# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 13:18:30 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: {[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl](hexyl)amino}methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCN(CO)Cc1c[nH]c2c(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
 4EZ  4EZ  {[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl](hexyl)amino}methanol  ligand  43  20  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_4EZ
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
 4EZ  C1'  C  CH2   0  -0.013   0.6183   2.0409  -0.6752
 4EZ  N1'  N  NT    0  -0.417   0.7870   1.0932   0.3803
 4EZ  C11  C  CH2   0  -0.271   2.1427   0.9581   0.8786
 4EZ  C12  C  CH2   0  -0.425   3.0752   0.2719  -0.1101
 4EZ  C13  C  CH2   0  -0.416   4.4710   0.0718   0.4673
 4EZ  C15  C  CH2   0  -0.418   6.7936  -0.9048   0.1307
 4EZ  C16  C  CH3   0  -0.663   7.7224  -1.6798  -0.7929
 4EZ  C10  C  CH2   0  -0.371  -0.2187   1.1804   1.4266
 4EZ  C9   C  CR5   0  -0.032  -1.6013   0.9797   0.9093
 4EZ  C4   C  CR56  0   0.166  -2.1708  -0.2437   0.4577
 4EZ  N3   N  N     0  -0.444  -1.6466  -1.4848   0.4186
 4EZ  C8   C  CR15  0  -0.054  -2.5830   1.9247   0.7557
 4EZ  N7   N  NR15  0  -0.680  -3.7099   1.3631   0.2406
 4EZ  C5   C  CR56  0   0.203  -3.4819   0.0296   0.0518
 4EZ  C6   C  CR6   0   0.451  -4.2716  -1.0266  -0.4268
 4EZ  N6   N  NH2   0  -0.827  -5.5568  -0.8778  -0.8099
 4EZ  N1   N  N     0  -0.471  -3.7304  -2.2407  -0.4615
 4EZ  C2   C  CR16  0   0.003  -2.4713  -2.3970  -0.0379
 4EZ  O1   O  OH1   0  -0.664   0.0617   1.3986  -1.8022
 4EZ  C14  C  CH2   0  -0.406   5.4121  -0.6738  -0.4699
 4EZ  H1   H  HCH2  0   0.192  -0.0278   2.8732  -0.3559
 4EZ  H2   H  HCH2  0   0.196   1.5902   2.4851  -0.9281
 4EZ  H4   H  HCH2  0   0.192   2.5777   1.9232   1.1877
 4EZ  H5   H  HCH2  0   0.221   2.1024   0.3473   1.7842
 4EZ  H6   H  HCH2  0   0.213   2.6414  -0.6944  -0.3843
 4EZ  H7   H  HCH2  0   0.214   3.1465   0.8526  -1.0355
 4EZ  H8   H  HCH2  0   0.210   4.9071   1.0439   0.7229
 4EZ  H9   H  HCH2  0   0.207   4.3953  -0.4807   1.4107
 4EZ  H10  H  HCH2  0   0.210   6.6867  -1.4437   1.0775
 4EZ  H11  H  HCH2  0   0.210   7.2460   0.0593   0.3831
 4EZ  H12  H  HCH3  0   0.226   8.6965  -1.8485  -0.3323
 4EZ  H13  H  HCH3  0   0.216   7.3024  -2.6556  -1.0442
 4EZ  H14  H  HCH3  0   0.216   7.8888  -1.1439  -1.7293
 4EZ  H15  H  HCH2  0   0.235  -0.0015   0.4003   2.1605
 4EZ  H16  H  HCH2  0   0.208  -0.1731   2.1380   1.9706
 4EZ  H17  H  HCR5  0   0.287  -2.5551   2.9792   0.9824
 4EZ  H18  H  HNR5  0   0.414  -4.5632   1.8639   0.0587
 4EZ  H19  H  HNH2  0   0.400  -5.9152   0.0333  -1.0378
 4EZ  H20  H  HNH2  0   0.396  -5.9882  -1.6457  -1.2973
 4EZ  H21  H  HCR6  0   0.236  -2.0941  -3.4142  -0.0856
 4EZ  H22  H  HOH1  0   0.438  -0.1501   2.0778  -2.4511
 4EZ  H23  H  HCH2  0   0.207   4.9674  -1.6394  -0.7360
 4EZ  H24  H  HCH2  0   0.207   5.5109  -0.1189  -1.4094

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
 4EZ  N6   C6   single    1.349  0.020  1.349
 4EZ  N7   C8   aromatic  1.360  0.020  1.360
 4EZ  N7   C5   aromatic  1.366  0.020  1.366
 4EZ  C8   C9   aromatic  1.371  0.020  1.371
 4EZ  C6   C5   aromatic  1.403  0.020  1.403
 4EZ  C6   N1   aromatic  1.330  0.020  1.330
 4EZ  C5   C4   aromatic  1.399  0.020  1.399
 4EZ  N1   C2   aromatic  1.338  0.020  1.338
 4EZ  C9   C4   aromatic  1.423  0.020  1.423
 4EZ  C9   C10  single    1.490  0.020  1.490
 4EZ  C4   N3   aromatic  1.348  0.020  1.348
 4EZ  C10  N1'  single    1.454  0.020  1.454
 4EZ  C2   N3   aromatic  1.312  0.020  1.312
 4EZ  N1'  C1'  single    1.429  0.020  1.429
 4EZ  N1'  C11  single    1.451  0.020  1.451
 4EZ  C1'  O1   single    1.412  0.020  1.412
 4EZ  C11  C12  single    1.522  0.020  1.522
 4EZ  C12  C13  single    1.524  0.020  1.524
 4EZ  C13  C14  single    1.523  0.020  1.523
 4EZ  C14  C15  single    1.524  0.020  1.524
 4EZ  C15  C16  single    1.522  0.020  1.522
 4EZ  C1'  H1   single    0.970  0.020  1.090
 4EZ  C1'  H2   single    0.970  0.020  1.090
 4EZ  C11  H4   single    0.970  0.020  1.090
 4EZ  C11  H5   single    0.970  0.020  1.090
 4EZ  C12  H6   single    0.970  0.020  1.090
 4EZ  C12  H7   single    0.970  0.020  1.090
 4EZ  C13  H8   single    0.970  0.020  1.090
 4EZ  C13  H9   single    0.970  0.020  1.090
 4EZ  C15  H10  single    0.970  0.020  1.090
 4EZ  C15  H11  single    0.970  0.020  1.090
 4EZ  C16  H12  single    0.970  0.020  1.090
 4EZ  C16  H13  single    0.970  0.020  1.090
 4EZ  C16  H14  single    0.970  0.020  1.090
 4EZ  C10  H15  single    0.970  0.020  1.090
 4EZ  C10  H16  single    0.970  0.020  1.090
 4EZ  C8   H17  single    0.930  0.020  1.080
 4EZ  N7   H18  single    0.860  0.020  1.020
 4EZ  N6   H19  single    0.890  0.020  1.040
 4EZ  N6   H20  single    0.890  0.020  1.040
 4EZ  C2   H21  single    0.930  0.020  1.080
 4EZ  O1   H22  single    0.850  0.020  0.980
 4EZ  C14  H23  single    0.970  0.020  1.090
 4EZ  C14  H24  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
 4EZ  H2   C1'  H1   106.29  3.000
 4EZ  H2   C1'  O1   110.44  3.000
 4EZ  H1   C1'  O1   110.13  3.000
 4EZ  H2   C1'  N1'  109.51  3.000
 4EZ  H1   C1'  N1'  110.89  3.000
 4EZ  O1   C1'  N1'  109.55  3.000
 4EZ  C10  N1'  C11  113.88  3.000
 4EZ  C11  N1'  C1'  115.21  3.000
 4EZ  C10  N1'  C1'  114.22  3.000
 4EZ  H5   C11  H4   105.74  3.000
 4EZ  H5   C11  C12  107.98  3.000
 4EZ  H4   C11  C12  109.56  3.000
 4EZ  H5   C11  N1'  107.59  3.000
 4EZ  H4   C11  N1'  112.54  3.000
 4EZ  C12  C11  N1'  113.04  3.000
 4EZ  H7   C12  H6   106.40  3.000
 4EZ  H7   C12  C13  109.28  3.000
 4EZ  H6   C12  C13  110.02  3.000
 4EZ  H7   C12  C11  110.47  3.000
 4EZ  H6   C12  C11  108.54  3.000
 4EZ  C13  C12  C11  111.98  3.000
 4EZ  H9   C13  H8   105.90  3.000
 4EZ  H9   C13  C14  109.00  3.000
 4EZ  H8   C13  C14  109.39  3.000
 4EZ  H9   C13  C12  109.21  3.000
 4EZ  H8   C13  C12  109.66  3.000
 4EZ  C14  C13  C12  113.40  3.000
 4EZ  H11  C15  H10  105.93  3.000
 4EZ  H11  C15  C14  109.40  3.000
 4EZ  H10  C15  C14  109.08  3.000
 4EZ  H11  C15  C16  109.65  3.000
 4EZ  H10  C15  C16  109.50  3.000
 4EZ  C14  C15  C16  113.03  3.000
 4EZ  H14  C16  H13  107.46  3.000
 4EZ  H14  C16  H12  107.58  3.000
 4EZ  H13  C16  H12  107.62  3.000
 4EZ  H14  C16  C15  111.32  3.000
 4EZ  H13  C16  C15  111.10  3.000
 4EZ  H12  C16  C15  111.56  3.000
 4EZ  H16  C10  H15  106.29  3.000
 4EZ  H16  C10  C9   109.07  3.000
 4EZ  H15  C10  C9   108.75  3.000
 4EZ  H16  C10  N1'  112.25  3.000
 4EZ  H15  C10  N1'  107.64  3.000
 4EZ  C9   C10  N1'  112.58  3.000
 4EZ  C8   C9   C4   105.69  3.000
 4EZ  C4   C9   C10  126.69  3.000
 4EZ  C8   C9   C10  127.62  3.000
 4EZ  C5   C4   N3   122.39  3.000
 4EZ  N3   C4   C9   130.18  3.000
 4EZ  C5   C4   C9   107.41  3.000
 4EZ  C2   N3   C4   113.95  3.000
 4EZ  H17  C8   N7   120.29  3.000
 4EZ  H17  C8   C9   129.16  3.000
 4EZ  N7   C8   C9   110.55  3.000
 4EZ  H18  N7   C5   127.06  3.000
 4EZ  H18  N7   C8   124.44  3.000
 4EZ  C5   N7   C8   108.48  3.000
 4EZ  C6   C5   N7   133.48  3.000
 4EZ  C6   C5   C4   118.64  3.000
 4EZ  N7   C5   C4   107.87  3.000
 4EZ  N1   C6   N6   118.74  3.000
 4EZ  N1   C6   C5   117.85  3.000
 4EZ  N6   C6   C5   123.37  3.000
 4EZ  H20  N6   H19  115.39  3.000
 4EZ  H20  N6   C6   117.49  3.000
 4EZ  H19  N6   C6   120.26  3.000
 4EZ  C2   N1   C6   118.78  3.000
 4EZ  H21  C2   N1   114.99  3.000
 4EZ  H21  C2   N3   116.64  3.000
 4EZ  N1   C2   N3   128.37  3.000
 4EZ  H22  O1   C1'  107.69  3.000
 4EZ  H24  C14  H23  105.94  3.000
 4EZ  H24  C14  C15  109.45  3.000
 4EZ  H23  C14  C15  109.27  3.000
 4EZ  H24  C14  C13  109.59  3.000
 4EZ  H23  C14  C13  109.27  3.000
 4EZ  C15  C14  C13  113.07  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
 4EZ  CONST_01  C5   N7   C8   C9      0.00   0.0  0
 4EZ  CONST_02  N7   C5   C4   C9      0.00   0.0  0
 4EZ  CONST_03  C6   C5   C4   C9    180.00   0.0  0
 4EZ  CONST_04  C2   N3   C4   C9    180.00   0.0  0
 4EZ  CONST_05  C8   N7   C5   C4      0.00   0.0  0
 4EZ  CONST_06  N1   C6   C5   C4      0.00   0.0  0
 4EZ  CONST_07  N7   C8   C9   C4      0.00   0.0  0
 4EZ  CONST_08  N1   C2   N3   C4      0.00   0.0  0
 4EZ  CONST_09  N7   C5   C4   N3    180.00   0.0  0
 4EZ  CONST_10  C6   C5   C4   N3      0.00   0.0  0
 4EZ  CONST_11  C8   C9   C4   N3    180.00   0.0  0
 4EZ  CONST_12  C6   N1   C2   N3      0.00   0.0  0
 4EZ  CONST_13  C6   C5   N7   C8    180.00   0.0  0
 4EZ  CONST_14  C5   C4   C9   C8      0.00   0.0  0
 4EZ  CONST_15  N1   C6   C5   N7    180.00   0.0  0
 4EZ  CONST_16  C2   N1   C6   C5      0.00   0.0  0
 4EZ  CONST_17  C2   N3   C4   C5      0.00   0.0  0
 4EZ  CONST_18  N7   C8   C9   C10   180.00   0.0  0
 4EZ  CONST_19  C5   C4   C9   C10   180.00   0.0  0
 4EZ  CONST_20  N3   C4   C9   C10     0.00   0.0  0
 4EZ  CONST_21  N6   C6   C5   C4    180.00   0.0  0
 4EZ  CONST_22  N6   C6   C5   N7      0.00   0.0  0
 4EZ  CONST_23  C2   N1   C6   N6    180.00   0.0  0
 4EZ  CONST_24  H18  N7   C8   C9    180.00   0.0  0
 4EZ  CONST_25  H17  C8   C9   C4    180.00   0.0  0
 4EZ  CONST_26  H21  C2   N3   C4    180.00   0.0  0
 4EZ  CONST_28  H20  N6   C6   C5    180.00   0.0  0
 4EZ  Var_01    C8   C9   C10  N1'  -107.63  30.0  2
 4EZ  Var_02    C9   C10  N1'  C1'    58.95  30.0  2
 4EZ  Var_03    C12  C11  N1'  C1'   -70.70  30.0  3
 4EZ  Var_04    C13  C12  C11  N1'  -176.77  30.0  3
 4EZ  Var_05    O1   C1'  N1'  C11   122.48  30.0  3
 4EZ  Var_06    C14  C13  C12  C11   177.17  30.0  3
 4EZ  Var_07    C15  C14  C13  C12  -178.35  30.0  3
 4EZ  Var_08    C16  C15  C14  C13   178.59  30.0  3
 4EZ  Var_09    H12  C16  C15  C14  -178.88  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
 4EZ  plan-1  C10  0.020
 4EZ  plan-1  C9   0.020
 4EZ  plan-1  C4   0.020
 4EZ  plan-1  N3   0.020
 4EZ  plan-1  C8   0.020
 4EZ  plan-1  N7   0.020
 4EZ  plan-1  C5   0.020
 4EZ  plan-1  C6   0.020
 4EZ  plan-1  N6   0.020
 4EZ  plan-1  N1   0.020
 4EZ  plan-1  C2   0.020
 4EZ  plan-1  H17  0.020
 4EZ  plan-1  H18  0.020
 4EZ  plan-1  H21  0.020
 4EZ  plan-2  C6   0.020
 4EZ  plan-2  N6   0.020
 4EZ  plan-2  H19  0.020
 4EZ  plan-2  H20  0.020

