# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 06:19:06 2022
#   Inital geometry file: a 73 line input string
#   Ligand name: N-benzyl-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(Nc1ncnc2[nH]cnc12)c3ccccc3
#
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
 EMU  EMU  N-benzyl-9H-purin-6-amine  ligand  28  17  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EMU
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
 EMU  N1    N  N     0  -0.472  -2.3820  2.5477  -1.3370
 EMU  C2    C  CR16  0   0.062  -1.1389  2.4079  -1.7936
 EMU  N3    N  N     0  -0.441  -0.0778  1.9420  -1.1613
 EMU  C4    C  CR56  0   0.477  -0.3681  1.5812   0.0892
 EMU  C5    C  CR56  0   0.000  -1.6110  1.6638   0.7009
 EMU  C6    C  CR6   0   0.532  -2.6599  2.1822  -0.0832
 EMU  C9    C  CH2   0  -0.391  -4.9824  2.9456  -0.3352
 EMU  N7    N  N     0  -0.411  -1.5534  1.2092   1.9927
 EMU  C8    C  CR15  0   0.112  -0.3083  0.8614   2.1534
 EMU  N9    N  NR15  0  -0.650   0.4521  1.0628   1.0425
 EMU  C10   C  CR6   0   0.146  -4.9205  4.4514  -0.2449
 EMU  C11   C  CR16  0  -0.277  -5.3053  5.1005   0.9262
 EMU  C12   C  CR16  0  -0.212  -5.2276  6.4823   1.0283
 EMU  C13   C  CR16  0  -0.236  -4.7647  7.2349  -0.0446
 EMU  C14   C  CR16  0  -0.210  -4.3832  6.5968  -1.2169
 EMU  C15   C  CR16  0  -0.263  -4.4589  5.2127  -1.3137
 EMU  N10   N  NH1   0  -0.640  -3.9088  2.2940   0.3850
 EMU  H2    H  HCR6  0   0.231  -0.9835  2.7219  -2.8205
 EMU  H9C1  H  HCH2  0   0.251  -5.9166  2.5810   0.0914
 EMU  H9C2  H  HCH2  0   0.260  -4.9566  2.6286  -1.3773
 EMU  H8    H  HCR5  0   0.251   0.1162  0.4535   3.0577
 EMU  H9    H  HNR5  0   0.384   1.4365  0.8635   0.9509
 EMU  H11   H  HCR6  0   0.211  -5.6778  4.5245   1.7659
 EMU  H12   H  HCR6  0   0.225  -5.5344  6.9726   1.9432
 EMU  H13   H  HCR6  0   0.226  -4.7060  8.3129   0.0327
 EMU  H14   H  HCR6  0   0.224  -4.0250  7.1757  -2.0587
 EMU  H15   H  HCR6  0   0.229  -4.1509  4.7175  -2.2256
 EMU  H10   H  HNH1  0   0.381  -4.0605  2.0688   1.3547

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
 EMU  N1   C2    aromatic  1.332  0.020  1.332
 EMU  N1   C6    aromatic  1.335  0.020  1.335
 EMU  C2   N3    aromatic  1.320  0.020  1.320
 EMU  C2   H2    single    0.930  0.020  1.080
 EMU  N3   C4    aromatic  1.334  0.020  1.334
 EMU  C4   C5    aromatic  1.388  0.020  1.388
 EMU  C4   N9    aromatic  1.360  0.020  1.360
 EMU  C5   C6    aromatic  1.408  0.020  1.408
 EMU  C5   N7    aromatic  1.371  0.020  1.371
 EMU  C6   N10   single    1.338  0.020  1.338
 EMU  C9   C10   single    1.510  0.020  1.510
 EMU  C9   N10   single    1.448  0.020  1.448
 EMU  C9   H9C1  single    0.970  0.020  1.090
 EMU  C9   H9C2  single    0.970  0.020  1.090
 EMU  N7   C8    aromatic  1.303  0.020  1.303
 EMU  C8   N9    aromatic  1.361  0.020  1.361
 EMU  C8   H8    single    0.930  0.020  1.080
 EMU  N9   H9    single    0.860  0.020  1.020
 EMU  C10  C11   aromatic  1.393  0.020  1.393
 EMU  C10  C15   aromatic  1.391  0.020  1.391
 EMU  C11  C12   aromatic  1.388  0.020  1.388
 EMU  C11  H11   single    0.930  0.020  1.080
 EMU  C12  C13   aromatic  1.390  0.020  1.390
 EMU  C12  H12   single    0.930  0.020  1.080
 EMU  C13  C14   aromatic  1.388  0.020  1.388
 EMU  C13  H13   single    0.930  0.020  1.080
 EMU  C14  C15   aromatic  1.390  0.020  1.390
 EMU  C14  H14   single    0.930  0.020  1.080
 EMU  C15  H15   single    0.930  0.020  1.080
 EMU  N10  H10   single    0.860  0.020  1.020

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
 EMU  C6    N1   C2    119.18  3.000
 EMU  H2    C2   N3    116.13  3.000
 EMU  H2    C2   N1    115.33  3.000
 EMU  N3    C2   N1    128.55  3.000
 EMU  C4    N3   C2    111.69  3.000
 EMU  N9    C4   C5    104.70  3.000
 EMU  N9    C4   N3    128.98  3.000
 EMU  C5    C4   N3    126.32  3.000
 EMU  N7    C5   C6    132.69  3.000
 EMU  N7    C5   C4    110.98  3.000
 EMU  C6    C5   C4    116.33  3.000
 EMU  N10   C6   C5    122.07  3.000
 EMU  N10   C6   N1    119.99  3.000
 EMU  C5    C6   N1    117.94  3.000
 EMU  H9C2  C9   H9C1  107.30  3.000
 EMU  H9C2  C9   N10   109.11  3.000
 EMU  H9C1  C9   N10   106.88  3.000
 EMU  H9C2  C9   C10   110.27  3.000
 EMU  H9C1  C9   C10   110.21  3.000
 EMU  N10   C9   C10   112.87  3.000
 EMU  C8    N7   C5    104.18  3.000
 EMU  H8    C8   N9    121.34  3.000
 EMU  H8    C8   N7    125.48  3.000
 EMU  N9    C8   N7    113.19  3.000
 EMU  H9    N9   C8    126.17  3.000
 EMU  H9    N9   C4    126.88  3.000
 EMU  C8    N9   C4    106.95  3.000
 EMU  C15   C10  C11   118.85  3.000
 EMU  C15   C10  C9    120.89  3.000
 EMU  C11   C10  C9    120.24  3.000
 EMU  H11   C11  C12   119.42  3.000
 EMU  H11   C11  C10   119.89  3.000
 EMU  C12   C11  C10   120.68  3.000
 EMU  H12   C12  C13   120.10  3.000
 EMU  H12   C12  C11   119.82  3.000
 EMU  C13   C12  C11   120.07  3.000
 EMU  H13   C13  C14   120.22  3.000
 EMU  H13   C13  C12   120.15  3.000
 EMU  C14   C13  C12   119.64  3.000
 EMU  H14   C14  C15   119.76  3.000
 EMU  H14   C14  C13   120.12  3.000
 EMU  C15   C14  C13   120.12  3.000
 EMU  H15   C15  C14   119.93  3.000
 EMU  H15   C15  C10   119.43  3.000
 EMU  C14   C15  C10   120.64  3.000
 EMU  H10   N10  C9    117.91  3.000
 EMU  H10   N10  C6    117.31  3.000
 EMU  C9    N10  C6    123.75  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
 EMU  CONST_01  C4   N3   C2   N1     0.00   0.0  0
 EMU  CONST_02  C4   C5   C6   N1     0.00   0.0  0
 EMU  CONST_03  N7   C5   C6   N1   180.00   0.0  0
 EMU  CONST_04  C5   C6   N1   C2     0.00   0.0  0
 EMU  CONST_05  C5   C4   N3   C2     0.00   0.0  0
 EMU  CONST_06  N9   C4   N3   C2   180.00   0.0  0
 EMU  CONST_07  C6   N1   C2   N3     0.00   0.0  0
 EMU  CONST_08  C6   C5   C4   N3     0.00   0.0  0
 EMU  CONST_09  N7   C5   C4   N3   180.00   0.0  0
 EMU  CONST_10  C8   N9   C4   N3   180.00   0.0  0
 EMU  CONST_11  C8   N7   C5   C4     0.00   0.0  0
 EMU  CONST_12  N7   C8   N9   C4     0.00   0.0  0
 EMU  CONST_13  C8   N9   C4   C5     0.00   0.0  0
 EMU  CONST_14  N9   C8   N7   C5     0.00   0.0  0
 EMU  CONST_15  N9   C4   C5   C6   180.00   0.0  0
 EMU  CONST_16  C8   N7   C5   C6   180.00   0.0  0
 EMU  CONST_17  N9   C4   C5   N7     0.00   0.0  0
 EMU  CONST_18  C13  C12  C11  C10    0.00   0.0  0
 EMU  CONST_19  C13  C14  C15  C10    0.00   0.0  0
 EMU  CONST_20  C14  C15  C10  C11    0.00   0.0  0
 EMU  CONST_21  C14  C13  C12  C11    0.00   0.0  0
 EMU  CONST_22  C15  C10  C11  C12    0.00   0.0  0
 EMU  CONST_23  C15  C14  C13  C12    0.00   0.0  0
 EMU  CONST_24  N10  C6   N1   C2   180.00   0.0  0
 EMU  CONST_25  N10  C6   C5   C4   180.00   0.0  0
 EMU  CONST_26  C12  C11  C10  C9   180.00   0.0  0
 EMU  CONST_27  C14  C15  C10  C9   180.00   0.0  0
 EMU  CONST_28  N10  C6   C5   N7     0.00   0.0  0
 EMU  CONST_29  H9   N9   C4   N3     0.00   0.0  0
 EMU  CONST_30  H2   C2   N3   C4   180.00   0.0  0
 EMU  CONST_31  H8   C8   N9   C4   180.00   0.0  0
 EMU  CONST_32  H12  C12  C11  C10  180.00   0.0  0
 EMU  CONST_33  H14  C14  C15  C10  180.00   0.0  0
 EMU  CONST_34  H15  C15  C10  C11  180.00   0.0  0
 EMU  CONST_35  H13  C13  C12  C11  180.00   0.0  0
 EMU  CONST_36  H11  C11  C12  C13  180.00   0.0  0
 EMU  CONST_37  C9   N10  C6   N1     0.00   0.0  0
 EMU  CONST_38  C9   N10  C6   C5   180.00   0.0  0
 EMU  CONST_39  H10  N10  C6   N1   180.00   0.0  0
 EMU  Var_01    C10  C9   N10  C6   -78.71  30.0  2
 EMU  Var_02    N10  C9   C10  C11  -75.49  30.0  2

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
 EMU  plan-1  C9   0.020
 EMU  plan-1  C10  0.020
 EMU  plan-1  C11  0.020
 EMU  plan-1  C12  0.020
 EMU  plan-1  C13  0.020
 EMU  plan-1  C14  0.020
 EMU  plan-1  C15  0.020
 EMU  plan-1  H11  0.020
 EMU  plan-1  H12  0.020
 EMU  plan-1  H13  0.020
 EMU  plan-1  H14  0.020
 EMU  plan-1  H15  0.020
 EMU  plan-2  N1   0.020
 EMU  plan-2  C2   0.020
 EMU  plan-2  N3   0.020
 EMU  plan-2  C4   0.020
 EMU  plan-2  C5   0.020
 EMU  plan-2  C6   0.020
 EMU  plan-2  N7   0.020
 EMU  plan-2  C8   0.020
 EMU  plan-2  N9   0.020
 EMU  plan-2  N10  0.020
 EMU  plan-2  H2   0.020
 EMU  plan-2  H8   0.020
 EMU  plan-2  H9   0.020
 EMU  plan-3  C6   0.020
 EMU  plan-3  C9   0.020
 EMU  plan-3  N10  0.020
 EMU  plan-3  H10  0.020

