST_15  N7   C5   C4   N3    180.00   0.0  0
 DTW  CONST_16  N9   C4   N3   C2    180.00   0.0  0
 DTW  CONST_17  N9   C4   C5   N7      0.00   0.0  0
 DTW  CONST_18  CAS  N9   C4   C5    180.00   0.0  0
 DTW  CONST_19  CAS  N9   C4   N3      0.00   0.0  0
 DTW  CONST_20  N7   C8   N9   CAS   180.00   0.0  0
 DTW  CONST_21  N6   C6   C5   C4    180.00   0.0  0
 DTW  CONST_22  SAH  C8   N9   C4    180.00   0.0  0
 DTW  CONST_23  SAH  C8   N7   C5    180.00   0.0  0
 DTW  CONST_24  N6   C6   N1   C2    180.00   0.0  0
 DTW  CONST_25  SAH  C8   N9   CAS     0.00   0.0  0
 DTW  CONST_26  N7   C5   C6   N6      0.00   0.0  0
 DTW  CONST_27  H1   C2   N3   C4    180.00   0.0  0
 DTW  CONST_28  H14  N6   C6   C5      0.00   0.0  0
 DTW  CONST_29  H15  N6   C6   C5    180.00   0.0  0
 DTW  CONST_30  NAA  NAB  CAC  CAE   180.00   0.0  0
 DTW  CONST_31  OAD  CAC  NAB  NAA     0.00   0.0  0
 DTW  CONST_32  H18  NAB  CAC  CAE     0.00   0.0  0
 DTW  Var_01    N7   C8   SAH  CAG   -16.24  30.0  2
 DTW  Var_02    CAF  CAG  SAH  C8   -175.31  30.0  3
 DTW  Var_03    CAG  CAF  CAE  CAC   178.61  30.0  1
 DTW  Var_04    SAH  CAG  CAF  CAE   179.99  30.0  1
 DTW  Var_05    OAD  CAC  CAE  CAF   -44.86  30.0  3
 DTW  Var_06    H16  NAA  NAB  CAC   121.49  30.0  2
 DTW  Var_07    H10  CAV  NAW  NAX     3.46  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
 DTW  chir_01  CAS  OAT  N9   CBB  negativ
 DTW  chir_02  CAU  OAT  CAV  CAZ  positiv
 DTW  chir_03  CAZ  OBA  CAU  CBB  positiv
 DTW  chir_04  CBB  OBC  CAZ  CAS  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
 DTW  plan-1  C4   0.020
 DTW  plan-1  C5   0.020
 DTW  plan-1  C6   0.020
 DTW  plan-1  C8   0.020
 DTW  plan-1  N1   0.020
 DTW  plan-1  N3   0.020
 DTW  plan-1  C2   0.020
 DTW  plan-1  CAS  0.020
 DTW  plan-1  N6   0.020
 DTW  plan-1  N7   0.020
 DTW  plan-1  N9   0.020
 DTW  plan-1  SAH  0.020
 DTW  plan-1  H1   0.020
 DTW  plan-2  C6   0.020
 DTW  plan-2  N6   0.020
 DTW  plan-2  H14  0.020
 DTW  plan-2  H15  0.020
 DTW  plan-3  CAC  0.020
 DTW  plan-3  CAE  0.020
 DTW  plan-3  NAA  0.020
 DTW  plan-3  NAB  0.020
 DTW  plan-3  OAD  0.020
 DTW  plan-3  H18  0.020
 DTW  plan-4  CAV  0.020
 DTW  plan-4  NAW  0.020
 DTW  plan-4  NAX  0.020
 DTW  plan-4  NAY  0.020
 DTW  plan-4  H19  0.020

