# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 16:08:17 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 6-(cyclohexylmethoxy)-8-(1-methylethyl)-9H-purin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1[nH]c2nc(N)nc(OCC3CCCCC3)c2n1
#
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
 N69  N69  6-(cyclohexylmethoxy)-8-(1-methylethyl)-9H-purin-2-amine  ligand  44  21  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N69
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
 N69  N2    N  NH2   0  -0.829  -0.9724  -4.1881  -0.6505
 N69  C2    C  CR6   0   0.543  -1.1474  -2.8782  -0.4015
 N69  N1    N  N     0  -0.528  -0.0328  -2.1832  -0.0942
 N69  N3    N  N     0  -0.502  -2.3855  -2.3939  -0.4819
 N69  C4    C  CR56  0   0.483  -2.4397  -1.0958  -0.2173
 N69  N9    N  NR15  0  -0.692  -3.5267  -0.2809  -0.2101
 N69  C8    C  CR5   0   0.467  -3.0952   0.9824   0.1192
 N69  C17   C  CH1   0  -0.368  -4.0301   2.1442   0.1950
 N69  C19   C  CH3   0  -0.648  -4.5012   2.5571  -1.2014
 N69  C18   C  CH3   0  -0.654  -5.2143   1.8615   1.1200
 N69  C5    C  CR56  0  -0.051  -1.3759  -0.2632   0.1141
 N69  N7    N  N     0  -0.456  -1.8107   1.0262   0.3203
 N69  C6    C  CR6   0   0.502  -0.1295  -0.8965   0.1570
 N69  O6    O  O2    0  -0.460   0.9409  -0.1810   0.4474
 N69  C10   C  CH2   0  -0.143   2.2236  -0.8138   0.4461
 N69  C11   C  CH1   0  -0.282   3.2918   0.2572   0.5451
 N69  C12   C  CH2   0  -0.424   4.6610  -0.4166   0.6565
 N69  C13   C  CH2   0  -0.432   5.7908   0.6047   0.7294
 N69  C14   C  CH2   0  -0.429   5.7555   1.5651  -0.4541
 N69  C15   C  CH2   0  -0.433   4.3942   2.2416  -0.5694
 N69  C16   C  CH2   0  -0.416   3.2632   1.2206  -0.6419
 N69  H2N1  H  HNH2  0   0.397  -1.7552  -4.7717  -0.8825
 N69  H2N2  H  HNH2  0   0.398  -0.0571  -4.5966  -0.6058
 N69  H9    H  HNR5  0   0.415  -4.4742  -0.5633  -0.4080
 N69  H17   H  HCH1  0   0.261  -3.4476   2.9652   0.6184
 N69  H191  H  HCH3  0   0.240  -3.6587   2.7926  -1.8520
 N69  H192  H  HCH3  0   0.223  -5.0857   1.7681  -1.6778
 N69  H193  H  HCH3  0   0.240  -5.1333   3.4436  -1.1385
 N69  H181  H  HCH3  0   0.221  -5.8497   1.0629   0.7327
 N69  H182  H  HCH3  0   0.242  -4.8844   1.5780   2.1195
 N69  H183  H  HCH3  0   0.243  -5.8353   2.7529   1.2112
 N69  H101  H  HCH2  0   0.235   2.2900  -1.5063   1.2905
 N69  H102  H  HCH2  0   0.223   2.3522  -1.3971  -0.4699
 N69  H11   H  HCH1  0   0.224   3.1258   0.8314   1.4660
 N69  H121  H  HCH2  0   0.231   4.6872  -1.0664   1.5361
 N69  H122  H  HCH2  0   0.211   4.8135  -1.0672  -0.2129
 N69  H131  H  HCH2  0   0.211   5.7000   1.1761   1.6599
 N69  H132  H  HCH2  0   0.228   6.7540   0.0908   0.7750
 N69  H141  H  HCH2  0   0.226   6.5443   2.3150  -0.3548
 N69  H142  H  HCH2  0   0.208   5.9661   1.0147  -1.3775
 N69  H151  H  HCH2  0   0.209   4.2410   2.8925   0.2985
 N69  H152  H  HCH2  0   0.227   4.3652   2.8901  -1.4483
 N69  H161  H  HCH2  0   0.206   3.3548   0.6408  -1.5689
 N69  H162  H  HCH2  0   0.233   2.3018   1.7365  -0.6918

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
 N69  N2   C2    single    1.345  0.020  1.345
 N69  N2   H2N1  single    0.860  0.020  1.020
 N69  N2   H2N2  single    0.860  0.020  1.020
 N69  C2   N1    aromatic  1.349  0.020  1.349
 N69  C2   N3    aromatic  1.332  0.020  1.332
 N69  N1   C6    aromatic  1.315  0.020  1.315
 N69  N3   C4    aromatic  1.326  0.020  1.326
 N69  C4   N9    aromatic  1.359  0.020  1.359
 N69  C4   C5    aromatic  1.391  0.020  1.391
 N69  N9   C8    aromatic  1.375  0.020  1.375
 N69  N9   H9    single    0.860  0.020  1.020
 N69  C8   C17   single    1.493  0.020  1.493
 N69  C8   N7    aromatic  1.301  0.020  1.301
 N69  C17  C19   single    1.530  0.020  1.530
 N69  C17  C18   single    1.529  0.020  1.529
 N69  C17  H17   single    0.970  0.020  1.090
 N69  C19  H191  single    0.970  0.020  1.090
 N69  C19  H192  single    0.970  0.020  1.090
 N69  C19  H193  single    0.970  0.020  1.090
 N69  C18  H181  single    0.970  0.020  1.090
 N69  C18  H182  single    0.970  0.020  1.090
 N69  C18  H183  single    0.970  0.020  1.090
 N69  C5   N7    aromatic  1.376  0.020  1.376
 N69  C5   C6    aromatic  1.399  0.020  1.399
 N69  C6   O6    single    1.320  0.020  1.320
 N69  O6   C10   single    1.430  0.020  1.430
 N69  C10  C11   single    1.516  0.020  1.516
 N69  C10  H101  single    0.970  0.020  1.090
 N69  C10  H102  single    0.970  0.020  1.090
 N69  C11  C12   single    1.530  0.020  1.530
 N69  C11  C16   single    1.529  0.020  1.529
 N69  C11  H11   single    0.970  0.020  1.090
 N69  C12  C13   single    1.525  0.020  1.525
 N69  C12  H121  single    0.970  0.020  1.090
 N69  C12  H122  single    0.970  0.020  1.090
 N69  C13  C14   single    1.525  0.020  1.525
 N69  C13  H131  single    0.970  0.020  1.090
 N69  C13  H132  single    0.970  0.020  1.090
 N69  C14  C15   single    1.525  0.020  1.525
 N69  C14  H141  single    0.970  0.020  1.090
 N69  C14  H142  single    0.970  0.020  1.090
 N69  C15  C16   single    1.525  0.020  1.525
 N69  C15  H151  single    0.970  0.020  1.090
 N69  C15  H152  single    0.970  0.020  1.090
 N69  C16  H161  single    0.970  0.020  1.090
 N69  C16  H162  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
 N69  H2N2  N2   H2N1  119.02  3.000
 N69  H2N2  N2   C2    120.47  3.000
 N69  H2N1  N2   C2    120.51  3.000
 N69  N3    C2   N1    126.48  3.000
 N69  N3    C2   N2    117.64  3.000
 N69  N1    C2   N2    115.88  3.000
 N69  C6    N1   C2    119.15  3.000
 N69  C4    N3   C2    112.45  3.000
 N69  C5    C4   N9    104.57  3.000
 N69  C5    C4   N3    127.04  3.000
 N69  N9    C4   N3    128.39  3.000
 N69  H9    N9   C8    126.81  3.000
 N69  H9    N9   C4    125.65  3.000
 N69  C8    N9   C4    107.54  3.000
 N69  N7    C8   C17   125.75  3.000
 N69  N7    C8   N9    112.20  3.000
 N69  C17   C8   N9    122.04  3.000
 N69  H17   C17  C18   108.51  3.000
 N69  H17   C17  C19   108.37  3.000
 N69  C18   C17  C19   111.31  3.000
 N69  H17   C17  C8    105.70  3.000
 N69  C18   C17  C8    111.83  3.000
 N69  C19   C17  C8    110.88  3.000
 N69  H193  C19  H192  107.60  3.000
 N69  H193  C19  H191  107.86  3.000
 N69  H192  C19  H191  108.03  3.000
 N69  H193  C19  C17   110.19  3.000
 N69  H192  C19  C17   111.59  3.000
 N69  H191  C19  C17   111.40  3.000
 N69  H183  C18  H182  107.96  3.000
 N69  H183  C18  H181  107.24  3.000
 N69  H182  C18  H181  108.13  3.000
 N69  H183  C18  C17   109.92  3.000
 N69  H182  C18  C17   111.62  3.000
 N69  H181  C18  C17   111.80  3.000
 N69  C6    C5   N7    134.52  3.000
 N69  C6    C5   C4    114.69  3.000
 N69  N7    C5   C4    110.79  3.000
 N69  C5    N7   C8    104.91  3.000
 N69  O6    C6   C5    118.94  3.000
 N69  O6    C6   N1    120.87  3.000
 N69  C5    C6   N1    120.19  3.000
 N69  C10   O6   C6    119.16  3.000
 N69  H102  C10  H101  107.57  3.000
 N69  H102  C10  C11   110.41  3.000
 N69  H101  C10  C11   110.73  3.000
 N69  H102  C10  O6    110.01  3.000
 N69  H101  C10  O6    109.49  3.000
 N69  C11   C10  O6    108.62  3.000
 N69  H11   C11  C16   108.59  3.000
 N69  H11   C11  C12   107.73  3.000
 N69  C16   C11  C12   110.53  3.000
 N69  H11   C11  C10   108.53  3.000
 N69  C16   C11  C10   112.41  3.000
 N69  C12   C11  C10   108.92  3.000
 N69  H122  C12  H121  106.36  3.000
 N69  H122  C12  C13   109.41  3.000
 N69  H121  C12  C13   109.98  3.000
 N69  H122  C12  C11   109.15  3.000
 N69  H121  C12  C11   109.97  3.000
 N69  C13   C12  C11   111.82  3.000
 N69  H132  C13  H131  106.43  3.000
 N69  H132  C13  C14   110.43  3.000
 N69  H131  C13  C14   109.20  3.000
 N69  H132  C13  C12   109.88  3.000
 N69  H131  C13  C12   109.18  3.000
 N69  C14   C13  C12   111.57  3.000
 N69  H142  C14  H141  106.42  3.000
 N69  H142  C14  C15   109.32  3.000
 N69  H141  C14  C15   110.30  3.000
 N69  H142  C14  C13   109.47  3.000
 N69  H141  C14  C13   110.18  3.000
 N69  C15   C14  C13   111.03  3.000
 N69  H152  C15  H151  106.32  3.000
 N69  H152  C15  C16   109.84  3.000
 N69  H151  C15  C16   109.36  3.000
 N69  H152  C15  C14   110.36  3.000
 N69  H151  C15  C14   109.18  3.000
 N69  C16   C15  C14   111.63  3.000
 N69  H162  C16  H161  106.52  3.000
 N69  H162  C16  C15   109.80  3.000
 N69  H161  C16  C15   109.39  3.000
 N69  H162  C16  C11   110.46  3.000
 N69  H161  C16  C11   108.75  3.000
 N69  C15   C16  C11   111.78  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
 N69  CONST_01  C5    C6   N1   C2     0.00   0.0  0
 N69  CONST_02  N9    C4   N3   C2   180.00   0.0  0
 N69  CONST_03  C5    C4   N3   C2     0.00   0.0  0
 N69  CONST_04  C4    N3   C2   N1     0.00   0.0  0
 N69  CONST_05  C4    C5   C6   N1     0.00   0.0  0
 N69  CONST_06  N7    C5   C6   N1   180.00   0.0  0
 N69  CONST_07  C6    N1   C2   N3     0.00   0.0  0
 N69  CONST_08  C8    N9   C4   N3   180.00   0.0  0
 N69  CONST_09  N7    C5   C4   N3   180.00   0.0  0
 N69  CONST_10  C6    C5   C4   N3     0.00   0.0  0
 N69  CONST_11  N7    C8   N9   C4     0.00   0.0  0
 N69  CONST_12  C8    N7   C5   C4     0.00   0.0  0
 N69  CONST_13  N7    C5   C4   N9     0.00   0.0  0
 N69  CONST_14  C6    C5   C4   N9   180.00   0.0  0
 N69  CONST_15  C5    N7   C8   N9     0.00   0.0  0
 N69  CONST_16  C5    C4   N9   C8     0.00   0.0  0
 N69  CONST_17  C6    C5   N7   C8   180.00   0.0  0
 N69  CONST_18  C6    N1   C2   N2   180.00   0.0  0
 N69  CONST_19  C4    N3   C2   N2   180.00   0.0  0
 N69  CONST_20  O6    C6   N1   C2   180.00   0.0  0
 N69  CONST_21  C17   C8   N9   C4   180.00   0.0  0
 N69  CONST_22  O6    C6   C5   C4   180.00   0.0  0
 N69  CONST_23  C5    N7   C8   C17  180.00   0.0  0
 N69  CONST_24  O6    C6   C5   N7     0.00   0.0  0
 N69  CONST_25  H9    N9   C4   N3     0.00   0.0  0
 N69  CONST_26  H2N1  N2   C2   N1   180.00   0.0  0
 N69  CONST_27  H2N2  N2   C2   N1     0.00   0.0  0
 N69  Var_01    C14   C13  C12  C11  -55.32  30.0  1
 N69  Var_02    C14   C15  C16  C11   55.27  30.0  1
 N69  Var_03    C15   C14  C13  C12   54.83  30.0  1
 N69  Var_04    C16   C15  C14  C13  -54.82  30.0  1
 N69  Var_05    C19   C17  C8   N9   -71.12  30.0  2
 N69  Var_06    C11   C10  O6   C6   169.35  30.0  3
 N69  Var_07    H191  C19  C17  C8   -56.82  30.0  3
 N69  Var_08    H181  C18  C17  C8   -65.25  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
 N69  chir_01  C11  C10  C12  C16  negativ

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
 N69  plan-1  N2    0.020
 N69  plan-1  C2    0.020
 N69  plan-1  N1    0.020
 N69  plan-1  N3    0.020
 N69  plan-1  C4    0.020
 N69  plan-1  N9    0.020
 N69  plan-1  C8    0.020
 N69  plan-1  C17   0.020
 N69  plan-1  C5    0.020
 N69  plan-1  N7    0.020
 N69  plan-1  C6    0.020
 N69  plan-1  O6    0.020
 N69  plan-1  H9    0.020
 N69  plan-2  N2    0.020
 N69  plan-2  C2    0.020
 N69  plan-2  H2N1  0.020
 N69  plan-2  H2N2  0.020

