# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 15:06:26 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-{3-[(1-methylethyl)amino]propyl}-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc4c(N)nc(F)nc14
#
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
 DZ8  DZ8  2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-{3-[(1-methylethyl)amino]propyl}-9H-purin-6-amine  ligand  51  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 PERFECT
;

data_comp_DZ8
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
 DZ8  C96   C  CH3   0  -0.663   6.2253   1.8104   1.4502
 DZ8  C94   C  CH1   0  -0.089   5.6754   1.0848   0.2297
 DZ8  C95   C  CH3   0  -0.664   6.6968   0.0742  -0.2961
 DZ8  N94   N  NH1   0  -0.584   4.3784   0.5156   0.5705
 DZ8  C93   C  CH2   0  -0.252   3.6707  -0.1178  -0.5233
 DZ8  C92   C  CH2   0  -0.458   2.3264  -0.6474  -0.0499
 DZ8  C91   C  CH2   0  -0.325   1.5375  -1.2448  -1.2063
 DZ8  N9    N  NR5   0  -0.530   0.2198  -1.7136  -0.8160
 DZ8  C4    C  CR56  0   0.486  -0.0379  -2.9498  -0.3182
 DZ8  N3    N  N     0  -0.493   0.8323  -3.9333  -0.0688
 DZ8  C2    C  CR6   0   0.564   0.2131  -4.9804   0.3993
 DZ8  F2    F  F     0  -0.289   1.0013  -6.0186   0.6761
 DZ8  N1    N  N     0  -0.505  -1.0575  -5.1949   0.6484
 DZ8  C6    C  CR6   0   0.462  -1.9224  -4.2028   0.3914
 DZ8  N6    N  NH2   0  -0.810  -3.2151  -4.3926   0.6372
 DZ8  C5    C  CR56  0  -0.001  -1.4072  -2.9998  -0.1255
 DZ8  N7    N  N     0  -0.451  -1.9842  -1.8156  -0.4894
 DZ8  C8    C  CR5   0   0.488  -0.9954  -1.0657  -0.8883
 DZ8  C81   C  CH2   0  -0.661  -1.1692   0.3290  -1.3995
 DZ8  C1'   C  CR6   0   0.170  -0.3296   1.3769  -0.7064
 DZ8  C6'   C  CR16  0  -0.400   0.6958   1.9896  -1.4513
 DZ8  C5'   C  CR56  0   0.321   1.5299   2.8710  -0.8192
 DZ8  O3'   O  O     0  -0.482   2.5789   3.5576  -1.3227
 DZ8  C7'   C  CH2   0   0.060   3.2216   4.1667  -0.2092
 DZ8  O1'   O  O     0  -0.478   2.3182   4.0798   0.8864
 DZ8  C4'   C  CR56  0   0.306   1.3730   3.1871   0.5198
 DZ8  C3'   C  CR16  0  -0.308   0.3581   2.6542   1.2702
 DZ8  C2'   C  CR6   0  -0.298  -0.4907   1.7421   0.6257
 DZ8  I     I  I     0   0.064  -2.0549   0.9595   1.8000
 DZ8  H961  H  HCH3  0   0.225   7.1708   2.3027   1.2215
 DZ8  H962  H  HCH3  0   0.227   5.5264   2.5661   1.8110
 DZ8  H963  H  HCH3  0   0.218   6.4078   1.1089   2.2686
 DZ8  H94   H  HCH1  0   0.212   5.4978   1.8254  -0.5594
 DZ8  H951  H  HCH3  0   0.229   6.3705  -0.3993  -1.2227
 DZ8  H952  H  HCH3  0   0.225   7.6540   0.5576  -0.4979
 DZ8  H953  H  HCH3  0   0.213   6.8694  -0.7149   0.4406
 DZ8  HN94  H  HNH1  0   0.329   4.5090  -0.1639   1.3134
 DZ8  H931  H  HCH2  0   0.214   3.5106   0.6316  -1.3057
 DZ8  H932  H  HCH2  0   0.198   4.2301  -0.9397  -0.9951
 DZ8  H921  H  HCH2  0   0.241   2.4769  -1.4142   0.7159
 DZ8  H922  H  HCH2  0   0.244   1.7632   0.1625   0.4145
 DZ8  H911  H  HCH2  0   0.270   1.4190  -0.5237  -2.0140
 DZ8  H912  H  HCH2  0   0.274   2.0715  -2.0970  -1.6285
 DZ8  HN61  H  HNH2  0   0.415  -3.8918  -3.6807   0.4247
 DZ8  HN62  H  HNH2  0   0.409  -3.5456  -5.2766   0.9841
 DZ8  H811  H  HCH2  0   0.302  -0.9380   0.3511  -2.4678
 DZ8  H812  H  HCH2  0   0.301  -2.2327   0.5590  -1.3164
 DZ8  H6'   H  HCR6  0   0.287   0.8340   1.7388  -2.4954
 DZ8  H7'1  H  HCH2  0   0.236   4.1430   3.6254   0.0278
 DZ8  H7'2  H  HCH2  0   0.254   3.4348   5.2114  -0.4313
 DZ8  H3'   H  HCR6  0   0.296   0.2253   2.9259   2.3079

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
 DZ8  C96  C94   single    1.523  0.020  1.523
 DZ8  C96  H961  single    0.970  0.020  1.090
 DZ8  C96  H962  single    0.970  0.020  1.090
 DZ8  C96  H963  single    0.970  0.020  1.090
 DZ8  C94  C95   single    1.530  0.020  1.530
 DZ8  C94  N94   single    1.457  0.020  1.457
 DZ8  C94  H94   single    0.970  0.020  1.090
 DZ8  C95  H951  single    0.970  0.020  1.090
 DZ8  C95  H952  single    0.970  0.020  1.090
 DZ8  C95  H953  single    0.970  0.020  1.090
 DZ8  N94  C93   single    1.449  0.020  1.449
 DZ8  N94  HN94  single    0.890  0.020  1.040
 DZ8  C93  C92   single    1.520  0.020  1.520
 DZ8  C93  H931  single    0.970  0.020  1.090
 DZ8  C93  H932  single    0.970  0.020  1.090
 DZ8  C92  C91   single    1.522  0.020  1.522
 DZ8  C92  H921  single    0.970  0.020  1.090
 DZ8  C92  H922  single    0.970  0.020  1.090
 DZ8  C91  N9    single    1.452  0.020  1.452
 DZ8  C91  H911  single    0.970  0.020  1.090
 DZ8  C91  H912  single    0.970  0.020  1.090
 DZ8  N9   C4    aromatic  1.357  0.020  1.357
 DZ8  N9   C8    aromatic  1.379  0.020  1.379
 DZ8  C4   N3    aromatic  1.337  0.020  1.337
 DZ8  C4   C5    aromatic  1.384  0.020  1.384
 DZ8  N3   C2    aromatic  1.303  0.020  1.303
 DZ8  C2   F2    single    1.333  0.020  1.333
 DZ8  C2   N1    aromatic  1.312  0.020  1.312
 DZ8  N1   C6    aromatic  1.341  0.020  1.341
 DZ8  C6   N6    single    1.330  0.020  1.330
 DZ8  C6   C5    aromatic  1.407  0.020  1.407
 DZ8  N6   HN61  single    0.860  0.020  1.020
 DZ8  N6   HN62  single    0.860  0.020  1.020
 DZ8  C5   N7    aromatic  1.367  0.020  1.367
 DZ8  N7   C8    aromatic  1.304  0.020  1.304
 DZ8  C8   C81   single    1.496  0.020  1.496
 DZ8  C81  C1'   single    1.511  0.020  1.511
 DZ8  C81  H811  single    0.970  0.020  1.090
 DZ8  C81  H812  single    0.970  0.020  1.090
 DZ8  C1'  C6'   aromatic  1.408  0.020  1.408
 DZ8  C1'  C2'   aromatic  1.391  0.020  1.391
 DZ8  C6'  C5'   aromatic  1.368  0.020  1.368
 DZ8  C6'  H6'   single    0.930  0.020  1.080
 DZ8  C5'  O3'   single    1.351  0.020  1.351
 DZ8  C5'  C4'   aromatic  1.385  0.020  1.385
 DZ8  O3'  C7'   single    1.423  0.020  1.423
 DZ8  C7'  O1'   single    1.423  0.020  1.423
 DZ8  C7'  H7'1  single    0.970  0.020  1.090
 DZ8  C7'  H7'2  single    0.970  0.020  1.090
 DZ8  O1'  C4'   single    1.351  0.020  1.351
 DZ8  C4'  C3'   aromatic  1.370  0.020  1.370
 DZ8  C3'  C2'   aromatic  1.403  0.020  1.403
 DZ8  C3'  H3'   single    0.930  0.020  1.080
 DZ8  C2'  I     single    2.107  0.020  2.107

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
 DZ8  H963  C96  H962  107.69  3.000
 DZ8  H963  C96  H961  107.58  3.000
 DZ8  H962  C96  H961  108.19  3.000
 DZ8  H963  C96  C94   110.77  3.000
 DZ8  H962  C96  C94   111.34  3.000
 DZ8  H961  C96  C94   111.11  3.000
 DZ8  H94   C94  N94   106.74  3.000
 DZ8  H94   C94  C95   107.88  3.000
 DZ8  N94   C94  C95   114.63  3.000
 DZ8  H94   C94  C96   108.26  3.000
 DZ8  N94   C94  C96   108.67  3.000
 DZ8  C95   C94  C96   110.43  3.000
 DZ8  H953  C95  H952  107.81  3.000
 DZ8  H953  C95  H951  107.85  3.000
 DZ8  H952  C95  H951  107.32  3.000
 DZ8  H953  C95  C94   110.52  3.000
 DZ8  H952  C95  C94   110.89  3.000
 DZ8  H951  C95  C94   112.27  3.000
 DZ8  HN94  N94  C93   108.83  3.000
 DZ8  HN94  N94  C94   108.55  3.000
 DZ8  C93   N94  C94   115.41  3.000
 DZ8  H932  C93  H931  106.21  3.000
 DZ8  H932  C93  C92   108.83  3.000
 DZ8  H931  C93  C92   109.36  3.000
 DZ8  H932  C93  N94   113.70  3.000
 DZ8  H931  C93  N94   108.16  3.000
 DZ8  C92   C93  N94   110.44  3.000
 DZ8  H922  C92  H921  107.07  3.000
 DZ8  H922  C92  C91   110.34  3.000
 DZ8  H921  C92  C91   109.15  3.000
 DZ8  H922  C92  C93   109.31  3.000
 DZ8  H921  C92  C93   109.90  3.000
 DZ8  C91   C92  C93   111.00  3.000
 DZ8  H912  C91  H911  106.47  3.000
 DZ8  H912  C91  N9    107.22  3.000
 DZ8  H911  C91  N9    108.32  3.000
 DZ8  H912  C91  C92   110.31  3.000
 DZ8  H911  C91  C92   111.09  3.000
 DZ8  N9    C91  C92   113.13  3.000
 DZ8  C8    N9   C4    106.25  3.000
 DZ8  C8    N9   C91   129.34  3.000
 DZ8  C4    N9   C91   124.40  3.000
 DZ8  C5    C4   N3    126.28  3.000
 DZ8  C5    C4   N9    105.78  3.000
 DZ8  N3    C4   N9    127.95  3.000
 DZ8  C2    N3   C4    110.42  3.000
 DZ8  N1    C2   F2    113.95  3.000
 DZ8  N1    C2   N3    131.25  3.000
 DZ8  F2    C2   N3    114.80  3.000
 DZ8  C6    N1   C2    117.85  3.000
 DZ8  C5    C6   N6    123.10  3.000
 DZ8  C5    C6   N1    117.82  3.000
 DZ8  N6    C6   N1    119.08  3.000
 DZ8  HN62  N6   HN61  118.33  3.000
 DZ8  HN62  N6   C6    120.59  3.000
 DZ8  HN61  N6   C6    120.96  3.000
 DZ8  N7    C5   C6    133.16  3.000
 DZ8  N7    C5   C4    110.45  3.000
 DZ8  C6    C5   C4    116.38  3.000
 DZ8  C8    N7   C5    105.06  3.000
 DZ8  C81   C8   N7    123.57  3.000
 DZ8  C81   C8   N9    123.95  3.000
 DZ8  N7    C8   N9    112.46  3.000
 DZ8  H812  C81  H811  106.04  3.000
 DZ8  H812  C81  C1'   111.12  3.000
 DZ8  H811  C81  C1'   108.46  3.000
 DZ8  H812  C81  C8    106.48  3.000
 DZ8  H811  C81  C8    109.17  3.000
 DZ8  C1'   C81  C8    115.17  3.000
 DZ8  C2'   C1'  C6'   118.49  3.000
 DZ8  C2'   C1'  C81   123.86  3.000
 DZ8  C6'   C1'  C81   117.63  3.000
 DZ8  H6'   C6'  C5'   121.13  3.000
 DZ8  H6'   C6'  C1'   120.17  3.000
 DZ8  C5'   C6'  C1'   118.68  3.000
 DZ8  C4'   C5'  O3'   109.41  3.000
 DZ8  C4'   C5'  C6'   121.65  3.000
 DZ8  O3'   C5'  C6'   128.94  3.000
 DZ8  C7'   O3'  C5'   106.06  3.000
 DZ8  H7'2  C7'  H7'1  110.72  3.000
 DZ8  H7'2  C7'  O1'   109.87  3.000
 DZ8  H7'1  C7'  O1'   109.73  3.000
 DZ8  H7'2  C7'  O3'   109.85  3.000
 DZ8  H7'1  C7'  O3'   109.76  3.000
 DZ8  O1'   C7'  O3'   106.84  3.000
 DZ8  C4'   O1'  C7'   106.00  3.000
 DZ8  C3'   C4'  O1'   128.81  3.000
 DZ8  C3'   C4'  C5'   121.65  3.000
 DZ8  O1'   C4'  C5'   109.51  3.000
 DZ8  H3'   C3'  C2'   122.02  3.000
 DZ8  H3'   C3'  C4'   121.27  3.000
 DZ8  C2'   C3'  C4'   116.71  3.000
 DZ8  I     C2'  C3'   115.77  3.000
 DZ8  I     C2'  C1'   121.49  3.000
 DZ8  C3'   C2'  C1'   122.74  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
 DZ8  CONST_01  C2    N3   C4   N9    180.00   0.0  0
 DZ8  CONST_02  C6    C5   C4   N9    180.00   0.0  0
 DZ8  CONST_03  N7    C5   C4   N9      0.00   0.0  0
 DZ8  CONST_04  C5    N7   C8   N9      0.00   0.0  0
 DZ8  CONST_05  N7    C8   N9   C4      0.00   0.0  0
 DZ8  CONST_06  N1    C2   N3   C4      0.00   0.0  0
 DZ8  CONST_07  N1    C6   C5   C4      0.00   0.0  0
 DZ8  CONST_08  C8    N7   C5   C4      0.00   0.0  0
 DZ8  CONST_09  C8    N9   C4   N3    180.00   0.0  0
 DZ8  CONST_10  C6    C5   C4   N3      0.00   0.0  0
 DZ8  CONST_11  N7    C5   C4   N3    180.00   0.0  0
 DZ8  CONST_12  C6    N1   C2   N3      0.00   0.0  0
 DZ8  CONST_13  C5    C4   N3   C2      0.00   0.0  0
 DZ8  CONST_14  C5    C6   N1   C2      0.00   0.0  0
 DZ8  CONST_15  N7    C5   C6   N1    180.00   0.0  0
 DZ8  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 DZ8  CONST_17  C8    N9   C4   C5      0.00   0.0  0
 DZ8  CONST_18  C4'   C5'  C6'  C1'     0.00   0.0  0
 DZ8  CONST_19  C4'   C3'  C2'  C1'     0.00   0.0  0
 DZ8  CONST_20  C3'   C2'  C1'  C6'     0.00   0.0  0
 DZ8  CONST_21  C3'   C4'  C5'  C6'     0.00   0.0  0
 DZ8  CONST_22  C2'   C1'  C6'  C5'     0.00   0.0  0
 DZ8  CONST_23  C2'   C3'  C4'  C5'     0.00   0.0  0
 DZ8  CONST_24  N3    C4   N9   C91     0.00   0.0  0
 DZ8  CONST_25  C5    C4   N9   C91   180.00   0.0  0
 DZ8  CONST_26  N7    C8   N9   C91   180.00   0.0  0
 DZ8  CONST_27  C81   C8   N9   C4    180.00   0.0  0
 DZ8  CONST_28  F2    C2   N3   C4    180.00   0.0  0
 DZ8  CONST_29  N6    C6   C5   C4    180.00   0.0  0
 DZ8  CONST_30  N6    C6   N1   C2    180.00   0.0  0
 DZ8  CONST_31  C6    N1   C2   F2    180.00   0.0  0
 DZ8  CONST_32  N7    C5   C6   N6      0.00   0.0  0
 DZ8  CONST_33  C81   C8   N7   C5    180.00   0.0  0
 DZ8  CONST_34  C5'   C6'  C1'  C81   180.00   0.0  0
 DZ8  CONST_35  C3'   C2'  C1'  C81   180.00   0.0  0
 DZ8  CONST_36  I     C2'  C1'  C6'   180.00   0.0  0
 DZ8  CONST_37  I     C2'  C3'  C4'   180.00   0.0  0
 DZ8  CONST_38  H3'   C3'  C2'  C1'   180.00   0.0  0
 DZ8  CONST_39  H6'   C6'  C5'  O3'     0.00   0.0  0
 DZ8  CONST_40  HN61  N6   C6   N1    180.00   0.0  0
 DZ8  CONST_41  HN62  N6   C6   N1      0.00   0.0  0
 DZ8  Var_01    O1'   C7'  O3'  C5'   -14.31  30.0  1
 DZ8  Var_02    C4'   C5'  O3'  C7'     8.94  30.0  1
 DZ8  Var_03    C3'   C4'  O1'  C7'   172.81  30.0  1
 DZ8  Var_04    C1'   C81  C8   N9    -55.48  30.0  2
 DZ8  Var_05    C6'   C1'  C81  C8    112.35  30.0  2
 DZ8  Var_06    C4    N9   C91  C92   -86.63  30.0  2
 DZ8  Var_07    N9    C91  C92  C93  -177.51  30.0  3
 DZ8  Var_08    C93   N94  C94  C96   175.15  30.0  3
 DZ8  Var_09    C92   C93  N94  C94  -178.95  30.0  3
 DZ8  Var_10    C91   C92  C93  N94   176.75  30.0  3
 DZ8  Var_11    H951  C95  C94  C96  -174.88  30.0  3
 DZ8  Var_12    H961  C96  C94  C95    56.81  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
 DZ8  plan-1  C91   0.020
 DZ8  plan-1  N9    0.020
 DZ8  plan-1  C4    0.020
 DZ8  plan-1  N3    0.020
 DZ8  plan-1  C2    0.020
 DZ8  plan-1  F2    0.020
 DZ8  plan-1  N1    0.020
 DZ8  plan-1  C6    0.020
 DZ8  plan-1  N6    0.020
 DZ8  plan-1  C5    0.020
 DZ8  plan-1  N7    0.020
 DZ8  plan-1  C8    0.020
 DZ8  plan-1  C81   0.020
 DZ8  plan-2  C81   0.020
 DZ8  plan-2  C1'   0.020
 DZ8  plan-2  C6'   0.020
 DZ8  plan-2  C5'   0.020
 DZ8  plan-2  O3'   0.020
 DZ8  plan-2  O1'   0.020
 DZ8  plan-2  C4'   0.020
 DZ8  plan-2  C3'   0.020
 DZ8  plan-2  C2'   0.020
 DZ8  plan-2  I     0.020
 DZ8  plan-2  H6'   0.020
 DZ8  plan-2  H3'   0.020
 DZ8  plan-3  C6    0.020
 DZ8  plan-3  N6    0.020
 DZ8  plan-3  HN61  0.020
 DZ8  plan-3  HN62  0.020

