# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 23:10:20 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: N-cyclohexyl-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CCC(CC1)Nc2ncnc3[nH]cnc23
#
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
 36O  36O  N-cyclohexyl-9H-purin-6-amine  ligand  31  16  .  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_36O
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
 36O  C4   C  CR56  0   0.461  -3.0083  -0.4065  -0.0641
 36O  C5   C  CR56  0  -0.016  -1.9264   0.4556   0.0339
 36O  C7   C  CR6   0   0.508  -0.6512  -0.1093  -0.1733
 36O  C13  C  C     0  -0.447   2.7222   1.1996  -0.8073
 36O  C15  C  C     0  -0.431   4.6921   0.1586   0.3717
 36O  C17  C  C     0  -0.429   2.3463  -0.4231   1.0799
 36O  C1   C  CR15  0   0.102  -3.6360   1.6368   0.3988
 36O  N2   N  NR15  0  -0.645  -4.0958   0.3755   0.1747
 36O  N6   N  N     0  -0.448  -2.3389   1.7302   0.3234
 36O  N8   N  N     0  -0.488  -0.5862  -1.4181  -0.4398
 36O  C9   C  CR16  0   0.037  -1.7136  -2.1238  -0.5067
 36O  N10  N  N     0  -0.450  -2.9563  -1.7120  -0.3346
 36O  N11  N  NH1   0  -0.664   0.4617   0.6277  -0.1236
 36O  C12  C  CR16  0  -0.051   1.8108   0.1107  -0.2496
 36O  C14  C  C     0  -0.437   4.1550   0.6963  -0.9504
 36O  C16  C  C     0  -0.440   3.7790  -0.9267   0.9325
 36O  H2   H  H     0   0.218   2.7098   2.0635  -0.1311
 36O  H3   H  H     0   0.230   5.7048  -0.2293   0.2386
 36O  H4   H  H     0   0.211   4.7641   0.9790   1.0944
 36O  H5   H  H     0   0.213   2.3107   0.3800   1.8244
 36O  H6   H  H     0   0.236   1.6959  -1.2229   1.4426
 36O  H7   H  HCR5  0   0.289  -4.3106   2.4508   0.6156
 36O  H8   H  HNR5  0   0.425  -5.0614   0.0841   0.1826
 36O  H10  H  HCR6  0   0.248  -1.5870  -3.1782  -0.7304
 36O  H11  H  HNH1  0   0.396   0.3541   1.5942   0.1430
 36O  H12  H  HCR6  0   0.237   1.7789  -0.7152  -0.9658
 36O  H13  H  H     0   0.215   4.1861  -0.0975  -1.7043
 36O  H14  H  H     0   0.233   4.7917   1.5018  -1.3229
 36O  H15  H  H     0   0.214   3.7905  -1.7928   0.2615
 36O  H16  H  H     0   0.232   4.1513  -1.2773   1.8977
 36O  H1   H  H     0   0.241   2.3394   1.5428  -1.7716

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
 36O  C14  C13  single    1.525  0.020  1.525
 36O  C14  C15  single    1.525  0.020  1.525
 36O  C13  C12  single    1.526  0.020  1.526
 36O  C15  C16  single    1.525  0.020  1.525
 36O  C12  N11  single    1.450  0.020  1.450
 36O  C12  C17  single    1.530  0.020  1.530
 36O  N11  C7   single    1.336  0.020  1.336
 36O  C16  C17  single    1.526  0.020  1.526
 36O  N6   C1   aromatic  1.303  0.020  1.303
 36O  N6   C5   aromatic  1.371  0.020  1.371
 36O  C7   C5   aromatic  1.410  0.020  1.410
 36O  C7   N8   aromatic  1.337  0.020  1.337
 36O  C1   N2   aromatic  1.361  0.020  1.361
 36O  C5   C4   aromatic  1.387  0.020  1.387
 36O  N8   C9   aromatic  1.332  0.020  1.332
 36O  N2   C4   aromatic  1.361  0.020  1.361
 36O  C4   N10  aromatic  1.334  0.020  1.334
 36O  C9   N10  aromatic  1.320  0.020  1.320
 36O  C13  H1   single    0.970  0.020  1.090
 36O  C13  H2   single    0.970  0.020  1.090
 36O  C15  H3   single    0.970  0.020  1.090
 36O  C15  H4   single    0.970  0.020  1.090
 36O  C17  H5   single    0.970  0.020  1.090
 36O  C17  H6   single    0.970  0.020  1.090
 36O  C1   H7   single    0.930  0.020  1.080
 36O  N2   H8   single    0.860  0.020  1.020
 36O  C9   H10  single    0.930  0.020  1.080
 36O  N11  H11  single    0.860  0.020  1.020
 36O  C12  H12  single    0.970  0.020  1.090
 36O  C14  H13  single    0.970  0.020  1.090
 36O  C14  H14  single    0.970  0.020  1.090
 36O  C16  H15  single    0.970  0.020  1.090
 36O  C16  H16  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
 36O  N10  C4   N2   128.98  3.000
 36O  N10  C4   C5   126.31  3.000
 36O  N2   C4   C5   104.71  3.000
 36O  N6   C5   C7   132.52  3.000
 36O  C7   C5   C4   116.49  3.000
 36O  N6   C5   C4   110.99  3.000
 36O  N11  C7   N8   120.46  3.000
 36O  N8   C7   C5   117.73  3.000
 36O  N11  C7   C5   121.80  3.000
 36O  H2   C13  H1   107.02  3.000
 36O  H2   C13  C14  109.16  3.000
 36O  H1   C13  C14  110.48  3.000
 36O  H2   C13  C12  109.27  3.000
 36O  H1   C13  C12  109.72  3.000
 36O  C14  C13  C12  111.09  3.000
 36O  H4   C15  H3   106.58  3.000
 36O  H4   C15  C16  109.24  3.000
 36O  H3   C15  C16  110.31  3.000
 36O  H4   C15  C14  109.33  3.000
 36O  H3   C15  C14  110.24  3.000
 36O  C16  C15  C14  111.03  3.000
 36O  H6   C17  H5   106.95  3.000
 36O  H6   C17  C16  110.45  3.000
 36O  H5   C17  C16  109.76  3.000
 36O  H6   C17  C12  109.61  3.000
 36O  H5   C17  C12  108.87  3.000
 36O  C16  C17  C12  111.10  3.000
 36O  H7   C1   N6   125.46  3.000
 36O  H7   C1   N2   121.39  3.000
 36O  N6   C1   N2   113.16  3.000
 36O  H8   N2   C1   126.14  3.000
 36O  H8   N2   C4   126.91  3.000
 36O  C1   N2   C4   106.94  3.000
 36O  C1   N6   C5   104.20  3.000
 36O  C9   N8   C7   119.18  3.000
 36O  H10  C9   N10  116.08  3.000
 36O  H10  C9   N8   115.24  3.000
 36O  N10  C9   N8   128.68  3.000
 36O  C9   N10  C4   111.61  3.000
 36O  H11  N11  C12  117.65  3.000
 36O  H11  N11  C7   116.73  3.000
 36O  C12  N11  C7   125.11  3.000
 36O  H12  C12  N11  107.40  3.000
 36O  H12  C12  C17  108.41  3.000
 36O  N11  C12  C17  112.00  3.000
 36O  H12  C12  C13  108.48  3.000
 36O  C17  C12  C13  110.96  3.000
 36O  N11  C12  C13  109.45  3.000
 36O  H14  C14  H13  106.45  3.000
 36O  H14  C14  C15  110.51  3.000
 36O  H13  C14  C15  109.35  3.000
 36O  H14  C14  C13  109.64  3.000
 36O  H13  C14  C13  109.29  3.000
 36O  C15  C14  C13  111.46  3.000
 36O  H16  C16  H15  106.49  3.000
 36O  H16  C16  C17  109.92  3.000
 36O  H15  C16  C17  109.26  3.000
 36O  H16  C16  C15  110.44  3.000
 36O  H15  C16  C15  109.33  3.000
 36O  C17  C16  C15  111.28  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
 36O  CONST_01  C1   N6   C5   C4     0.00   0.0  0
 36O  CONST_02  N8   C7   C5   C4     0.00   0.0  0
 36O  CONST_03  N6   C1   N2   C4     0.00   0.0  0
 36O  CONST_04  N8   C9   N10  C4     0.00   0.0  0
 36O  CONST_05  N2   C1   N6   C5     0.00   0.0  0
 36O  CONST_06  C9   N8   C7   C5     0.00   0.0  0
 36O  CONST_07  C1   N2   C4   C5     0.00   0.0  0
 36O  CONST_08  C9   N10  C4   C5     0.00   0.0  0
 36O  CONST_09  C1   N6   C5   C7   180.00   0.0  0
 36O  CONST_10  N2   C4   C5   C7   180.00   0.0  0
 36O  CONST_11  N10  C4   C5   C7     0.00   0.0  0
 36O  CONST_12  N10  C9   N8   C7     0.00   0.0  0
 36O  CONST_13  N10  C4   N2   C1   180.00   0.0  0
 36O  CONST_14  N6   C5   C4   N2     0.00   0.0  0
 36O  CONST_15  C9   N10  C4   N2   180.00   0.0  0
 36O  CONST_16  N8   C7   C5   N6   180.00   0.0  0
 36O  CONST_17  N10  C4   C5   N6   180.00   0.0  0
 36O  CONST_18  N11  C7   C5   C4   180.00   0.0  0
 36O  CONST_19  N11  C7   C5   N6     0.00   0.0  0
 36O  CONST_20  N11  C7   N8   C9   180.00   0.0  0
 36O  CONST_21  C12  N11  C7   C5   180.00   0.0  0
 36O  CONST_22  C12  N11  C7   N8     0.00   0.0  0
 36O  CONST_23  H7   C1   N2   C4   180.00   0.0  0
 36O  CONST_24  H10  C9   N10  C4   180.00   0.0  0
 36O  CONST_25  H8   N2   C4   C5   180.00   0.0  0
 36O  CONST_26  H11  N11  C7   C5     0.00   0.0  0
 36O  Var_01    C16  C15  C14  C13   55.40  30.0  1
 36O  Var_02    C12  C13  C14  C15  -55.66  30.0  1
 36O  Var_03    C12  C17  C16  C15   55.77  30.0  1
 36O  Var_04    C14  C15  C16  C17  -55.43  30.0  1

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
 36O  chir_01  C12  C13  N11  C17  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
 36O  plan-1  C4   0.020
 36O  plan-1  C5   0.020
 36O  plan-1  C7   0.020
 36O  plan-1  C1   0.020
 36O  plan-1  N2   0.020
 36O  plan-1  N6   0.020
 36O  plan-1  N8   0.020
 36O  plan-1  C9   0.020
 36O  plan-1  N10  0.020
 36O  plan-1  N11  0.020
 36O  plan-1  H7   0.020
 36O  plan-1  H8   0.020
 36O  plan-1  H10  0.020
 36O  plan-2  C7   0.020
 36O  plan-2  N11  0.020
 36O  plan-2  C12  0.020
 36O  plan-2  H11  0.020

