# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 04:55:57 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 1,1'-propane-1,3-diylbis(3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cnc2N(C)C(=O)N(CCCN3C(=O)N(C)c4ncn(C)c4C3=O)C(=O)c12
#
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
 DW0  DW0  1,1'-propane-1,3-diylbis(3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione)  ligand  49  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 GRAND
;

data_comp_DW0
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
 DW0  N1    N  NR6   0  -0.615   2.4927  -0.4436  -0.8083
 DW0  C2    C  CR6   0   0.758   2.9963  -1.6000  -0.2157
 DW0  O2    O  O     0  -0.492   2.4346  -2.6716  -0.3403
 DW0  N3    N  NR6   0  -0.592   4.1538  -1.4895   0.5094
 DW0  C4    C  CR56  0   0.432   4.7390  -0.2655   0.6628
 DW0  C5    C  CR56  0   0.133   4.2060   0.8627   0.0943
 DW0  C6    C  CR6   0   0.566   3.0157   0.8488  -0.6837
 DW0  O6    O  O     0  -0.465   2.4793   1.8131  -1.2004
 DW0  N7    N  NR5   0  -0.467   5.0480   1.8837   0.4688
 DW0  C8    C  CR15  0   0.130   6.0033   1.3180   1.2122
 DW0  N9    N  N     0  -0.471   5.8543   0.0118   1.3570
 DW0  N10   N  NR6   0  -0.615  -2.4659  -0.4405  -0.8114
 DW0  CA0   C  CH2   0  -0.314  -1.2329  -0.5998  -1.5801
 DW0  CAA   C  CH3   0  -0.518   4.9368   3.2857   0.1260
 DW0  CAC   C  CH3   0  -0.532   4.7097  -2.6831   1.1250
 DW0  CAJ   C  CR15  0   0.130  -5.9840   1.3459   1.1732
 DW0  CAK   C  CH2   0  -0.314   1.2604  -0.5932  -1.5799
 DW0  CAL   C  CH2   0  -0.443   0.0133  -0.4513  -0.7191
 DW0  NAN   N  N     0  -0.470  -5.8354   0.0417   1.3347
 DW0  CAP   C  CR6   0   0.566  -2.9891   0.8534  -0.7051
 DW0  CAR   C  CR6   0   0.758  -2.9708  -1.5892  -0.2053
 DW0  CAT   C  CR56  0   0.432  -4.7173  -0.2440   0.6485
 DW0  CAV   C  CR56  0   0.132  -4.1822   0.8772   0.0684
 DW0  NAX   N  NR5   0  -0.467  -5.0256   1.9026   0.4268
 DW0  NAZ   N  NR6   0  -0.592  -4.1303  -1.4694   0.5149
 DW0  H8    H  HCR5  0   0.301   6.8073   1.8966   1.6409
 DW0  HA0   H  HCH2  0   0.269  -1.2526  -1.5751  -2.0617
 DW0  HA0A  H  HCH2  0   0.268  -1.2369   0.1464  -2.3721
 DW0  HAA   H  HCH3  0   0.267   4.0019   3.6955   0.4992
 DW0  HAAA  H  HCH3  0   0.267   5.7659   3.8177   0.5834
 DW0  HAAB  H  HCH3  0   0.267   4.9824   3.4172  -0.9518
 DW0  HAB   H  HCH3  0   0.267  -3.9781   3.7141   0.4379
 DW0  HABA  H  HCH3  0   0.267  -4.9569   3.4205  -1.0109
 DW0  HABB  H  HCH3  0   0.267  -5.7419   3.8385   0.5188
 DW0  HAC   H  HCH3  0   0.259   4.8866  -3.4510   0.3755
 DW0  HACA  H  HCH3  0   0.268   5.6541  -2.4206   1.5894
 DW0  HACB  H  HCH3  0   0.258   4.0394  -3.0766   1.8868
 DW0  HAD   H  HCH3  0   0.259  -4.8617  -3.4329   0.4030
 DW0  HADA  H  HCH3  0   0.258  -4.0232  -3.0375   1.9142
 DW0  HADB  H  HCH3  0   0.268  -5.6361  -2.3862   1.5987
 DW0  HAJ   H  HCR5  0   0.301  -6.7893   1.9295   1.5922
 DW0  HAK   H  HCH2  0   0.268   1.2659   0.1605  -2.3647
 DW0  HAKA  H  HCH2  0   0.269   1.2790  -1.5640  -2.0707
 DW0  HAL   H  HCH2  0   0.246   0.0108   0.5267  -0.2336
 DW0  HALA  H  HCH2  0   0.247   0.0150  -1.2102   0.0661
 DW0  CAB   C  CH3   0  -0.518  -4.9129   3.3006   0.0684
 DW0  CAD   C  CH3   0  -0.532  -4.6891  -2.6550   1.1430
 DW0  OAF   O  O     0  -0.466  -2.4506   1.8111  -1.2320
 DW0  OAH   O  O     0  -0.492  -2.4086  -2.6621  -0.3148

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
 DW0  N1   C2    single    1.394  0.020  1.394
 DW0  N1   C6    single    1.400  0.020  1.400
 DW0  N1   CAK   single    1.462  0.020  1.462
 DW0  C2   O2    double    1.216  0.020  1.216
 DW0  C2   N3    single    1.370  0.020  1.370
 DW0  N3   C4    single    1.365  0.020  1.365
 DW0  N3   CAC   single    1.453  0.020  1.453
 DW0  C4   C5    aromatic  1.371  0.020  1.371
 DW0  C4   N9    aromatic  1.343  0.020  1.343
 DW0  C5   C6    single    1.422  0.020  1.422
 DW0  C5   N7    aromatic  1.375  0.020  1.375
 DW0  C6   O6    double    1.219  0.020  1.219
 DW0  N7   C8    aromatic  1.336  0.020  1.336
 DW0  N7   CAA   single    1.448  0.020  1.448
 DW0  C8   N9    aromatic  1.323  0.020  1.323
 DW0  N10  CA0   single    1.462  0.020  1.462
 DW0  N10  CAP   single    1.400  0.020  1.400
 DW0  N10  CAR   single    1.393  0.020  1.393
 DW0  CA0  CAL   single    1.522  0.020  1.522
 DW0  CAB  NAX   single    1.448  0.020  1.448
 DW0  CAD  NAZ   single    1.453  0.020  1.453
 DW0  OAF  CAP   double    1.219  0.020  1.219
 DW0  OAH  CAR   double    1.216  0.020  1.216
 DW0  CAJ  NAN   aromatic  1.323  0.020  1.323
 DW0  CAJ  NAX   aromatic  1.336  0.020  1.336
 DW0  CAK  CAL   single    1.522  0.020  1.522
 DW0  NAN  CAT   aromatic  1.343  0.020  1.343
 DW0  CAP  CAV   single    1.422  0.020  1.422
 DW0  CAR  NAZ   single    1.370  0.020  1.370
 DW0  CAT  CAV   aromatic  1.371  0.020  1.371
 DW0  CAT  NAZ   single    1.365  0.020  1.365
 DW0  CAV  NAX   aromatic  1.375  0.020  1.375
 DW0  C8   H8    single    0.930  0.020  1.080
 DW0  CA0  HA0   single    0.970  0.020  1.090
 DW0  CA0  HA0A  single    0.970  0.020  1.090
 DW0  CAA  HAA   single    0.970  0.020  1.090
 DW0  CAA  HAAA  single    0.970  0.020  1.090
 DW0  CAA  HAAB  single    0.970  0.020  1.090
 DW0  CAB  HAB   single    0.970  0.020  1.090
 DW0  CAB  HABA  single    0.970  0.020  1.090
 DW0  CAB  HABB  single    0.970  0.020  1.090
 DW0  CAC  HAC   single    0.970  0.020  1.090
 DW0  CAC  HACA  single    0.970  0.020  1.090
 DW0  CAC  HACB  single    0.970  0.020  1.090
 DW0  CAD  HAD   single    0.970  0.020  1.090
 DW0  CAD  HADA  single    0.970  0.020  1.090
 DW0  CAD  HADB  single    0.970  0.020  1.090
 DW0  CAJ  HAJ   single    0.930  0.020  1.080
 DW0  CAK  HAK   single    0.970  0.020  1.090
 DW0  CAK  HAKA  single    0.970  0.020  1.090
 DW0  CAL  HAL   single    0.970  0.020  1.090
 DW0  CAL  HALA  single    0.970  0.020  1.090

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
 DW0  CAK   N1   C6    117.16  3.000
 DW0  CAK   N1   C2    116.38  3.000
 DW0  C6    N1   C2    126.39  3.000
 DW0  N3    C2   O2    121.02  3.000
 DW0  N3    C2   N1    117.60  3.000
 DW0  O2    C2   N1    121.37  3.000
 DW0  CAC   N3   C4    121.64  3.000
 DW0  CAC   N3   C2    118.75  3.000
 DW0  C4    N3   C2    119.59  3.000
 DW0  N9    C4   C5    111.55  3.000
 DW0  N9    C4   N3    126.82  3.000
 DW0  C5    C4   N3    121.63  3.000
 DW0  N7    C5   C6    131.97  3.000
 DW0  N7    C5   C4    105.07  3.000
 DW0  C6    C5   C4    122.96  3.000
 DW0  O6    C6   C5    126.35  3.000
 DW0  O6    C6   N1    121.91  3.000
 DW0  C5    C6   N1    111.75  3.000
 DW0  CAA   N7   C8    126.63  3.000
 DW0  CAA   N7   C5    127.41  3.000
 DW0  C8    N7   C5    105.96  3.000
 DW0  H8    C8   N9    124.74  3.000
 DW0  H8    C8   N7    121.78  3.000
 DW0  N9    C8   N7    113.49  3.000
 DW0  C8    N9   C4    103.94  3.000
 DW0  CAR   N10  CAP   126.41  3.000
 DW0  CAR   N10  CA0   116.40  3.000
 DW0  CAP   N10  CA0   117.13  3.000
 DW0  HA0A  CA0  HA0   107.01  3.000
 DW0  HA0A  CA0  CAL   110.36  3.000
 DW0  HA0   CA0  CAL   110.66  3.000
 DW0  HA0A  CA0  N10   107.76  3.000
 DW0  HA0   CA0  N10   108.38  3.000
 DW0  CAL   CA0  N10   112.49  3.000
 DW0  HAAB  CAA  HAAA  109.05  3.000
 DW0  HAAB  CAA  HAA   109.33  3.000
 DW0  HAAA  CAA  HAA   109.11  3.000
 DW0  HAAB  CAA  N7    110.42  3.000
 DW0  HAAA  CAA  N7    108.43  3.000
 DW0  HAA   CAA  N7    110.48  3.000
 DW0  HACB  CAC  HACA  108.90  3.000
 DW0  HACB  CAC  HAC   109.10  3.000
 DW0  HACA  CAC  HAC   108.93  3.000
 DW0  HACB  CAC  N3    110.97  3.000
 DW0  HACA  CAC  N3    108.40  3.000
 DW0  HAC   CAC  N3    110.50  3.000
 DW0  HAJ   CAJ  NAX   121.78  3.000
 DW0  HAJ   CAJ  NAN   124.73  3.000
 DW0  NAX   CAJ  NAN   113.49  3.000
 DW0  HAKA  CAK  HAK   107.02  3.000
 DW0  HAKA  CAK  CAL   110.63  3.000
 DW0  HAK   CAK  CAL   110.33  3.000
 DW0  HAKA  CAK  N1    108.36  3.000
 DW0  HAK   CAK  N1    107.79  3.000
 DW0  CAL   CAK  N1    112.50  3.000
 DW0  HALA  CAL  HAL   107.63  3.000
 DW0  HALA  CAL  CAK   109.92  3.000
 DW0  HAL   CAL  CAK   109.69  3.000
 DW0  HALA  CAL  CA0   109.89  3.000
 DW0  HAL   CAL  CA0   109.69  3.000
 DW0  CAK   CAL  CA0   109.99  3.000
 DW0  CAT   NAN  CAJ   103.94  3.000
 DW0  CAV   CAP  OAF   126.35  3.000
 DW0  CAV   CAP  N10   111.74  3.000
 DW0  OAF   CAP  N10   121.91  3.000
 DW0  NAZ   CAR  OAH   121.04  3.000
 DW0  NAZ   CAR  N10   117.59  3.000
 DW0  OAH   CAR  N10   121.37  3.000
 DW0  NAZ   CAT  CAV   121.65  3.000
 DW0  NAZ   CAT  NAN   126.80  3.000
 DW0  CAV   CAT  NAN   111.55  3.000
 DW0  NAX   CAV  CAT   105.07  3.000
 DW0  NAX   CAV  CAP   131.97  3.000
 DW0  CAT   CAV  CAP   122.95  3.000
 DW0  CAV   NAX  CAJ   105.95  3.000
 DW0  CAV   NAX  CAB   127.43  3.000
 DW0  CAJ   NAX  CAB   126.62  3.000
 DW0  CAT   NAZ  CAR   119.59  3.000
 DW0  CAT   NAZ  CAD   121.63  3.000
 DW0  CAR   NAZ  CAD   118.76  3.000
 DW0  HABB  CAB  HABA  109.04  3.000
 DW0  HABB  CAB  HAB   109.10  3.000
 DW0  HABA  CAB  HAB   109.29  3.000
 DW0  HABB  CAB  NAX   108.43  3.000
 DW0  HABA  CAB  NAX   110.44  3.000
 DW0  HAB   CAB  NAX   110.50  3.000
 DW0  HADB  CAD  HADA  108.88  3.000
 DW0  HADB  CAD  HAD   108.94  3.000
 DW0  HADA  CAD  HAD   109.14  3.000
 DW0  HADB  CAD  NAZ   108.37  3.000
 DW0  HADA  CAD  NAZ   110.96  3.000
 DW0  HAD   CAD  NAZ   110.52  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
 DW0  CONST_01  C8   N7   C5   C4      0.00   0.0  0
 DW0  CONST_02  N7   C8   N9   C4      0.00   0.0  0
 DW0  CONST_03  C8   N9   C4   C5      0.00   0.0  0
 DW0  CONST_04  N9   C8   N7   C5      0.00   0.0  0
 DW0  CONST_05  N9   C4   C5   N7      0.00   0.0  0
 DW0  CONST_06  CAV  CAT  NAN  CAJ     0.00   0.0  0
 DW0  CONST_07  CAT  CAV  NAX  CAJ     0.00   0.0  0
 DW0  CONST_08  CAV  NAX  CAJ  NAN     0.00   0.0  0
 DW0  CONST_09  NAX  CAV  CAT  NAN     0.00   0.0  0
 DW0  CONST_10  NAX  CAJ  NAN  CAT     0.00   0.0  0
 DW0  CONST_11  C4   N3   C2   N1      0.00   0.0  0
 DW0  CONST_12  C6   N1   C2   N3      0.00   0.0  0
 DW0  CONST_13  CAT  NAZ  CAR  N10     0.00   0.0  0
 DW0  CONST_14  NAZ  CAR  N10  CAP     0.00   0.0  0
 DW0  CONST_15  CAV  CAP  N10  CAR     0.00   0.0  0
 DW0  CONST_16  CAA  N7   C5   C4    180.00   0.0  0
 DW0  CONST_17  CAA  N7   C5   C6      0.00   0.0  0
 DW0  CONST_18  CAA  N7   C8   N9    180.00   0.0  0
 DW0  CONST_19  NAN  CAJ  NAX  CAB   180.00   0.0  0
 DW0  CONST_20  CAP  CAV  NAX  CAB     0.00   0.0  0
 DW0  CONST_21  CAT  CAV  NAX  CAB   180.00   0.0  0
 DW0  CONST_22  CAC  N3   C2   N1    180.00   0.0  0
 DW0  CONST_23  C6   N1   C2   O2    180.00   0.0  0
 DW0  CONST_24  C4   N3   C2   O2    180.00   0.0  0
 DW0  CONST_25  CAK  N1   C2   N3    180.00   0.0  0
 DW0  CONST_26  CAD  NAZ  CAR  N10   180.00   0.0  0
 DW0  CONST_27  CAV  CAP  N10  CA0   180.00   0.0  0
 DW0  CONST_28  NAZ  CAR  N10  CA0   180.00   0.0  0
 DW0  CONST_29  CAR  N10  CAP  OAF   180.00   0.0  0
 DW0  CONST_30  CAP  N10  CAR  OAH   180.00   0.0  0
 DW0  CONST_31  CAT  NAZ  CAR  OAH   180.00   0.0  0
 DW0  CONST_32  H8   C8   N9   C4    180.00   0.0  0
 DW0  CONST_33  HAJ  CAJ  NAN  CAT   180.00   0.0  0
 DW0  CONST_34  CAK  N1   C2   O2      0.00   0.0  0
 DW0  CONST_35  CAC  N3   C2   O2      0.00   0.0  0
 DW0  CONST_36  OAF  CAP  N10  CA0     0.00   0.0  0
 DW0  CONST_37  OAH  CAR  N10  CA0     0.00   0.0  0
 DW0  CONST_38  OAH  CAR  NAZ  CAD     0.00   0.0  0
 DW0  Var_01    CAL  CAK  N1   C2     87.43  30.0  3
 DW0  Var_02    CAP  N10  CA0  CAL    89.89  30.0  2
 DW0  Var_03    HAC  CAC  N3   C2     56.55  30.0  3
 DW0  Var_04    HAA  CAA  N7   C5     60.55  30.0  2
 DW0  Var_05    HAB  CAB  NAX  CAJ   120.06  30.0  2
 DW0  Var_06    HAD  CAD  NAZ  CAR   -56.38  30.0  3
 DW0  Var_07    CA0  CAL  CAK  N1    179.32  30.0  3
 DW0  Var_08    CAK  CAL  CA0  N10  -178.63  30.0  3

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
 DW0  plan-1  N1   0.020
 DW0  plan-1  C2   0.020
 DW0  plan-1  O2   0.020
 DW0  plan-1  N3   0.020
 DW0  plan-1  C4   0.020
 DW0  plan-1  C5   0.020
 DW0  plan-1  C6   0.020
 DW0  plan-1  O6   0.020
 DW0  plan-1  N7   0.020
 DW0  plan-1  C8   0.020
 DW0  plan-1  N9   0.020
 DW0  plan-1  CAA  0.020
 DW0  plan-1  CAC  0.020
 DW0  plan-1  CAK  0.020
 DW0  plan-1  H8   0.020
 DW0  plan-2  N10  0.020
 DW0  plan-2  CA0  0.020
 DW0  plan-2  CAJ  0.020
 DW0  plan-2  NAN  0.020
 DW0  plan-2  CAP  0.020
 DW0  plan-2  CAR  0.020
 DW0  plan-2  CAT  0.020
 DW0  plan-2  CAV  0.020
 DW0  plan-2  NAX  0.020
 DW0  plan-2  NAZ  0.020
 DW0  plan-2  HAJ  0.020
 DW0  plan-2  CAB  0.020
 DW0  plan-2  CAD  0.020
 DW0  plan-2  OAF  0.020
 DW0  plan-2  OAH  0.020

