# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 16:32:57 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 6-(cyclohexylmethoxy)-9H-purin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc2[nH]cnc2c(OCC3CCCCC3)n1
#
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
 CMG  CMG  6-(cyclohexylmethoxy)-9H-purin-2-amine  ligand  35  18  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CMG
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
 CMG  N1    N  N     0  -0.524   1.4907   0.0105  -1.2919
 CMG  C2    C  CR6   0   0.534   1.8558   0.1625  -2.5815
 CMG  N3    N  N     0  -0.493   1.0454   0.2070  -3.6337
 CMG  C4    C  CR56  0   0.481  -0.2321   0.0762  -3.2973
 CMG  C5    C  CR56  0  -0.047  -0.7453  -0.0926  -2.0143
 CMG  C6    C  CR6   0   0.516   0.2171  -0.1172  -0.9971
 CMG  O6    O  O2    0  -0.457  -0.1779  -0.2684   0.2510
 CMG  C9    C  CH2   0  -0.144   0.7992  -0.2514   1.2964
 CMG  N7    N  N     0  -0.439  -2.1161  -0.1884  -2.0421
 CMG  C8    C  CR15  0   0.092  -2.4168  -0.0805  -3.3009
 CMG  N9    N  NR15  0  -0.651  -1.3235   0.0804  -4.1051
 CMG  N2    N  NH2   0  -0.821   3.1867   0.2407  -2.8097
 CMG  C10   C  CH1   0  -0.284   0.0838  -0.4168   2.6228
 CMG  C11   C  CH2   0  -0.424   1.1218  -0.4750   3.7458
 CMG  C12   C  CH2   0  -0.431   0.4668  -0.6285   5.1149
 CMG  C13   C  CH2   0  -0.430  -0.5457   0.4825   5.3718
 CMG  C14   C  CH2   0  -0.433  -1.5848   0.5403   4.2580
 CMG  C15   C  CH2   0  -0.416  -0.9276   0.6987   2.8903
 CMG  H92   H  HCH2  0   0.237   1.5199  -1.0595   1.1430
 CMG  H91   H  HCH2  0   0.223   1.3511   0.6937   1.2720
 CMG  H8    H  HCR5  0   0.285  -3.4142  -0.1093  -3.7119
 CMG  H9    H  HNR5  0   0.422  -1.3321   0.1801  -5.1084
 CMG  H22   H  HNH2  0   0.393   3.7847   0.4552  -2.0306
 CMG  H21   H  HNH2  0   0.392   3.4919   0.5743  -3.7078
 CMG  H10   H  HCH1  0   0.225  -0.4523  -1.3751   2.6104
 CMG  H112  H  HCH2  0   0.231   1.8181  -1.2999   3.5697
 CMG  H111  H  HCH2  0   0.212   1.7193   0.4442   3.7317
 CMG  H122  H  HCH2  0   0.210  -0.0374  -1.5997   5.1664
 CMG  H121  H  HCH2  0   0.228   1.2324  -0.6344   5.8942
 CMG  H132  H  HCH2  0   0.227  -1.0313   0.3399   6.3402
 CMG  H131  H  HCH2  0   0.208  -0.0209   1.4429   5.4240
 CMG  H142  H  HCH2  0   0.210  -2.1809  -0.3789   4.2683
 CMG  H141  H  HCH2  0   0.227  -2.2839   1.3623   4.4300
 CMG  H152  H  HCH2  0   0.206  -0.4113   1.6658   2.8469
 CMG  H151  H  HCH2  0   0.234  -1.6938   0.7179   2.1126

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
 CMG  N1   C2    aromatic  1.349  0.020  1.349
 CMG  N1   C6    aromatic  1.313  0.020  1.313
 CMG  C2   N3    aromatic  1.329  0.020  1.329
 CMG  C2   N2    single    1.353  0.020  1.353
 CMG  N3   C4    aromatic  1.327  0.020  1.327
 CMG  C4   C5    aromatic  1.392  0.020  1.392
 CMG  C4   N9    aromatic  1.358  0.020  1.358
 CMG  C5   C6    aromatic  1.401  0.020  1.401
 CMG  C5   N7    aromatic  1.374  0.020  1.374
 CMG  C6   O6    single    1.318  0.020  1.318
 CMG  O6   C9    single    1.431  0.020  1.431
 CMG  C9   C10   single    1.516  0.020  1.516
 CMG  C9   H92   single    0.970  0.020  1.090
 CMG  C9   H91   single    0.970  0.020  1.090
 CMG  N7   C8    aromatic  1.299  0.020  1.299
 CMG  C8   N9    aromatic  1.367  0.020  1.367
 CMG  C8   H8    single    0.930  0.020  1.080
 CMG  N9   H9    single    0.860  0.020  1.020
 CMG  N2   H22   single    0.890  0.020  1.040
 CMG  N2   H21   single    0.890  0.020  1.040
 CMG  C10  C11   single    1.530  0.020  1.530
 CMG  C10  C15   single    1.529  0.020  1.529
 CMG  C10  H10   single    0.970  0.020  1.090
 CMG  C11  C12   single    1.526  0.020  1.526
 CMG  C11  H112  single    0.970  0.020  1.090
 CMG  C11  H111  single    0.970  0.020  1.090
 CMG  C12  C13   single    1.525  0.020  1.525
 CMG  C12  H122  single    0.970  0.020  1.090
 CMG  C12  H121  single    0.970  0.020  1.090
 CMG  C13  C14   single    1.524  0.020  1.524
 CMG  C13  H132  single    0.970  0.020  1.090
 CMG  C13  H131  single    0.970  0.020  1.090
 CMG  C14  C15   single    1.526  0.020  1.526
 CMG  C14  H142  single    0.970  0.020  1.090
 CMG  C14  H141  single    0.970  0.020  1.090
 CMG  C15  H152  single    0.970  0.020  1.090
 CMG  C15  H151  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
 CMG  C6    N1   C2    119.21  3.000
 CMG  N2    C2   N3    117.68  3.000
 CMG  N2    C2   N1    115.73  3.000
 CMG  N3    C2   N1    126.56  3.000
 CMG  C4    N3   C2    112.52  3.000
 CMG  N9    C4   C5    104.61  3.000
 CMG  N9    C4   N3    128.50  3.000
 CMG  C5    C4   N3    126.89  3.000
 CMG  N7    C5   C6    134.33  3.000
 CMG  N7    C5   C4    110.95  3.000
 CMG  C6    C5   C4    114.72  3.000
 CMG  O6    C6   C5    118.94  3.000
 CMG  O6    C6   N1    120.96  3.000
 CMG  C5    C6   N1    120.10  3.000
 CMG  C9    O6   C6    119.07  3.000
 CMG  H91   C9   H92   107.61  3.000
 CMG  H91   C9   C10   110.59  3.000
 CMG  H92   C9   C10   110.68  3.000
 CMG  H91   C9   O6    109.76  3.000
 CMG  H92   C9   O6    109.80  3.000
 CMG  C10   C9   O6    108.40  3.000
 CMG  C8    N7   C5    104.16  3.000
 CMG  H8    C8   N9    121.22  3.000
 CMG  H8    C8   N7    125.52  3.000
 CMG  N9    C8   N7    113.26  3.000
 CMG  H9    N9   C8    126.18  3.000
 CMG  H9    N9   C4    126.81  3.000
 CMG  C8    N9   C4    107.01  3.000
 CMG  H21   N2   H22   116.16  3.000
 CMG  H21   N2   C2    117.94  3.000
 CMG  H22   N2   C2    117.84  3.000
 CMG  H10   C10  C15   108.40  3.000
 CMG  H10   C10  C11   107.82  3.000
 CMG  C15   C10  C11   110.37  3.000
 CMG  H10   C10  C9    108.40  3.000
 CMG  C15   C10  C9    112.68  3.000
 CMG  C11   C10  C9    109.03  3.000
 CMG  H111  C11  H112  106.46  3.000
 CMG  H111  C11  C12   109.26  3.000
 CMG  H112  C11  C12   110.00  3.000
 CMG  H111  C11  C10   109.17  3.000
 CMG  H112  C11  C10   110.03  3.000
 CMG  C12   C11  C10   111.79  3.000
 CMG  H121  C12  H122  106.51  3.000
 CMG  H121  C12  C13   110.43  3.000
 CMG  H122  C12  C13   109.42  3.000
 CMG  H121  C12  C11   109.86  3.000
 CMG  H122  C12  C11   109.21  3.000
 CMG  C13   C12  C11   111.28  3.000
 CMG  H131  C13  H132  106.56  3.000
 CMG  H131  C13  C14   109.16  3.000
 CMG  H132  C13  C14   110.46  3.000
 CMG  H131  C13  C12   109.18  3.000
 CMG  H132  C13  C12   110.44  3.000
 CMG  C14   C13  C12   110.93  3.000
 CMG  H141  C14  H142  106.35  3.000
 CMG  H141  C14  C15   109.79  3.000
 CMG  H142  C14  C15   109.26  3.000
 CMG  H141  C14  C13   110.47  3.000
 CMG  H142  C14  C13   109.40  3.000
 CMG  C15   C14  C13   111.43  3.000
 CMG  H151  C15  H152  106.65  3.000
 CMG  H151  C15  C14   109.76  3.000
 CMG  H152  C15  C14   109.24  3.000
 CMG  H151  C15  C10   110.63  3.000
 CMG  H152  C15  C10   108.95  3.000
 CMG  C14   C15  C10   111.47  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
 CMG  CONST_01  C4   N3   C2   N1     0.00   0.0  0
 CMG  CONST_02  C4   C5   C6   N1     0.00   0.0  0
 CMG  CONST_03  N7   C5   C6   N1   180.00   0.0  0
 CMG  CONST_04  C5   C6   N1   C2     0.00   0.0  0
 CMG  CONST_05  C5   C4   N3   C2     0.00   0.0  0
 CMG  CONST_06  N9   C4   N3   C2   180.00   0.0  0
 CMG  CONST_07  C6   N1   C2   N3     0.00   0.0  0
 CMG  CONST_08  C6   C5   C4   N3     0.00   0.0  0
 CMG  CONST_09  N7   C5   C4   N3   180.00   0.0  0
 CMG  CONST_10  C8   N9   C4   N3   180.00   0.0  0
 CMG  CONST_11  C8   N7   C5   C4     0.00   0.0  0
 CMG  CONST_12  N7   C8   N9   C4     0.00   0.0  0
 CMG  CONST_13  C8   N9   C4   C5     0.00   0.0  0
 CMG  CONST_14  N9   C8   N7   C5     0.00   0.0  0
 CMG  CONST_15  N9   C4   C5   C6   180.00   0.0  0
 CMG  CONST_16  C8   N7   C5   C6   180.00   0.0  0
 CMG  CONST_17  N9   C4   C5   N7     0.00   0.0  0
 CMG  CONST_18  O6   C6   N1   C2   180.00   0.0  0
 CMG  CONST_19  N2   C2   N3   C4   180.00   0.0  0
 CMG  CONST_20  O6   C6   C5   C4   180.00   0.0  0
 CMG  CONST_21  N2   C2   N1   C6   180.00   0.0  0
 CMG  CONST_22  N7   C5   C6   O6     0.00   0.0  0
 CMG  CONST_23  H9   N9   C4   N3     0.00   0.0  0
 CMG  CONST_24  H8   C8   N9   C4   180.00   0.0  0
 CMG  CONST_26  H21  N2   C2   N1   180.00   0.0  0
 CMG  Var_01    C13  C12  C11  C10  -55.57  30.0  1
 CMG  Var_02    C13  C14  C15  C10   56.00  30.0  1
 CMG  Var_03    C14  C13  C12  C11   55.22  30.0  1
 CMG  Var_04    C15  C14  C13  C12  -55.55  30.0  1
 CMG  Var_05    C10  C9   O6   C6   178.90  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
 CMG  chir_01  C10  C9  C11  C15  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
 CMG  plan-1  N1   0.020
 CMG  plan-1  C2   0.020
 CMG  plan-1  N3   0.020
 CMG  plan-1  C4   0.020
 CMG  plan-1  C5   0.020
 CMG  plan-1  C6   0.020
 CMG  plan-1  O6   0.020
 CMG  plan-1  N7   0.020
 CMG  plan-1  C8   0.020
 CMG  plan-1  N9   0.020
 CMG  plan-1  N2   0.020
 CMG  plan-1  H8   0.020
 CMG  plan-1  H9   0.020
 CMG  plan-2  C2   0.020
 CMG  plan-2  N2   0.020
 CMG  plan-2  H22  0.020
 CMG  plan-2  H21  0.020

