# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 21:00:30 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 9-butyl-8-(2,5-dimethoxybenzyl)-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)ncnc13
#
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
 PU7  PU7  9-butyl-8-(2,5-dimethoxybenzyl)-9H-purin-6-amine  ligand  48  25  .  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_PU7
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
 PU7  C19   C  CH3   0  -0.408  -3.1507   1.4680  -0.4662
 PU7  C5    C  CR16  0  -0.350  -1.4716   0.8476  -2.6486
 PU7  O20   O  O2    0  -0.456  -2.4933   0.2254  -0.5436
 PU7  C6    C  CR6   0   0.354  -1.6342   0.0080  -1.5584
 PU7  C4    C  CR16  0  -0.360  -0.5537   0.5466  -3.6535
 PU7  C3    C  CR6   0   0.382   0.2022  -0.6124  -3.5772
 PU7  O2    O  O2    0  -0.477   1.1213  -1.0001  -4.4884
 PU7  C8    C  CH3   0  -0.406   1.4201  -0.1184  -5.5466
 PU7  C2    C  CR16  0  -0.392   0.0324  -1.4546  -2.4763
 PU7  C1    C  CR6   0   0.049  -0.8556  -1.1562  -1.4610
 PU7  C9    C  CH2   0  -0.610  -0.9541  -2.0353  -0.2398
 PU7  C10   C  CR5   0   0.488  -0.6000  -1.3520   1.0421
 PU7  N1    N  N     0  -0.436  -1.3952  -1.2786   2.0704
 PU7  C11   C  CR56  0   0.007  -0.6765  -0.6043   3.0184
 PU7  C13   C  CR6   0   0.445  -0.9540  -0.2157   4.3367
 PU7  N5    N  NH2   0  -0.814  -2.1411  -0.4539   4.9218
 PU7  C12   C  CR56  0   0.482   0.5806  -0.2718   2.5405
 PU7  N4    N  N     0  -0.434   1.5360   0.3710   3.2031
 PU7  C14   C  CR16  0   0.055   1.1553   0.6786   4.4302
 PU7  N3    N  N     0  -0.443  -0.0100   0.4271   5.0225
 PU7  N2    N  NR5   0  -0.540   0.6237  -0.7625   1.2689
 PU7  C15   C  CH2   0  -0.298   1.7753  -0.6696   0.3952
 PU7  C16   C  CH2   0  -0.423   1.8515   0.6385  -0.3804
 PU7  C17   C  CH2   0  -0.424   2.9968   0.6248  -1.3840
 PU7  C18   C  CH3   0  -0.647   3.0495   1.8906  -2.2267
 PU7  H191  H  HCH3  0   0.253  -3.7193   1.4599   0.4600
 PU7  H192  H  HCH3  0   0.216  -2.4463   2.3038  -0.4366
 PU7  H193  H  HCH3  0   0.209  -3.8438   1.6249  -1.2981
 PU7  H4    H  HCR6  0   0.259  -0.4547   1.2403  -4.4765
 PU7  H8C1  H  HCH3  0   0.247   2.2178  -0.5794  -6.1228
 PU7  H8C2  H  HCH3  0   0.212   0.5640   0.0405  -6.2083
 PU7  H8C3  H  HCH3  0   0.215   1.7684   0.8535  -5.1854
 PU7  H2    H  HCR6  0   0.234   0.6426  -2.3488  -2.4099
 PU7  H9C1  H  HCH2  0   0.251  -0.3109  -2.9093  -0.3795
 PU7  H9C2  H  HCH2  0   0.284  -1.9676  -2.4177  -0.1100
 PU7  H5N1  H  HNH2  0   0.372  -2.2375  -0.2868   5.9067
 PU7  H5N2  H  HNH2  0   0.381  -2.8021  -1.0610   4.4737
 PU7  H14   H  HCR6  0   0.221   1.8835   1.2024   5.0396
 PU7  H151  H  HCH2  0   0.231   1.7582  -1.5190  -0.2886
 PU7  H152  H  HCH2  0   0.260   2.6629  -0.7842   1.0197
 PU7  H161  H  HCH2  0   0.238   1.9731   1.4650   0.3246
 PU7  H162  H  HCH2  0   0.238   0.9112   0.8082  -0.9096
 PU7  H171  H  HCH2  0   0.213   2.8833  -0.2417  -2.0430
 PU7  H172  H  HCH2  0   0.213   3.9486   0.4907  -0.8608
 PU7  H181  H  HCH3  0   0.218   3.8665   1.8557  -2.9476
 PU7  H182  H  HCH3  0   0.215   2.1193   2.0245  -2.7823
 PU7  H183  H  HCH3  0   0.216   3.1913   2.7772  -1.6068
 PU7  H5    H  HCR6  0   0.262  -2.0455   1.7590  -2.7428

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
 PU7  C19  O20   single    1.408  0.020  1.408
 PU7  C19  H191  single    0.970  0.020  1.090
 PU7  C19  H192  single    0.970  0.020  1.090
 PU7  C19  H193  single    0.970  0.020  1.090
 PU7  C5   C6    aromatic  1.386  0.020  1.386
 PU7  C5   C4    aromatic  1.394  0.020  1.394
 PU7  C5   H5    single    0.930  0.020  1.080
 PU7  O20  C6    single    1.347  0.020  1.347
 PU7  C6   C1    aromatic  1.404  0.020  1.404
 PU7  C4   C3    aromatic  1.386  0.020  1.386
 PU7  C4   H4    single    0.930  0.020  1.080
 PU7  C3   O2    single    1.351  0.020  1.351
 PU7  C3   C2    aromatic  1.396  0.020  1.396
 PU7  O2   C8    single    1.409  0.020  1.409
 PU7  C8   H8C1  single    0.970  0.020  1.090
 PU7  C8   H8C2  single    0.970  0.020  1.090
 PU7  C8   H8C3  single    0.970  0.020  1.090
 PU7  C2   C1    aromatic  1.381  0.020  1.381
 PU7  C2   H2    single    0.930  0.020  1.080
 PU7  C1   C9    single    1.508  0.020  1.508
 PU7  C9   C10   single    1.495  0.020  1.495
 PU7  C9   H9C1  single    0.970  0.020  1.090
 PU7  C9   H9C2  single    0.970  0.020  1.090
 PU7  C10  N1    aromatic  1.302  0.020  1.302
 PU7  C10  N2    aromatic  1.377  0.020  1.377
 PU7  N1   C11   aromatic  1.368  0.020  1.368
 PU7  C11  C13   aromatic  1.402  0.020  1.402
 PU7  C11  C12   aromatic  1.385  0.020  1.385
 PU7  C13  N5    single    1.345  0.020  1.345
 PU7  C13  N3    aromatic  1.332  0.020  1.332
 PU7  N5   H5N1  single    0.890  0.020  1.040
 PU7  N5   H5N2  single    0.890  0.020  1.040
 PU7  C12  N4    aromatic  1.329  0.020  1.329
 PU7  C12  N2    aromatic  1.364  0.020  1.364
 PU7  N4   C14   aromatic  1.321  0.020  1.321
 PU7  C14  N3    aromatic  1.331  0.020  1.331
 PU7  C14  H14   single    0.930  0.020  1.080
 PU7  N2   C15   single    1.449  0.020  1.449
 PU7  C15  C16   single    1.523  0.020  1.523
 PU7  C15  H151  single    0.970  0.020  1.090
 PU7  C15  H152  single    0.970  0.020  1.090
 PU7  C16  C17   single    1.523  0.020  1.523
 PU7  C16  H161  single    0.970  0.020  1.090
 PU7  C16  H162  single    0.970  0.020  1.090
 PU7  C17  C18   single    1.522  0.020  1.522
 PU7  C17  H171  single    0.970  0.020  1.090
 PU7  C17  H172  single    0.970  0.020  1.090
 PU7  C18  H181  single    0.970  0.020  1.090
 PU7  C18  H182  single    0.970  0.020  1.090
 PU7  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
 PU7  H193  C19  H192  108.61  3.000
 PU7  H193  C19  H191  108.52  3.000
 PU7  H192  C19  H191  108.64  3.000
 PU7  H193  C19  O20   112.37  3.000
 PU7  H192  C19  O20   112.04  3.000
 PU7  H191  C19  O20   106.53  3.000
 PU7  H5    C5   C4    117.96  3.000
 PU7  H5    C5   C6    121.13  3.000
 PU7  C4    C5   C6    120.91  3.000
 PU7  C6    O20  C19   118.79  3.000
 PU7  C1    C6   O20   115.80  3.000
 PU7  C1    C6   C5    119.47  3.000
 PU7  O20   C6   C5    124.73  3.000
 PU7  H4    C4   C3    121.92  3.000
 PU7  H4    C4   C5    118.07  3.000
 PU7  C3    C4   C5    120.01  3.000
 PU7  C2    C3   O2    116.19  3.000
 PU7  C2    C3   C4    118.78  3.000
 PU7  O2    C3   C4    125.03  3.000
 PU7  C8    O2   C3    118.10  3.000
 PU7  H8C3  C8   H8C2  108.66  3.000
 PU7  H8C3  C8   H8C1  108.56  3.000
 PU7  H8C2  C8   H8C1  108.39  3.000
 PU7  H8C3  C8   O2    112.05  3.000
 PU7  H8C2  C8   O2    112.29  3.000
 PU7  H8C1  C8   O2    106.76  3.000
 PU7  H2    C2   C1    119.66  3.000
 PU7  H2    C2   C3    118.49  3.000
 PU7  C1    C2   C3    121.82  3.000
 PU7  C9    C1   C2    120.75  3.000
 PU7  C9    C1   C6    120.22  3.000
 PU7  C2    C1   C6    118.99  3.000
 PU7  H9C2  C9   H9C1  106.34  3.000
 PU7  H9C2  C9   C10   106.15  3.000
 PU7  H9C1  C9   C10   109.59  3.000
 PU7  H9C2  C9   C1    111.19  3.000
 PU7  H9C1  C9   C1    108.90  3.000
 PU7  C10   C9   C1    114.35  3.000
 PU7  N2    C10  N1    112.86  3.000
 PU7  N2    C10  C9    123.18  3.000
 PU7  N1    C10  C9    123.94  3.000
 PU7  C11   N1   C10   104.74  3.000
 PU7  C12   C11  C13   115.94  3.000
 PU7  C12   C11  N1    110.86  3.000
 PU7  C13   C11  N1    133.19  3.000
 PU7  N3    C13  N5    119.15  3.000
 PU7  N3    C13  C11   118.52  3.000
 PU7  N5    C13  C11   122.33  3.000
 PU7  H5N2  N5   H5N1  118.42  3.000
 PU7  H5N2  N5   C13   119.63  3.000
 PU7  H5N1  N5   C13   118.84  3.000
 PU7  N2    C12  N4    128.06  3.000
 PU7  N2    C12  C11   105.31  3.000
 PU7  N4    C12  C11   126.63  3.000
 PU7  C14   N4   C12   111.64  3.000
 PU7  H14   C14  N3    115.41  3.000
 PU7  H14   C14  N4    116.16  3.000
 PU7  N3    C14  N4    128.43  3.000
 PU7  C14   N3   C13   118.85  3.000
 PU7  C15   N2   C12   124.36  3.000
 PU7  C15   N2   C10   129.39  3.000
 PU7  C12   N2   C10   106.23  3.000
 PU7  H152  C15  H151  106.84  3.000
 PU7  H152  C15  C16   109.94  3.000
 PU7  H151  C15  C16   110.52  3.000
 PU7  H152  C15  N2    107.14  3.000
 PU7  H151  C15  N2    108.40  3.000
 PU7  C16   C15  N2    113.71  3.000
 PU7  H162  C16  H161  106.90  3.000
 PU7  H162  C16  C17   109.24  3.000
 PU7  H161  C16  C17   110.37  3.000
 PU7  H162  C16  C15   109.71  3.000
 PU7  H161  C16  C15   109.06  3.000
 PU7  C17   C16  C15   111.44  3.000
 PU7  H172  C17  H171  106.32  3.000
 PU7  H172  C17  C18   109.67  3.000
 PU7  H171  C17  C18   109.19  3.000
 PU7  H172  C17  C16   109.89  3.000
 PU7  H171  C17  C16   109.02  3.000
 PU7  C18   C17  C16   112.55  3.000
 PU7  H183  C18  H182  107.47  3.000
 PU7  H183  C18  H181  107.72  3.000
 PU7  H182  C18  H181  107.81  3.000
 PU7  H183  C18  C17   111.46  3.000
 PU7  H182  C18  C17   110.75  3.000
 PU7  H181  C18  C17   111.44  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
 PU7  CONST_01  C2    C1   C6   C5      0.00   0.0  0
 PU7  CONST_02  C2    C3   C4   C5      0.00   0.0  0
 PU7  CONST_03  C3    C4   C5   C6      0.00   0.0  0
 PU7  CONST_04  C3    C2   C1   C6      0.00   0.0  0
 PU7  CONST_05  C1    C6   C5   C4      0.00   0.0  0
 PU7  CONST_06  C1    C2   C3   C4      0.00   0.0  0
 PU7  CONST_07  C13   C11  N1   C10   180.00   0.0  0
 PU7  CONST_08  C12   C11  N1   C10     0.00   0.0  0
 PU7  CONST_09  C11   C12  N2   C10     0.00   0.0  0
 PU7  CONST_10  N4    C12  N2   C10   180.00   0.0  0
 PU7  CONST_11  C12   N2   C10  N1      0.00   0.0  0
 PU7  CONST_12  N3    C13  C11  N1    180.00   0.0  0
 PU7  CONST_13  N4    C12  C11  N1    180.00   0.0  0
 PU7  CONST_14  N2    C12  C11  N1      0.00   0.0  0
 PU7  CONST_15  N2    C10  N1   C11     0.00   0.0  0
 PU7  CONST_16  C14   N3   C13  C11     0.00   0.0  0
 PU7  CONST_17  C14   N4   C12  C11     0.00   0.0  0
 PU7  CONST_18  N4    C12  C11  C13     0.00   0.0  0
 PU7  CONST_19  N2    C12  C11  C13   180.00   0.0  0
 PU7  CONST_20  N4    C14  N3   C13     0.00   0.0  0
 PU7  CONST_21  N3    C13  C11  C12     0.00   0.0  0
 PU7  CONST_22  N3    C14  N4   C12     0.00   0.0  0
 PU7  CONST_23  N2    C12  N4   C14   180.00   0.0  0
 PU7  CONST_24  C9    C1   C6   C5    180.00   0.0  0
 PU7  CONST_25  O2    C3   C4   C5    180.00   0.0  0
 PU7  CONST_26  C4    C5   C6   O20   180.00   0.0  0
 PU7  CONST_27  C2    C1   C6   O20   180.00   0.0  0
 PU7  CONST_28  C9    C1   C2   C3    180.00   0.0  0
 PU7  CONST_29  C1    C2   C3   O2    180.00   0.0  0
 PU7  CONST_30  C11   N1   C10  C9    180.00   0.0  0
 PU7  CONST_31  C12   N2   C10  C9    180.00   0.0  0
 PU7  CONST_32  C15   N2   C10  N1    180.00   0.0  0
 PU7  CONST_33  N5    C13  C11  N1      0.00   0.0  0
 PU7  CONST_34  C15   N2   C12  C11   180.00   0.0  0
 PU7  CONST_35  C12   C11  C13  N5    180.00   0.0  0
 PU7  CONST_36  C14   N3   C13  N5    180.00   0.0  0
 PU7  CONST_37  C15   N2   C12  N4      0.00   0.0  0
 PU7  CONST_38  H4    C4   C5   C6    180.00   0.0  0
 PU7  CONST_39  H2    C2   C1   C6    180.00   0.0  0
 PU7  CONST_40  H5    C5   C4   C3    180.00   0.0  0
 PU7  CONST_41  H14   C14  N3   C13   180.00   0.0  0
 PU7  CONST_42  H5N1  N5   C13  C11   180.00   0.0  0
 PU7  CONST_43  H5N2  N5   C13  C11     0.00   0.0  0
 PU7  Var_01    C10   C9   C1   C6    -59.82  30.0  2
 PU7  Var_02    N1    C10  C9   C1    123.43  30.0  2
 PU7  Var_03    C5    C6   O20  C19    -9.15  30.0  2
 PU7  Var_04    C2    C3   O2   C8   -173.90  30.0  2
 PU7  Var_05    C16   C15  N2   C10    95.93  30.0  2
 PU7  Var_06    C17   C16  C15  N2   -174.19  30.0  3
 PU7  Var_07    H191  C19  O20  C6   -175.24  30.0  3
 PU7  Var_08    H8C1  C8   O2   C3    176.33  30.0  3
 PU7  Var_09    C18   C17  C16  C15   176.86  30.0  3
 PU7  Var_10    H181  C18  C17  C16  -179.20  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
 PU7  plan-1  C5    0.020
 PU7  plan-1  O20   0.020
 PU7  plan-1  C6    0.020
 PU7  plan-1  C4    0.020
 PU7  plan-1  C3    0.020
 PU7  plan-1  O2    0.020
 PU7  plan-1  C2    0.020
 PU7  plan-1  C1    0.020
 PU7  plan-1  C9    0.020
 PU7  plan-1  H4    0.020
 PU7  plan-1  H2    0.020
 PU7  plan-1  H5    0.020
 PU7  plan-2  C9    0.020
 PU7  plan-2  C10   0.020
 PU7  plan-2  N1    0.020
 PU7  plan-2  C11   0.020
 PU7  plan-2  C13   0.020
 PU7  plan-2  N5    0.020
 PU7  plan-2  C12   0.020
 PU7  plan-2  N4    0.020
 PU7  plan-2  C14   0.020
 PU7  plan-2  N3    0.020
 PU7  plan-2  N2    0.020
 PU7  plan-2  C15   0.020
 PU7  plan-2  H14   0.020
 PU7  plan-3  C13   0.020
 PU7  plan-3  N5    0.020
 PU7  plan-3  H5N1  0.020
 PU7  plan-3  H5N2  0.020

