# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 19:00:54 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 9-ethyl-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1cnc2c(N)ncnc12
#
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
 2EC  2EC  '9-ethyl-9H-purin-6-amine '  ligand  21  12  .  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_2EC
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
 2EC  N6    N  NH2   0  -0.818   3.0489   1.0168   0.3090
 2EC  C6    C  CR6   0   0.452   2.0086   0.1988   0.1346
 2EC  C5    C  CR56  0  -0.003   0.6900   0.6670  -0.0122
 2EC  N7    N  N     0  -0.455   0.1433   1.9228  -0.0338
 2EC  C4    C  CR56  0   0.481  -0.2905  -0.3005  -0.1795
 2EC  N9    N  NR5   0  -0.488  -1.4574   0.3893  -0.3090
 2EC  C8    C  CR15  0   0.105  -1.1298   1.7089  -0.2078
 2EC  C9M   C  CH2   0  -0.315  -2.7879  -0.1732  -0.4540
 2EC  N3    N  N     0  -0.456  -0.1030  -1.6200  -0.2112
 2EC  C50   C  CH3   0  -0.664  -3.3364  -0.7058   0.8578
 2EC  C2    C  CR16  0   0.036   1.1709  -1.9355  -0.0623
 2EC  N1    N  N     0  -0.476   2.2123  -1.1227   0.1050
 2EC  H61N  H  HNH2  0   0.410   2.9329   2.0143   0.2807
 2EC  H62N  H  HNH2  0   0.402   3.9830   0.6475   0.3529
 2EC  H8    H  HCR5  0   0.291  -1.8874   2.4759  -0.2770
 2EC  H9M1  H  HCH2  0   0.267  -3.4288   0.6117  -0.8534
 2EC  H9M2  H  HCH2  0   0.265  -2.7409  -0.9636  -1.2023
 2EC  H501  H  HCH3  0   0.238  -2.7157  -1.5131   1.2453
 2EC  H502  H  HCH3  0   0.236  -3.3929   0.0805   1.6103
 2EC  H503  H  HCH3  0   0.243  -4.3407  -1.0992   0.7034
 2EC  H2    H  HCR6  0   0.249   1.4062  -2.9945  -0.0774

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
 2EC  N6   C6    single    1.335  0.020  1.335
 2EC  C6   C5    aromatic  1.407  0.020  1.407
 2EC  C6   N1    aromatic  1.337  0.020  1.337
 2EC  C5   N7    aromatic  1.370  0.020  1.370
 2EC  C5   C4    aromatic  1.388  0.020  1.388
 2EC  N7   C8    aromatic  1.303  0.020  1.303
 2EC  C4   N9    aromatic  1.362  0.020  1.362
 2EC  C4   N3    aromatic  1.333  0.020  1.333
 2EC  N9   C8    aromatic  1.363  0.020  1.363
 2EC  N9   C9M   single    1.452  0.020  1.452
 2EC  C9M  C50   single    1.518  0.020  1.518
 2EC  N3   C2    aromatic  1.321  0.020  1.321
 2EC  C2   N1    aromatic  1.332  0.020  1.332
 2EC  N6   H61N  single    0.860  0.020  1.020
 2EC  N6   H62N  single    0.860  0.020  1.020
 2EC  C8   H8    single    0.930  0.020  1.080
 2EC  C9M  H9M1  single    0.970  0.020  1.090
 2EC  C9M  H9M2  single    0.970  0.020  1.090
 2EC  C50  H501  single    0.970  0.020  1.090
 2EC  C50  H502  single    0.970  0.020  1.090
 2EC  C50  H503  single    0.970  0.020  1.090
 2EC  C2   H2    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
 2EC  H62N  N6   H61N  118.25  3.000
 2EC  H62N  N6   C6    120.31  3.000
 2EC  H61N  N6   C6    120.98  3.000
 2EC  N1    C6   C5    117.99  3.000
 2EC  N1    C6   N6    119.32  3.000
 2EC  C5    C6   N6    122.69  3.000
 2EC  C4    C5   N7    110.81  3.000
 2EC  C4    C5   C6    116.28  3.000
 2EC  N7    C5   C6    132.91  3.000
 2EC  C8    N7   C5    103.98  3.000
 2EC  N3    C4   N9    128.29  3.000
 2EC  N3    C4   C5    126.41  3.000
 2EC  N9    C4   C5    105.30  3.000
 2EC  C9M   N9   C8    127.06  3.000
 2EC  C9M   N9   C4    126.77  3.000
 2EC  C8    N9   C4    106.10  3.000
 2EC  H8    C8   N9    120.92  3.000
 2EC  H8    C8   N7    125.27  3.000
 2EC  N9    C8   N7    113.81  3.000
 2EC  H9M2  C9M  H9M1  107.24  3.000
 2EC  H9M2  C9M  C50   110.77  3.000
 2EC  H9M1  C9M  C50   110.92  3.000
 2EC  H9M2  C9M  N9    108.07  3.000
 2EC  H9M1  C9M  N9    107.26  3.000
 2EC  C50   C9M  N9    112.37  3.000
 2EC  C2    N3   C4    111.68  3.000
 2EC  H503  C50  H502  108.09  3.000
 2EC  H503  C50  H501  107.94  3.000
 2EC  H502  C50  H501  108.58  3.000
 2EC  H503  C50  C9M   109.70  3.000
 2EC  H502  C50  C9M   111.24  3.000
 2EC  H501  C50  C9M   111.19  3.000
 2EC  H2    C2   N1    115.34  3.000
 2EC  H2    C2   N3    116.15  3.000
 2EC  N1    C2   N3    128.51  3.000
 2EC  C2    N1   C6    119.13  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
 2EC  CONST_01  C8    N7   C5   C6   180.00   0.0  0
 2EC  CONST_02  N9    C4   C5   C6   180.00   0.0  0
 2EC  CONST_03  N3    C4   C5   C6     0.00   0.0  0
 2EC  CONST_04  N3    C2   N1   C6     0.00   0.0  0
 2EC  CONST_05  C2    N1   C6   C5     0.00   0.0  0
 2EC  CONST_06  N9    C8   N7   C5     0.00   0.0  0
 2EC  CONST_07  C8    N9   C4   C5     0.00   0.0  0
 2EC  CONST_08  C2    N3   C4   C5     0.00   0.0  0
 2EC  CONST_09  N1    C6   C5   N7   180.00   0.0  0
 2EC  CONST_10  N9    C4   C5   N7     0.00   0.0  0
 2EC  CONST_11  N3    C4   C5   N7   180.00   0.0  0
 2EC  CONST_12  C4    N9   C8   N7     0.00   0.0  0
 2EC  CONST_13  N1    C6   C5   C4     0.00   0.0  0
 2EC  CONST_14  C8    N7   C5   C4     0.00   0.0  0
 2EC  CONST_15  N1    C2   N3   C4     0.00   0.0  0
 2EC  CONST_16  C2    N3   C4   N9   180.00   0.0  0
 2EC  CONST_17  N3    C4   N9   C8   180.00   0.0  0
 2EC  CONST_18  N7    C5   C6   N6     0.00   0.0  0
 2EC  CONST_19  C4    C5   C6   N6   180.00   0.0  0
 2EC  CONST_20  C2    N1   C6   N6   180.00   0.0  0
 2EC  CONST_21  C9M   N9   C4   C5   180.00   0.0  0
 2EC  CONST_22  C9M   N9   C8   N7   180.00   0.0  0
 2EC  CONST_23  N3    C4   N9   C9M    0.00   0.0  0
 2EC  CONST_24  H2    C2   N1   C6   180.00   0.0  0
 2EC  CONST_25  H8    C8   N7   C5   180.00   0.0  0
 2EC  CONST_26  H61N  N6   C6   C5     0.00   0.0  0
 2EC  CONST_27  H62N  N6   C6   C5   180.00   0.0  0
 2EC  Var_01    C50   C9M  N9   C4    76.08  30.0  2
 2EC  Var_02    H501  C50  C9M  N9   -61.76  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
 2EC  plan-1  N6    0.020
 2EC  plan-1  C6    0.020
 2EC  plan-1  C5    0.020
 2EC  plan-1  N7    0.020
 2EC  plan-1  C4    0.020
 2EC  plan-1  N9    0.020
 2EC  plan-1  C8    0.020
 2EC  plan-1  C9M   0.020
 2EC  plan-1  N3    0.020
 2EC  plan-1  C2    0.020
 2EC  plan-1  N1    0.020
 2EC  plan-1  H8    0.020
 2EC  plan-1  H2    0.020
 2EC  plan-2  N6    0.020
 2EC  plan-2  C6    0.020
 2EC  plan-2  H61N  0.020
 2EC  plan-2  H62N  0.020

