# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 07:21:48 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: N-(3-methoxypropyl)-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCCNc1ncnc2[nH]cnc12
#
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
 2KU  2KU  N-(3-methoxypropyl)-9H-purin-6-amine  ligand  28  15  .  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_2KU
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
 2KU  C15   C  CH3   0  -0.397   6.4096   0.0067  -0.0287
 2KU  C13   C  CH2   0  -0.120   4.0893   0.2731  -0.0092
 2KU  C12   C  CH2   0  -0.519   2.7839  -0.4979   0.0127
 2KU  C11   C  CH2   0  -0.243   1.5970   0.4523   0.0076
 2KU  N1    N  N     0  -0.489  -0.9578   1.6016   0.0439
 2KU  C2    C  CR16  0   0.038  -2.1710   2.1528   0.0561
 2KU  N3    N  N     0  -0.449  -3.3473   1.5540   0.0522
 2KU  C4    C  CR56  0   0.460  -3.2248   0.2253   0.0339
 2KU  C5    C  CR56  0  -0.006  -2.0367  -0.4901   0.0204
 2KU  C6    C  CR6   0   0.502  -0.8497   0.2697   0.0261
 2KU  N10   N  NH1   0  -0.662   0.3593  -0.2958   0.0152
 2KU  N7    N  N     0  -0.448  -2.2758  -1.8392   0.0032
 2KU  C8    C  CR15  0   0.104  -3.5753  -1.9333   0.0060
 2KU  N9    N  NR15  0  -0.644  -4.1995  -0.7240   0.0240
 2KU  O12   O  O2    0  -0.486   5.1610  -0.6356   0.0001
 2KU  H151  H  HCH3  0   0.203   6.5572   0.6585   0.8412
 2KU  H152  H  HCH3  0   0.233   7.1850  -0.7584  -0.0205
 2KU  H153  H  HCH3  0   0.203   6.5368   0.6193  -0.9298
 2KU  H131  H  HCH2  0   0.198   4.1310   0.9128  -0.9034
 2KU  H132  H  HCH2  0   0.198   4.1430   0.9447   0.8606
 2KU  H121  H  HCH2  0   0.243   2.7330  -1.1553  -0.8602
 2KU  H122  H  HCH2  0   0.243   2.7461  -1.1308   0.9040
 2KU  H111  H  HCH2  0   0.235   1.6405   1.1099   0.8801
 2KU  H112  H  HCH2  0   0.234   1.6391   1.0986  -0.8741
 2KU  H10   H  HNH1  0   0.405   0.4037  -1.3017  -0.0103
 2KU  H9    H  HNR5  0   0.425  -5.1959  -0.5681   0.0311
 2KU  H8    H  HCR5  0   0.289  -4.1361  -2.8552  -0.0053
 2KU  H2    H  HCR6  0   0.249  -2.1873   3.2375   0.0709

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
 2KU  C15  O12   single    1.404  0.020  1.404
 2KU  C13  C12   single    1.516  0.020  1.516
 2KU  C13  O12   single    1.405  0.020  1.405
 2KU  C12  C11   single    1.520  0.020  1.520
 2KU  C11  N10   single    1.446  0.020  1.446
 2KU  N1   C2    aromatic  1.333  0.020  1.333
 2KU  N1   C6    aromatic  1.336  0.020  1.336
 2KU  C2   N3    aromatic  1.320  0.020  1.320
 2KU  N3   C4    aromatic  1.334  0.020  1.334
 2KU  C4   C5    aromatic  1.387  0.020  1.387
 2KU  C4   N9    aromatic  1.361  0.020  1.361
 2KU  C5   C6    aromatic  1.409  0.020  1.409
 2KU  C5   N7    aromatic  1.370  0.020  1.370
 2KU  C6   N10   single    1.335  0.020  1.335
 2KU  N7   C8    aromatic  1.303  0.020  1.303
 2KU  C8   N9    aromatic  1.361  0.020  1.361
 2KU  C15  H151  single    0.970  0.020  1.090
 2KU  C15  H152  single    0.970  0.020  1.090
 2KU  C15  H153  single    0.970  0.020  1.090
 2KU  C13  H131  single    0.970  0.020  1.090
 2KU  C13  H132  single    0.970  0.020  1.090
 2KU  C12  H121  single    0.970  0.020  1.090
 2KU  C12  H122  single    0.970  0.020  1.090
 2KU  C11  H111  single    0.970  0.020  1.090
 2KU  C11  H112  single    0.970  0.020  1.090
 2KU  N10  H10   single    0.860  0.020  1.020
 2KU  C2   H2    single    0.930  0.020  1.080
 2KU  N9   H9    single    0.860  0.020  1.020
 2KU  C8   H8    single    0.930  0.020  1.080

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
 2KU  H153  C15  H152  108.41  3.000
 2KU  H153  C15  H151  107.69  3.000
 2KU  H152  C15  H151  108.40  3.000
 2KU  H153  C15  O12   112.04  3.000
 2KU  H152  C15  O12   108.15  3.000
 2KU  H151  C15  O12   112.03  3.000
 2KU  H132  C13  H131  106.61  3.000
 2KU  H132  C13  O12   110.63  3.000
 2KU  H131  C13  O12   110.64  3.000
 2KU  H132  C13  C12   109.94  3.000
 2KU  H131  C13  C12   109.87  3.000
 2KU  O12   C13  C12   109.13  3.000
 2KU  H122  C12  H121  107.51  3.000
 2KU  H122  C12  C11   109.71  3.000
 2KU  H121  C12  C11   109.67  3.000
 2KU  H122  C12  C13   109.62  3.000
 2KU  H121  C12  C13   109.52  3.000
 2KU  C11   C12  C13   110.75  3.000
 2KU  H112  C11  H111  106.63  3.000
 2KU  H112  C11  N10   110.05  3.000
 2KU  H111  C11  N10   109.93  3.000
 2KU  H112  C11  C12   109.99  3.000
 2KU  H111  C11  C12   110.01  3.000
 2KU  N10   C11  C12   110.17  3.000
 2KU  C6    N1   C2    119.08  3.000
 2KU  H2    C2   N3    116.12  3.000
 2KU  H2    C2   N1    115.30  3.000
 2KU  N3    C2   N1    128.58  3.000
 2KU  C4    N3   C2    111.71  3.000
 2KU  N9    C4   C5    104.69  3.000
 2KU  N9    C4   N3    128.98  3.000
 2KU  C5    C4   N3    126.32  3.000
 2KU  N7    C5   C6    132.67  3.000
 2KU  N7    C5   C4    111.01  3.000
 2KU  C6    C5   C4    116.32  3.000
 2KU  N10   C6   C5    122.31  3.000
 2KU  N10   C6   N1    119.71  3.000
 2KU  C5    C6   N1    117.98  3.000
 2KU  H10   N10  C6    117.60  3.000
 2KU  H10   N10  C11   118.60  3.000
 2KU  C6    N10  C11   123.79  3.000
 2KU  C8    N7   C5    104.19  3.000
 2KU  H8    C8   N9    121.39  3.000
 2KU  H8    C8   N7    125.45  3.000
 2KU  N9    C8   N7    113.16  3.000
 2KU  H9    N9   C8    126.20  3.000
 2KU  H9    N9   C4    126.86  3.000
 2KU  C8    N9   C4    106.95  3.000
 2KU  C13   O12  C15   112.47  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
 2KU  CONST_01  C4    N3   C2   N1     0.00   0.0  0
 2KU  CONST_02  C4    C5   C6   N1     0.00   0.0  0
 2KU  CONST_03  N7    C5   C6   N1   180.00   0.0  0
 2KU  CONST_04  C5    C6   N1   C2     0.00   0.0  0
 2KU  CONST_05  C5    C4   N3   C2     0.00   0.0  0
 2KU  CONST_06  N9    C4   N3   C2   180.00   0.0  0
 2KU  CONST_07  C6    N1   C2   N3     0.00   0.0  0
 2KU  CONST_08  C6    C5   C4   N3     0.00   0.0  0
 2KU  CONST_09  N7    C5   C4   N3   180.00   0.0  0
 2KU  CONST_10  C8    N9   C4   N3   180.00   0.0  0
 2KU  CONST_11  C8    N7   C5   C4     0.00   0.0  0
 2KU  CONST_12  N7    C8   N9   C4     0.00   0.0  0
 2KU  CONST_13  C8    N9   C4   C5     0.00   0.0  0
 2KU  CONST_14  N9    C8   N7   C5     0.00   0.0  0
 2KU  CONST_15  N9    C4   C5   C6   180.00   0.0  0
 2KU  CONST_16  C8    N7   C5   C6   180.00   0.0  0
 2KU  CONST_17  N9    C4   C5   N7     0.00   0.0  0
 2KU  CONST_18  N10   C6   N1   C2   180.00   0.0  0
 2KU  CONST_19  N10   C6   C5   C4   180.00   0.0  0
 2KU  CONST_20  N7    C5   C6   N10    0.00   0.0  0
 2KU  CONST_21  H9    N9   C4   N3     0.00   0.0  0
 2KU  CONST_22  H2    C2   N3   C4   180.00   0.0  0
 2KU  CONST_23  H8    C8   N9   C4   180.00   0.0  0
 2KU  CONST_24  N1    C6   N10  C11    0.00   0.0  0
 2KU  CONST_25  C5    C6   N10  C11  180.00   0.0  0
 2KU  CONST_26  H10   N10  C6   N1   180.00   0.0  0
 2KU  Var_01    C6    N10  C11  C12  179.33  30.0  3
 2KU  Var_02    C12   C13  O12  C15  179.58  30.0  1
 2KU  Var_03    N10   C11  C12  C13  179.44  30.0  3
 2KU  Var_04    O12   C13  C12  C11  179.83  30.0  1
 2KU  Var_05    H151  C15  O12  C13   60.65  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
 2KU  plan-1  N1   0.020
 2KU  plan-1  C2   0.020
 2KU  plan-1  N3   0.020
 2KU  plan-1  C4   0.020
 2KU  plan-1  C5   0.020
 2KU  plan-1  C6   0.020
 2KU  plan-1  N10  0.020
 2KU  plan-1  N7   0.020
 2KU  plan-1  C8   0.020
 2KU  plan-1  N9   0.020
 2KU  plan-1  H9   0.020
 2KU  plan-1  H8   0.020
 2KU  plan-1  H2   0.020
 2KU  plan-2  C11  0.020
 2KU  plan-2  C6   0.020
 2KU  plan-2  N10  0.020
 2KU  plan-2  H10  0.020

