# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 19:24:45 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 4-[(9H-purin-6-yl)amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(Nc2ncnc3[nH]cnc23)cc1
#
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
 F4A  F4A  4-[(9H-purin-6-yl)amino]benzamide  ligand  29  19  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F4A
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
 F4A  O26  O  O     0  -0.486   5.7298  -1.0295  -0.3011
 F4A  C17  C  C     0   0.486   5.0411  -0.0806   0.0530
 F4A  N27  N  NH2   0  -0.817   5.5741   1.0869   0.4502
 F4A  C14  C  CR6   0  -0.057   3.5530  -0.1679   0.0538
 F4A  C15  C  CR16  0  -0.270   2.7186   0.9460   0.0382
 F4A  C16  C  CR16  0  -0.301   1.3385   0.8257   0.0209
 F4A  C11  C  CR6   0   0.378   0.7526  -0.4429   0.0235
 F4A  C12  C  CR16  0  -0.353   1.5879  -1.5677   0.0304
 F4A  C13  C  CR16  0  -0.256   2.9591  -1.4297   0.0358
 F4A  N10  N  NH1   0  -0.766  -0.6123  -0.6868   0.0121
 F4A  C2   C  CR6   0   0.522  -1.6732   0.1567   0.0232
 F4A  N3   N  N     0  -0.485  -1.5316   1.4764   0.0525
 F4A  C4   C  CR16  0   0.055  -2.6224   2.2458   0.0632
 F4A  N5   N  N     0  -0.435  -3.8866   1.8711   0.0488
 F4A  C6   C  CR56  0   0.476  -4.0136   0.5464   0.0195
 F4A  C1   C  CR56  0  -0.022  -2.9730  -0.3740   0.0044
 F4A  N7   N  NR15  0  -0.644  -5.1425  -0.2107  -0.0025
 F4A  C8   C  CR15  0   0.115  -4.7456  -1.5122  -0.0290
 F4A  N9   N  N     0  -0.449  -3.4507  -1.6559  -0.0259
 F4A  H1   H  HNH2  0   0.403   6.5755   1.1819   0.4948
 F4A  H2   H  HNH2  0   0.411   5.0334   1.8043   0.8997
 F4A  H3   H  HCR6  0   0.257   3.1292   1.9479   0.0150
 F4A  H4   H  HCR6  0   0.294   0.7236   1.7102   0.0011
 F4A  H5   H  HCR6  0   0.273   1.1527  -2.5605   0.0304
 F4A  H6   H  HCR6  0   0.264   3.5777  -2.3170   0.0361
 F4A  H7   H  HNH1  0   0.422  -0.8664  -1.6644  -0.0054
 F4A  H8   H  HCR6  0   0.258  -2.4360   3.3134   0.0866
 F4A  H9   H  HNR5  0   0.430  -6.0953   0.1210   0.0009
 F4A  H10  H  HCR5  0   0.296  -5.4631  -2.3177  -0.0505

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
 F4A  C8   N9   aromatic  1.303  0.020  1.303
 F4A  C8   N7   aromatic  1.361  0.020  1.361
 F4A  N9   C1   aromatic  1.368  0.020  1.368
 F4A  N7   C6   aromatic  1.359  0.020  1.359
 F4A  C1   C6   aromatic  1.389  0.020  1.389
 F4A  C1   C2   aromatic  1.404  0.020  1.404
 F4A  C6   N5   aromatic  1.331  0.020  1.331
 F4A  N10  C2   single    1.355  0.020  1.355
 F4A  N10  C11  single    1.387  0.020  1.387
 F4A  C2   N3   aromatic  1.328  0.020  1.328
 F4A  C16  C11  aromatic  1.397  0.020  1.397
 F4A  C16  C15  aromatic  1.385  0.020  1.385
 F4A  C11  C12  aromatic  1.401  0.020  1.401
 F4A  N5   C4   aromatic  1.319  0.020  1.319
 F4A  C15  C14  aromatic  1.392  0.020  1.392
 F4A  N3   C4   aromatic  1.335  0.020  1.335
 F4A  C12  C13  aromatic  1.378  0.020  1.378
 F4A  C14  C13  aromatic  1.395  0.020  1.395
 F4A  C14  C17  single    1.491  0.020  1.491
 F4A  N27  C17  single    1.344  0.020  1.344
 F4A  C17  O26  double    1.225  0.020  1.225
 F4A  N27  H1   single    0.860  0.020  1.020
 F4A  N27  H2   single    0.860  0.020  1.020
 F4A  C15  H3   single    0.930  0.020  1.080
 F4A  C16  H4   single    0.930  0.020  1.080
 F4A  C12  H5   single    0.930  0.020  1.080
 F4A  C13  H6   single    0.930  0.020  1.080
 F4A  N10  H7   single    0.860  0.020  1.020
 F4A  C4   H8   single    0.930  0.020  1.080
 F4A  N7   H9   single    0.860  0.020  1.020
 F4A  C8   H10  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
 F4A  C14  C17  N27  116.54  3.000
 F4A  N27  C17  O26  122.38  3.000
 F4A  C14  C17  O26  121.07  3.000
 F4A  H2   N27  H1   116.63  3.000
 F4A  H2   N27  C17  122.63  3.000
 F4A  H1   N27  C17  119.32  3.000
 F4A  C13  C14  C15  117.95  3.000
 F4A  C13  C14  C17  118.56  3.000
 F4A  C15  C14  C17  123.47  3.000
 F4A  H3   C15  C16  117.24  3.000
 F4A  H3   C15  C14  120.89  3.000
 F4A  C16  C15  C14  121.85  3.000
 F4A  H4   C16  C11  120.40  3.000
 F4A  H4   C16  C15  119.83  3.000
 F4A  C11  C16  C15  119.77  3.000
 F4A  N10  C11  C12  116.46  3.000
 F4A  C12  C11  C16  118.61  3.000
 F4A  N10  C11  C16  124.92  3.000
 F4A  H5   C12  C13  119.42  3.000
 F4A  H5   C12  C11  119.74  3.000
 F4A  C13  C12  C11  120.85  3.000
 F4A  H6   C13  C12  119.13  3.000
 F4A  H6   C13  C14  119.91  3.000
 F4A  C12  C13  C14  120.96  3.000
 F4A  H7   N10  C2   113.92  3.000
 F4A  H7   N10  C11  114.70  3.000
 F4A  C2   N10  C11  131.37  3.000
 F4A  C1   C2   N3   118.34  3.000
 F4A  N3   C2   N10  122.37  3.000
 F4A  C1   C2   N10  119.29  3.000
 F4A  C4   N3   C2   119.08  3.000
 F4A  H8   C4   N5   116.42  3.000
 F4A  H8   C4   N3   115.30  3.000
 F4A  N5   C4   N3   128.28  3.000
 F4A  C6   N5   C4   111.99  3.000
 F4A  N7   C6   C1   104.64  3.000
 F4A  C1   C6   N5   126.02  3.000
 F4A  N7   C6   N5   129.34  3.000
 F4A  N9   C1   C6   111.06  3.000
 F4A  C6   C1   C2   116.28  3.000
 F4A  N9   C1   C2   132.66  3.000
 F4A  H9   N7   C8   126.16  3.000
 F4A  H9   N7   C6   126.94  3.000
 F4A  C8   N7   C6   106.90  3.000
 F4A  H10  C8   N9   125.35  3.000
 F4A  H10  C8   N7   121.36  3.000
 F4A  N9   C8   N7   113.29  3.000
 F4A  C8   N9   C1   104.11  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
 F4A  CONST_01  C11  C16  C15  C14     0.00   0.0  0
 F4A  CONST_02  C11  C12  C13  C14     0.00   0.0  0
 F4A  CONST_03  C12  C11  C16  C15     0.00   0.0  0
 F4A  CONST_04  C12  C13  C14  C15     0.00   0.0  0
 F4A  CONST_05  C13  C12  C11  C16     0.00   0.0  0
 F4A  CONST_06  C13  C14  C15  C16     0.00   0.0  0
 F4A  CONST_07  C8   N9   C1   C2    180.00   0.0  0
 F4A  CONST_08  N7   C6   C1   C2    180.00   0.0  0
 F4A  CONST_09  N5   C6   C1   C2      0.00   0.0  0
 F4A  CONST_10  N5   C4   N3   C2      0.00   0.0  0
 F4A  CONST_11  N9   C1   C2   N3    180.00   0.0  0
 F4A  CONST_12  C6   C1   C2   N3      0.00   0.0  0
 F4A  CONST_13  C6   N5   C4   N3      0.00   0.0  0
 F4A  CONST_14  N7   C6   N5   C4    180.00   0.0  0
 F4A  CONST_15  C1   C6   N5   C4      0.00   0.0  0
 F4A  CONST_16  C1   C2   N3   C4      0.00   0.0  0
 F4A  CONST_17  C8   N7   C6   N5    180.00   0.0  0
 F4A  CONST_18  N9   C1   C6   N5    180.00   0.0  0
 F4A  CONST_19  N9   C8   N7   C6      0.00   0.0  0
 F4A  CONST_20  C8   N9   C1   C6      0.00   0.0  0
 F4A  CONST_21  N7   C8   N9   C1      0.00   0.0  0
 F4A  CONST_22  C8   N7   C6   C1      0.00   0.0  0
 F4A  CONST_23  N9   C1   C6   N7      0.00   0.0  0
 F4A  CONST_24  C16  C15  C14  C17   180.00   0.0  0
 F4A  CONST_25  C12  C13  C14  C17   180.00   0.0  0
 F4A  CONST_26  N10  C11  C16  C15   180.00   0.0  0
 F4A  CONST_27  N10  C11  C12  C13   180.00   0.0  0
 F4A  CONST_28  N9   C1   C2   N10     0.00   0.0  0
 F4A  CONST_29  C6   C1   C2   N10   180.00   0.0  0
 F4A  CONST_30  C4   N3   C2   N10   180.00   0.0  0
 F4A  CONST_31  H4   C16  C15  C14   180.00   0.0  0
 F4A  CONST_32  H5   C12  C13  C14   180.00   0.0  0
 F4A  CONST_33  H6   C13  C14  C15   180.00   0.0  0
 F4A  CONST_34  H3   C15  C16  C11   180.00   0.0  0
 F4A  CONST_35  H8   C4   N3   C2    180.00   0.0  0
 F4A  CONST_36  H9   N7   C6   N5      0.00   0.0  0
 F4A  CONST_37  H10  C8   N7   C6    180.00   0.0  0
 F4A  CONST_38  H1   N27  C17  C14   180.00   0.0  0
 F4A  CONST_39  H2   N27  C17  C14     0.00   0.0  0
 F4A  Var_01    C2   N10  C11  C16    -1.49  30.0  2
 F4A  Var_02    C1   C2   N10  C11   179.90  30.0  2
 F4A  Var_03    C15  C14  C17  O26  -159.50  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
 F4A  plan-1  C17  0.020
 F4A  plan-1  C14  0.020
 F4A  plan-1  C15  0.020
 F4A  plan-1  C16  0.020
 F4A  plan-1  C11  0.020
 F4A  plan-1  C12  0.020
 F4A  plan-1  C13  0.020
 F4A  plan-1  N10  0.020
 F4A  plan-1  H3   0.020
 F4A  plan-1  H4   0.020
 F4A  plan-1  H5   0.020
 F4A  plan-1  H6   0.020
 F4A  plan-2  N10  0.020
 F4A  plan-2  C2   0.020
 F4A  plan-2  N3   0.020
 F4A  plan-2  C4   0.020
 F4A  plan-2  N5   0.020
 F4A  plan-2  C6   0.020
 F4A  plan-2  C1   0.020
 F4A  plan-2  N7   0.020
 F4A  plan-2  C8   0.020
 F4A  plan-2  N9   0.020
 F4A  plan-2  H8   0.020
 F4A  plan-2  H9   0.020
 F4A  plan-2  H10  0.020
 F4A  plan-3  O26  0.020
 F4A  plan-3  C17  0.020
 F4A  plan-3  N27  0.020
 F4A  plan-3  C14  0.020
 F4A  plan-3  H1   0.020
 F4A  plan-3  H2   0.020

