# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 13:33:56 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 4-(cyclohexylmethoxy)-1H-imidazo[4,5-c]pyridin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc2[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
 207  207  4-(cyclohexylmethoxy)-1H-imidazo[4,5-c]pyridin-6-amine  ligand  36  18  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_207
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
 207  N1    N  N     0  -0.523   1.5502  -0.0298  -1.2985
 207  C2    C  CR6   0   0.435   1.9704   0.1326  -2.5697
 207  C3    C  CR16  0  -0.471   1.1101   0.1916  -3.6604
 207  C4    C  CR56  0   0.438  -0.2403   0.0604  -3.3465
 207  C5    C  CR56  0  -0.045  -0.6963  -0.1133  -2.0372
 207  C6    C  CR6   0   0.467   0.2733  -0.1487  -1.0277
 207  O6    O  O2    0  -0.469  -0.1407  -0.3043   0.2253
 207  C9    C  CH2   0  -0.137   0.8218  -0.2781   1.2767
 207  N7    N  N     0  -0.440  -2.0698  -0.2079  -2.0038
 207  C8    C  CR15  0   0.085  -2.4290  -0.0966  -3.2458
 207  N9    N  NR15  0  -0.671  -1.3754   0.0672  -4.0978
 207  N2    N  NH2   0  -0.836   3.3321   0.1885  -2.7312
 207  C10   C  CH1   0  -0.282   0.0920  -0.4287   2.5980
 207  C11   C  CH2   0  -0.415  -0.9293   0.6842   2.8369
 207  C12   C  CH2   0  -0.433  -1.6043   0.5411   4.1977
 207  C13   C  CH2   0  -0.430  -0.5799   0.5036   5.3257
 207  C14   C  CH2   0  -0.430   0.4425  -0.6049   5.0982
 207  C15   C  CH2   0  -0.423   1.1145  -0.4676   3.7355
 207  H3    H  HCR6  0   0.268   1.4721   0.3285  -4.6701
 207  H9C1  H  HCH2  0   0.229   1.5461  -1.0876   1.1431
 207  H9C2  H  HCH2  0   0.214   1.3778   0.6656   1.2531
 207  H8    H  HCR5  0   0.283  -3.4443  -0.1243  -3.6113
 207  H9    H  HNR5  0   0.421  -1.4377   0.1683  -5.0979
 207  H2N1  H  HNH2  0   0.377   3.8487   0.4741  -1.9151
 207  H2N2  H  HNH2  0   0.384   3.6658   0.6176  -3.5788
 207  H10   H  HCH1  0   0.222  -0.4397  -1.3898   2.5924
 207  H111  H  HCH2  0   0.205  -0.4182   1.6539   2.7879
 207  H112  H  HCH2  0   0.233  -1.6837   0.6879   2.0477
 207  H121  H  HCH2  0   0.209  -2.1975  -0.3801   4.2127
 207  H122  H  HCH2  0   0.226  -2.3086   1.3627   4.3501
 207  H131  H  HCH2  0   0.226  -1.0774   0.3712   6.2896
 207  H132  H  HCH2  0   0.208  -0.0609   1.4675   5.3714
 207  H141  H  HCH2  0   0.210  -0.0565  -1.5785   5.1569
 207  H142  H  HCH2  0   0.227   1.1975  -0.5948   5.8878
 207  H151  H  HCH2  0   0.229   1.8152  -1.2930   3.5799
 207  H152  H  HCH2  0   0.211   1.7106   0.4526   3.7165

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
 207  N1   C2    aromatic  1.349  0.020  1.349
 207  N1   C6    aromatic  1.311  0.020  1.311
 207  C2   C3    aromatic  1.390  0.020  1.390
 207  C2   N2    single    1.372  0.020  1.372
 207  C3   C4    aromatic  1.393  0.020  1.393
 207  C3   H3    single    0.930  0.020  1.080
 207  C4   C5    aromatic  1.397  0.020  1.397
 207  C4   N9    aromatic  1.361  0.020  1.361
 207  C5   C6    aromatic  1.400  0.020  1.400
 207  C5   N7    aromatic  1.377  0.020  1.377
 207  C6   O6    single    1.329  0.020  1.329
 207  O6   C9    single    1.426  0.020  1.426
 207  C9   C10   single    1.517  0.020  1.517
 207  C9   H9C1  single    0.970  0.020  1.090
 207  C9   H9C2  single    0.970  0.020  1.090
 207  N7   C8    aromatic  1.298  0.020  1.298
 207  C8   N9    aromatic  1.365  0.020  1.365
 207  C8   H8    single    0.930  0.020  1.080
 207  N9   H9    single    0.860  0.020  1.020
 207  N2   H2N1  single    0.890  0.020  1.040
 207  N2   H2N2  single    0.890  0.020  1.040
 207  C10  C11   single    1.529  0.020  1.529
 207  C10  C15   single    1.530  0.020  1.530
 207  C10  H10   single    0.970  0.020  1.090
 207  C11  C12   single    1.526  0.020  1.526
 207  C11  H111  single    0.970  0.020  1.090
 207  C11  H112  single    0.970  0.020  1.090
 207  C12  C13   single    1.524  0.020  1.524
 207  C12  H121  single    0.970  0.020  1.090
 207  C12  H122  single    0.970  0.020  1.090
 207  C13  C14   single    1.525  0.020  1.525
 207  C13  H131  single    0.970  0.020  1.090
 207  C13  H132  single    0.970  0.020  1.090
 207  C14  C15   single    1.526  0.020  1.526
 207  C14  H141  single    0.970  0.020  1.090
 207  C14  H142  single    0.970  0.020  1.090
 207  C15  H151  single    0.970  0.020  1.090
 207  C15  H152  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
 207  C6    N1   C2    120.61  3.000
 207  N2    C2   C3    121.32  3.000
 207  N2    C2   N1    115.15  3.000
 207  C3    C2   N1    123.49  3.000
 207  H3    C3   C4    123.16  3.000
 207  H3    C3   C2    122.06  3.000
 207  C4    C3   C2    114.78  3.000
 207  N9    C4   C5    104.22  3.000
 207  N9    C4   C3    133.14  3.000
 207  C5    C4   C3    122.64  3.000
 207  N7    C5   C6    132.18  3.000
 207  N7    C5   C4    110.90  3.000
 207  C6    C5   C4    116.92  3.000
 207  O6    C6   C5    117.84  3.000
 207  O6    C6   N1    120.60  3.000
 207  C5    C6   N1    121.56  3.000
 207  C9    O6   C6    118.88  3.000
 207  H9C2  C9   H9C1  107.37  3.000
 207  H9C2  C9   C10   110.39  3.000
 207  H9C1  C9   C10   110.57  3.000
 207  H9C2  C9   O6    110.03  3.000
 207  H9C1  C9   O6    110.07  3.000
 207  C10   C9   O6    108.41  3.000
 207  C8    N7   C5    104.30  3.000
 207  H8    C8   N9    121.18  3.000
 207  H8    C8   N7    125.61  3.000
 207  N9    C8   N7    113.21  3.000
 207  H9    N9   C8    125.75  3.000
 207  H9    N9   C4    126.88  3.000
 207  C8    N9   C4    107.37  3.000
 207  H2N2  N2   H2N1  113.03  3.000
 207  H2N2  N2   C2    116.44  3.000
 207  H2N1  N2   C2    115.15  3.000
 207  H10   C10  C15   107.76  3.000
 207  H10   C10  C11   108.32  3.000
 207  C15   C10  C11   110.41  3.000
 207  H10   C10  C9    108.38  3.000
 207  C15   C10  C9    109.18  3.000
 207  C11   C10  C9    112.65  3.000
 207  H112  C11  H111  106.65  3.000
 207  H112  C11  C12   109.83  3.000
 207  H111  C11  C12   109.19  3.000
 207  H112  C11  C10   110.55  3.000
 207  H111  C11  C10   108.98  3.000
 207  C12   C11  C10   111.50  3.000
 207  H122  C12  H121  106.34  3.000
 207  H122  C12  C13   110.39  3.000
 207  H121  C12  C13   109.45  3.000
 207  H122  C12  C11   109.82  3.000
 207  H121  C12  C11   109.30  3.000
 207  C13   C12  C11   111.41  3.000
 207  H132  C13  H131  106.59  3.000
 207  H132  C13  C14   109.15  3.000
 207  H131  C13  C14   110.41  3.000
 207  H132  C13  C12   109.12  3.000
 207  H131  C13  C12   110.48  3.000
 207  C14   C13  C12   110.98  3.000
 207  H142  C14  H141  106.52  3.000
 207  H142  C14  C15   109.89  3.000
 207  H141  C14  C15   109.17  3.000
 207  H142  C14  C13   110.41  3.000
 207  H141  C14  C13   109.43  3.000
 207  C15   C14  C13   111.29  3.000
 207  H152  C15  H151  106.41  3.000
 207  H152  C15  C14   109.30  3.000
 207  H151  C15  C14   109.96  3.000
 207  H152  C15  C10   109.21  3.000
 207  H151  C15  C10   109.97  3.000
 207  C14   C15  C10   111.84  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
 207  CONST_01  C4   C3   C2   N1     0.00   0.0  0
 207  CONST_02  C4   C5   C6   N1     0.00   0.0  0
 207  CONST_03  N7   C5   C6   N1   180.00   0.0  0
 207  CONST_04  C5   C6   N1   C2     0.00   0.0  0
 207  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 207  CONST_06  N9   C4   C3   C2   180.00   0.0  0
 207  CONST_07  C6   N1   C2   C3     0.00   0.0  0
 207  CONST_08  C6   C5   C4   C3     0.00   0.0  0
 207  CONST_09  N7   C5   C4   C3   180.00   0.0  0
 207  CONST_10  C8   N9   C4   C3   180.00   0.0  0
 207  CONST_11  C8   N7   C5   C4     0.00   0.0  0
 207  CONST_12  N7   C8   N9   C4     0.00   0.0  0
 207  CONST_13  C8   N9   C4   C5     0.00   0.0  0
 207  CONST_14  N9   C8   N7   C5     0.00   0.0  0
 207  CONST_15  N9   C4   C5   C6   180.00   0.0  0
 207  CONST_16  C8   N7   C5   C6   180.00   0.0  0
 207  CONST_17  N9   C4   C5   N7     0.00   0.0  0
 207  CONST_18  O6   C6   N1   C2   180.00   0.0  0
 207  CONST_19  N2   C2   C3   C4   180.00   0.0  0
 207  CONST_20  O6   C6   C5   C4   180.00   0.0  0
 207  CONST_21  N2   C2   N1   C6   180.00   0.0  0
 207  CONST_22  N7   C5   C6   O6     0.00   0.0  0
 207  CONST_23  H3   C3   C2   N1   180.00   0.0  0
 207  CONST_24  H9   N9   C4   C3     0.00   0.0  0
 207  CONST_25  H8   C8   N9   C4   180.00   0.0  0
 207  Var_01    C13  C12  C11  C10   55.95  30.0  1
 207  Var_02    C13  C14  C15  C10  -55.43  30.0  1
 207  Var_03    C14  C13  C12  C11  -55.51  30.0  1
 207  Var_04    C15  C14  C13  C12   55.14  30.0  1
 207  Var_05    C10  C9   O6   C6   178.09  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
 207  chir_01  C10  C9  C11  C15  positiv

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
 207  plan-1  N1    0.020
 207  plan-1  C2    0.020
 207  plan-1  C3    0.020
 207  plan-1  C4    0.020
 207  plan-1  C5    0.020
 207  plan-1  C6    0.020
 207  plan-1  O6    0.020
 207  plan-1  N7    0.020
 207  plan-1  C8    0.020
 207  plan-1  N9    0.020
 207  plan-1  N2    0.020
 207  plan-1  H3    0.020
 207  plan-1  H8    0.020
 207  plan-1  H9    0.020
 207  plan-2  C2    0.020
 207  plan-2  N2    0.020
 207  plan-2  H2N1  0.020
 207  plan-2  H2N2  0.020

