# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 19:22:51 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 9-butyl-8-(2,5-dimethoxybenzyl)-2-fluoro-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)nc(F)nc13
#
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
 PU0  PU0  9-butyl-8-(2,5-dimethoxybenzyl)-2-fluoro-9H-purin-6-amine  ligand  48  26  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PU0
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
 PU0  C19   C  CH3   0  -0.432  -3.2415   1.4625  -1.1096
 PU0  C5    C  CR16  0  -0.371  -1.2575   0.9408  -3.0343
 PU0  O20   O  O2    0  -0.464  -2.5071   0.2586  -1.0750
 PU0  C6    C  CR6   0   0.355  -1.5424   0.0657  -1.9980
 PU0  C4    C  CR16  0  -0.375  -0.2359   0.6656  -3.9421
 PU0  C3    C  CR6   0   0.378   0.4998  -0.5032  -3.8258
 PU0  O2    O  O2    0  -0.480   1.5097  -0.8653  -4.6482
 PU0  C8    C  CH3   0  -0.436   1.8881   0.0346  -5.6672
 PU0  C2    C  CR16  0  -0.398   0.2053  -1.3836  -2.7826
 PU0  C1    C  CR6   0   0.042  -0.7871  -1.1097  -1.8615
 PU0  C9    C  CH2   0  -0.629  -1.0323  -2.0447  -0.7037
 PU0  C10   C  CR5   0   0.496  -0.8084  -1.4278   0.6380
 PU0  N1    N  N     0  -0.463  -1.7033  -1.3700   1.5833
 PU0  C11   C  CR56  0  -0.005  -1.0708  -0.7578   2.6306
 PU0  C13   C  CR6   0   0.457  -1.4783  -0.4102   3.9309
 PU0  N5    N  NH2   0  -0.811  -2.7003  -0.6505   4.3987
 PU0  C12   C  CR56  0   0.484   0.2356  -0.4479   2.2933
 PU0  N4    N  N     0  -0.492   1.1376   0.1436   3.0833
 PU0  C14   C  CR6   0   0.561   0.6193   0.4039   4.2504
 PU0  N3    N  N     0  -0.505  -0.5819   0.1860   4.7313
 PU0  N2    N  NR5   0  -0.531   0.3995  -0.8844   1.0190
 PU0  C15   C  CH2   0  -0.317   1.6413  -0.8114   0.2698
 PU0  C16   C  CH2   0  -0.426   1.8644   0.5320  -0.4110
 PU0  C17   C  CH2   0  -0.428   3.0951   0.4942  -1.3088
 PU0  C18   C  CH3   0  -0.662   3.2996   1.7913  -2.0771
 PU0  F1    F  F     0  -0.291   1.4485   0.9951   5.1109
 PU0  H191  H  HCH3  0   0.257  -3.9257   1.4321  -0.2652
 PU0  H192  H  HCH3  0   0.224  -2.5956   2.3390  -1.0070
 PU0  H193  H  HCH3  0   0.225  -3.8226   1.5623  -2.0306
 PU0  H4    H  HCR6  0   0.280  -0.0464   1.3830  -4.7288
 PU0  H8C1  H  HCH3  0   0.257   2.7309  -0.4165  -6.1853
 PU0  H8C2  H  HCH3  0   0.225   1.0829   0.2022  -6.3884
 PU0  H8C3  H  HCH3  0   0.223   2.2001   1.0020  -5.2631
 PU0  H2    H  HCR6  0   0.262   0.7902  -2.2913  -2.6817
 PU0  H9C1  H  HCH2  0   0.286  -0.3847  -2.9194  -0.8097
 PU0  H9C2  H  HCH2  0   0.290  -2.0582  -2.4163  -0.7102
 PU0  H5N1  H  HNH2  0   0.408  -2.9557  -0.3673   5.3291
 PU0  H5N2  H  HNH2  0   0.415  -3.4048  -1.0664   3.8153
 PU0  H151  H  HCH2  0   0.267   1.6425  -1.6174  -0.4629
 PU0  H152  H  HCH2  0   0.268   2.4541  -1.0195   0.9673
 PU0  H161  H  HCH2  0   0.233   1.9768   1.3122   0.3473
 PU0  H162  H  HCH2  0   0.237   0.9872   0.7927  -1.0075
 PU0  H171  H  HCH2  0   0.220   2.9939  -0.3336  -2.0170
 PU0  H172  H  HCH2  0   0.220   3.9830   0.2786  -0.7067
 PU0  H181  H  HCH3  0   0.228   4.2046   1.7539  -2.6842
 PU0  H182  H  HCH3  0   0.219   2.4602   1.9846  -2.7483
 PU0  H183  H  HCH3  0   0.219   3.3879   2.6451  -1.4028
 PU0  H5    H  HCR6  0   0.281  -1.8170   1.8578  -3.1607

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
 PU0  C19  O20   single    1.411  0.020  1.411
 PU0  C19  H191  single    0.970  0.020  1.090
 PU0  C19  H192  single    0.970  0.020  1.090
 PU0  C19  H193  single    0.970  0.020  1.090
 PU0  C5   C6    aromatic  1.386  0.020  1.386
 PU0  C5   C4    aromatic  1.394  0.020  1.394
 PU0  C5   H5    single    0.930  0.020  1.080
 PU0  O20  C6    single    1.349  0.020  1.349
 PU0  C6   C1    aromatic  1.404  0.020  1.404
 PU0  C4   C3    aromatic  1.386  0.020  1.386
 PU0  C4   H4    single    0.930  0.020  1.080
 PU0  C3   O2    single    1.352  0.020  1.352
 PU0  C3   C2    aromatic  1.396  0.020  1.396
 PU0  O2   C8    single    1.411  0.020  1.411
 PU0  C8   H8C1  single    0.970  0.020  1.090
 PU0  C8   H8C2  single    0.970  0.020  1.090
 PU0  C8   H8C3  single    0.970  0.020  1.090
 PU0  C2   C1    aromatic  1.381  0.020  1.381
 PU0  C2   H2    single    0.930  0.020  1.080
 PU0  C1   C9    single    1.508  0.020  1.508
 PU0  C9   C10   single    1.494  0.020  1.494
 PU0  C9   H9C1  single    0.970  0.020  1.090
 PU0  C9   H9C2  single    0.970  0.020  1.090
 PU0  C10  N1    aromatic  1.303  0.020  1.303
 PU0  C10  N2    aromatic  1.378  0.020  1.378
 PU0  N1   C11   aromatic  1.368  0.020  1.368
 PU0  C11  C13   aromatic  1.406  0.020  1.406
 PU0  C11  C12   aromatic  1.384  0.020  1.384
 PU0  C13  N5    single    1.330  0.020  1.330
 PU0  C13  N3    aromatic  1.341  0.020  1.341
 PU0  N5   H5N1  single    0.860  0.020  1.020
 PU0  N5   H5N2  single    0.860  0.020  1.020
 PU0  C12  N4    aromatic  1.337  0.020  1.337
 PU0  C12  N2    aromatic  1.357  0.020  1.357
 PU0  N4   C14   aromatic  1.303  0.020  1.303
 PU0  C14  N3    aromatic  1.312  0.020  1.312
 PU0  C14  F1    single    1.333  0.020  1.333
 PU0  N2   C15   single    1.452  0.020  1.452
 PU0  C15  C16   single    1.522  0.020  1.522
 PU0  C15  H151  single    0.970  0.020  1.090
 PU0  C15  H152  single    0.970  0.020  1.090
 PU0  C16  C17   single    1.524  0.020  1.524
 PU0  C16  H161  single    0.970  0.020  1.090
 PU0  C16  H162  single    0.970  0.020  1.090
 PU0  C17  C18   single    1.521  0.020  1.521
 PU0  C17  H171  single    0.970  0.020  1.090
 PU0  C17  H172  single    0.970  0.020  1.090
 PU0  C18  H181  single    0.970  0.020  1.090
 PU0  C18  H182  single    0.970  0.020  1.090
 PU0  C18  H183  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
 PU0  H193  C19  H192  108.65  3.000
 PU0  H193  C19  H191  108.80  3.000
 PU0  H192  C19  H191  108.74  3.000
 PU0  H193  C19  O20   112.03  3.000
 PU0  H192  C19  O20   111.97  3.000
 PU0  H191  C19  O20   106.54  3.000
 PU0  H5    C5   C4    118.06  3.000
 PU0  H5    C5   C6    121.08  3.000
 PU0  C4    C5   C6    120.85  3.000
 PU0  C6    O20  C19   118.53  3.000
 PU0  C1    C6   O20   115.97  3.000
 PU0  C1    C6   C5    119.39  3.000
 PU0  O20   C6   C5    124.63  3.000
 PU0  H4    C4   C3    121.84  3.000
 PU0  H4    C4   C5    118.11  3.000
 PU0  C3    C4   C5    120.06  3.000
 PU0  C2    C3   O2    116.31  3.000
 PU0  C2    C3   C4    118.84  3.000
 PU0  O2    C3   C4    124.85  3.000
 PU0  C8    O2   C3    117.96  3.000
 PU0  H8C3  C8   H8C2  108.54  3.000
 PU0  H8C3  C8   H8C1  108.77  3.000
 PU0  H8C2  C8   H8C1  108.66  3.000
 PU0  H8C3  C8   O2    111.95  3.000
 PU0  H8C2  C8   O2    112.11  3.000
 PU0  H8C1  C8   O2    106.70  3.000
 PU0  H2    C2   C1    119.42  3.000
 PU0  H2    C2   C3    118.91  3.000
 PU0  C1    C2   C3    121.64  3.000
 PU0  C9    C1   C2    120.38  3.000
 PU0  C9    C1   C6    120.41  3.000
 PU0  C2    C1   C6    119.19  3.000
 PU0  H9C2  C9   H9C1  106.48  3.000
 PU0  H9C2  C9   C10   106.68  3.000
 PU0  H9C1  C9   C10   109.19  3.000
 PU0  H9C2  C9   C1    111.07  3.000
 PU0  H9C1  C9   C1    108.98  3.000
 PU0  C10   C9   C1    114.15  3.000
 PU0  N2    C10  N1    112.58  3.000
 PU0  N2    C10  C9    122.86  3.000
 PU0  N1    C10  C9    124.54  3.000
 PU0  C11   N1   C10   104.93  3.000
 PU0  C12   C11  C13   116.33  3.000
 PU0  C12   C11  N1    110.48  3.000
 PU0  C13   C11  N1    133.19  3.000
 PU0  N3    C13  N5    118.97  3.000
 PU0  N3    C13  C11   117.89  3.000
 PU0  N5    C13  C11   123.14  3.000
 PU0  H5N2  N5   H5N1  118.41  3.000
 PU0  H5N2  N5   C13   120.97  3.000
 PU0  H5N1  N5   C13   120.52  3.000
 PU0  N2    C12  N4    128.00  3.000
 PU0  N2    C12  C11   105.71  3.000
 PU0  N4    C12  C11   126.28  3.000
 PU0  C14   N4   C12   110.44  3.000
 PU0  F1    C14  N3    113.98  3.000
 PU0  F1    C14  N4    114.79  3.000
 PU0  N3    C14  N4    131.23  3.000
 PU0  C14   N3   C13   117.83  3.000
 PU0  C15   N2   C12   124.86  3.000
 PU0  C15   N2   C10   128.81  3.000
 PU0  C12   N2   C10   106.29  3.000
 PU0  H152  C15  H151  106.74  3.000
 PU0  H152  C15  C16   110.19  3.000
 PU0  H151  C15  C16   110.61  3.000
 PU0  H152  C15  N2    107.31  3.000
 PU0  H151  C15  N2    108.11  3.000
 PU0  C16   C15  N2    113.60  3.000
 PU0  H162  C16  H161  106.90  3.000
 PU0  H162  C16  C17   109.44  3.000
 PU0  H161  C16  C17   110.06  3.000
 PU0  H162  C16  C15   109.71  3.000
 PU0  H161  C16  C15   109.54  3.000
 PU0  C17   C16  C15   111.09  3.000
 PU0  H172  C17  H171  106.39  3.000
 PU0  H172  C17  C18   109.68  3.000
 PU0  H171  C17  C18   109.31  3.000
 PU0  H172  C17  C16   109.64  3.000
 PU0  H171  C17  C16   108.99  3.000
 PU0  C18   C17  C16   112.64  3.000
 PU0  H183  C18  H182  107.66  3.000
 PU0  H183  C18  H181  107.67  3.000
 PU0  H182  C18  H181  107.57  3.000
 PU0  H183  C18  C17   111.46  3.000
 PU0  H182  C18  C17   110.98  3.000
 PU0  H181  C18  C17   111.32  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
 PU0  CONST_01  C2    C1   C6   C5      0.00   0.0  0
 PU0  CONST_02  C2    C3   C4   C5      0.00   0.0  0
 PU0  CONST_03  C3    C4   C5   C6      0.00   0.0  0
 PU0  CONST_04  C3    C2   C1   C6      0.00   0.0  0
 PU0  CONST_05  C1    C6   C5   C4      0.00   0.0  0
 PU0  CONST_06  C1    C2   C3   C4      0.00   0.0  0
 PU0  CONST_07  C13   C11  N1   C10   180.00   0.0  0
 PU0  CONST_08  C12   C11  N1   C10     0.00   0.0  0
 PU0  CONST_09  C11   C12  N2   C10     0.00   0.0  0
 PU0  CONST_10  N4    C12  N2   C10   180.00   0.0  0
 PU0  CONST_11  C12   N2   C10  N1      0.00   0.0  0
 PU0  CONST_12  N3    C13  C11  N1    180.00   0.0  0
 PU0  CONST_13  N4    C12  C11  N1    180.00   0.0  0
 PU0  CONST_14  N2    C12  C11  N1      0.00   0.0  0
 PU0  CONST_15  N2    C10  N1   C11     0.00   0.0  0
 PU0  CONST_16  C14   N3   C13  C11     0.00   0.0  0
 PU0  CONST_17  C14   N4   C12  C11     0.00   0.0  0
 PU0  CONST_18  N4    C12  C11  C13     0.00   0.0  0
 PU0  CONST_19  N2    C12  C11  C13   180.00   0.0  0
 PU0  CONST_20  N4    C14  N3   C13     0.00   0.0  0
 PU0  CONST_21  N3    C13  C11  C12     0.00   0.0  0
 PU0  CONST_22  N3    C14  N4   C12     0.00   0.0  0
 PU0  CONST_23  N2    C12  N4   C14   180.00   0.0  0
 PU0  CONST_24  C9    C1   C6   C5    180.00   0.0  0
 PU0  CONST_25  O2    C3   C4   C5    180.00   0.0  0
 PU0  CONST_26  C4    C5   C6   O20   180.00   0.0  0
 PU0  CONST_27  C2    C1   C6   O20   180.00   0.0  0
 PU0  CONST_28  C9    C1   C2   C3    180.00   0.0  0
 PU0  CONST_29  C1    C2   C3   O2    180.00   0.0  0
 PU0  CONST_30  C11   N1   C10  C9    180.00   0.0  0
 PU0  CONST_31  C12   N2   C10  C9    180.00   0.0  0
 PU0  CONST_32  C15   N2   C10  N1    180.00   0.0  0
 PU0  CONST_33  N5    C13  C11  N1      0.00   0.0  0
 PU0  CONST_34  C15   N2   C12  C11   180.00   0.0  0
 PU0  CONST_35  F1    C14  N3   C13   180.00   0.0  0
 PU0  CONST_36  C12   C11  C13  N5    180.00   0.0  0
 PU0  CONST_37  C14   N3   C13  N5    180.00   0.0  0
 PU0  CONST_38  F1    C14  N4   C12   180.00   0.0  0
 PU0  CONST_39  C15   N2   C12  N4      0.00   0.0  0
 PU0  CONST_40  H4    C4   C5   C6    180.00   0.0  0
 PU0  CONST_41  H2    C2   C1   C6    180.00   0.0  0
 PU0  CONST_42  H5    C5   C4   C3    180.00   0.0  0
 PU0  CONST_43  H5N1  N5   C13  C11   180.00   0.0  0
 PU0  CONST_44  H5N2  N5   C13  C11     0.00   0.0  0
 PU0  Var_01    C10   C9   C1   C6    -60.71  30.0  2
 PU0  Var_02    N1    C10  C9   C1    122.97  30.0  2
 PU0  Var_03    C5    C6   O20  C19    -3.48  30.0  2
 PU0  Var_04    C2    C3   O2   C8   -176.40  30.0  2
 PU0  Var_05    C16   C15  N2   C10    98.19  30.0  2
 PU0  Var_06    C17   C16  C15  N2   -173.40  30.0  3
 PU0  Var_07    H191  C19  O20  C6   -177.54  30.0  3
 PU0  Var_08    H8C1  C8   O2   C3    177.74  30.0  3
 PU0  Var_09    C18   C17  C16  C15   176.27  30.0  3
 PU0  Var_10    H181  C18  C17  C16   177.95  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
 PU0  plan-1  C5    0.020
 PU0  plan-1  O20   0.020
 PU0  plan-1  C6    0.020
 PU0  plan-1  C4    0.020
 PU0  plan-1  C3    0.020
 PU0  plan-1  O2    0.020
 PU0  plan-1  C2    0.020
 PU0  plan-1  C1    0.020
 PU0  plan-1  C9    0.020
 PU0  plan-1  H4    0.020
 PU0  plan-1  H2    0.020
 PU0  plan-1  H5    0.020
 PU0  plan-2  C9    0.020
 PU0  plan-2  C10   0.020
 PU0  plan-2  N1    0.020
 PU0  plan-2  C11   0.020
 PU0  plan-2  C13   0.020
 PU0  plan-2  N5    0.020
 PU0  plan-2  C12   0.020
 PU0  plan-2  N4    0.020
 PU0  plan-2  C14   0.020
 PU0  plan-2  N3    0.020
 PU0  plan-2  N2    0.020
 PU0  plan-2  C15   0.020
 PU0  plan-2  F1    0.020
 PU0  plan-3  C13   0.020
 PU0  plan-3  N5    0.020
 PU0  plan-3  H5N1  0.020
 PU0  plan-3  H5N2  0.020

