# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 18:29:02 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc2sc(nc2c(n1)n3ccnc3)c4cccnc4
#
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
 1AV  1AV  7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-amine  ligand  30  21  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1AV
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
 1AV  N7   N  NH2   0  -0.817  -3.9556   2.6871   0.0328
 1AV  C6   C  CR6   0   0.570  -2.8629   1.9187   0.0429
 1AV  N1   N  N     0  -0.469  -1.6729   2.5276   0.0206
 1AV  N5   N  N     0  -0.490  -3.0578   0.5892   0.0622
 1AV  C4   C  CR6   0   0.536  -2.0214  -0.2124   0.0560
 1AV  N8   N  NR5   0  -0.536  -2.3030  -1.5742   0.0776
 1AV  C12  C  CR15  0  -0.081  -3.5736  -2.1180   0.1080
 1AV  C11  C  CR15  0  -0.217  -3.3899  -3.4602   0.1179
 1AV  N10  N  N     0  -0.436  -2.0496  -3.7655   0.0939
 1AV  C9   C  CR15  0   0.111  -1.4261  -2.6294   0.0700
 1AV  C3   C  CR56  0   0.209  -0.7164   0.3039   0.0298
 1AV  N13  N  N     0  -0.422   0.4834  -0.3420   0.0195
 1AV  C14  C  CR5   0   0.046   1.4680   0.4869  -0.0055
 1AV  S15  S  S2    0   0.232   1.0103   2.1857  -0.0173
 1AV  C2   C  CR56  0  -0.001  -0.6522   1.7025   0.0134
 1AV  C16  C  CR6   0  -0.008   2.8694   0.0861  -0.0238
 1AV  C21  C  CR16  0  -0.074   3.2044  -1.2702  -0.0666
 1AV  N20  N  N     0  -0.394   4.4495  -1.7136  -0.0843
 1AV  C19  C  CR16  0  -0.060   5.4354  -0.8216  -0.0603
 1AV  C18  C  CR16  0  -0.310   5.2164   0.5466  -0.0185
 1AV  C17  C  CR16  0  -0.202   3.9125   1.0078   0.0000
 1AV  H1   H  HNH2  0   0.409  -4.8672   2.2754   0.1264
 1AV  H2   H  HNH2  0   0.409  -3.8711   3.6864   0.0919
 1AV  H3   H  HCR5  0   0.306  -4.4584  -1.5077   0.1206
 1AV  H4   H  HCR5  0   0.265  -4.1473  -4.2274   0.1410
 1AV  H5   H  HCR5  0   0.310  -0.3583  -2.4898   0.0498
 1AV  H6   H  HCR6  0   0.279   2.4208  -2.0183  -0.0881
 1AV  H7   H  HCR6  0   0.276   6.4457  -1.2136  -0.0760
 1AV  H8   H  HCR6  0   0.284   6.0491   1.2350   0.0003
 1AV  H9   H  HCR6  0   0.276   3.7254   2.0745   0.0349

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
 1AV  N20  C19  aromatic  1.330  0.020  1.330
 1AV  N20  C21  aromatic  1.322  0.020  1.322
 1AV  C19  C18  aromatic  1.386  0.020  1.386
 1AV  C21  C16  aromatic  1.398  0.020  1.398
 1AV  C18  C17  aromatic  1.383  0.020  1.383
 1AV  C16  C17  aromatic  1.392  0.020  1.392
 1AV  C16  C14  single    1.458  0.020  1.458
 1AV  S15  C14  aromatic  1.759  0.020  1.759
 1AV  S15  C2   aromatic  1.732  0.020  1.732
 1AV  C14  N13  aromatic  1.287  0.020  1.287
 1AV  C2   N1   aromatic  1.312  0.020  1.312
 1AV  C2   C3   aromatic  1.400  0.020  1.400
 1AV  N13  C3   aromatic  1.363  0.020  1.363
 1AV  N1   C6   aromatic  1.337  0.020  1.337
 1AV  C3   C4   aromatic  1.404  0.020  1.404
 1AV  C6   N7   single    1.336  0.020  1.336
 1AV  C6   N5   aromatic  1.344  0.020  1.344
 1AV  C4   N5   aromatic  1.310  0.020  1.310
 1AV  C4   N8   single    1.391  0.020  1.391
 1AV  C12  N8   aromatic  1.382  0.020  1.382
 1AV  C12  C11  aromatic  1.355  0.020  1.355
 1AV  N8   C9   aromatic  1.372  0.020  1.372
 1AV  C11  N10  aromatic  1.375  0.020  1.375
 1AV  C9   N10  aromatic  1.296  0.020  1.296
 1AV  N7   H1   single    0.860  0.020  1.020
 1AV  N7   H2   single    0.860  0.020  1.020
 1AV  C12  H3   single    0.930  0.020  1.080
 1AV  C11  H4   single    0.930  0.020  1.080
 1AV  C9   H5   single    0.930  0.020  1.080
 1AV  C21  H6   single    0.930  0.020  1.080
 1AV  C19  H7   single    0.930  0.020  1.080
 1AV  C18  H8   single    0.930  0.020  1.080
 1AV  C17  H9   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
 1AV  H2   N7   H1   118.58  3.000
 1AV  H2   N7   C6   120.19  3.000
 1AV  H1   N7   C6   120.39  3.000
 1AV  N5   C6   N1   125.45  3.000
 1AV  N5   C6   N7   116.78  3.000
 1AV  N1   C6   N7   117.77  3.000
 1AV  C2   N1   C6   113.95  3.000
 1AV  C4   N5   C6   119.37  3.000
 1AV  C3   C4   N8   123.28  3.000
 1AV  N8   C4   N5   116.03  3.000
 1AV  C3   C4   N5   120.70  3.000
 1AV  C9   N8   C12  106.56  3.000
 1AV  C9   N8   C4   128.58  3.000
 1AV  C12  N8   C4   124.86  3.000
 1AV  H3   C12  C11  132.38  3.000
 1AV  H3   C12  N8   122.25  3.000
 1AV  C11  C12  N8   105.38  3.000
 1AV  H4   C11  N10  121.81  3.000
 1AV  H4   C11  C12  127.57  3.000
 1AV  N10  C11  C12  110.62  3.000
 1AV  C9   N10  C11  105.94  3.000
 1AV  H5   C9   N10  126.22  3.000
 1AV  H5   C9   N8   122.27  3.000
 1AV  N10  C9   N8   111.51  3.000
 1AV  C2   C3   N13  115.66  3.000
 1AV  N13  C3   C4   130.12  3.000
 1AV  C2   C3   C4   114.22  3.000
 1AV  C14  N13  C3   111.61  3.000
 1AV  C16  C14  S15  121.03  3.000
 1AV  S15  C14  N13  115.02  3.000
 1AV  C16  C14  N13  123.95  3.000
 1AV  C2   S15  C14   88.87  3.000
 1AV  S15  C2   C3   108.84  3.000
 1AV  C3   C2   N1   126.31  3.000
 1AV  S15  C2   N1   124.84  3.000
 1AV  C17  C16  C21  117.60  3.000
 1AV  C17  C16  C14  122.55  3.000
 1AV  C21  C16  C14  119.84  3.000
 1AV  H6   C21  N20  116.70  3.000
 1AV  H6   C21  C16  119.81  3.000
 1AV  N20  C21  C16  123.49  3.000
 1AV  C19  N20  C21  118.24  3.000
 1AV  H7   C19  C18  120.31  3.000
 1AV  H7   C19  N20  116.63  3.000
 1AV  C18  C19  N20  123.06  3.000
 1AV  H8   C18  C17  120.92  3.000
 1AV  H8   C18  C19  120.50  3.000
 1AV  C17  C18  C19  118.58  3.000
 1AV  H9   C17  C18  119.43  3.000
 1AV  H9   C17  C16  121.53  3.000
 1AV  C18  C17  C16  119.04  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
 1AV  CONST_01  S15  C2   N1   C6   180.00  0.0  0
 1AV  CONST_02  C3   C2   N1   C6     0.00  0.0  0
 1AV  CONST_03  C3   C4   N5   C6     0.00  0.0  0
 1AV  CONST_04  N8   C4   N5   C6   180.00  0.0  0
 1AV  CONST_05  C14  S15  C2   N1   180.00  0.0  0
 1AV  CONST_06  N13  C3   C2   N1   180.00  0.0  0
 1AV  CONST_07  C4   C3   C2   N1     0.00  0.0  0
 1AV  CONST_08  C4   N5   C6   N1     0.00  0.0  0
 1AV  CONST_09  C2   N1   C6   N5     0.00  0.0  0
 1AV  CONST_10  C2   C3   C4   N5     0.00  0.0  0
 1AV  CONST_11  N13  C3   C4   N5   180.00  0.0  0
 1AV  CONST_12  C12  N8   C4   N5     0.00  0.0  0
 1AV  CONST_13  C9   N8   C4   N5   180.00  0.0  0
 1AV  CONST_14  S15  C2   C3   C4   180.00  0.0  0
 1AV  CONST_15  C14  N13  C3   C4   180.00  0.0  0
 1AV  CONST_16  C11  C12  N8   C4   180.00  0.0  0
 1AV  CONST_17  N10  C9   N8   C4   180.00  0.0  0
 1AV  CONST_18  C2   C3   C4   N8   180.00  0.0  0
 1AV  CONST_19  N13  C3   C4   N8     0.00  0.0  0
 1AV  CONST_20  N10  C11  C12  N8     0.00  0.0  0
 1AV  CONST_21  C11  N10  C9   N8     0.00  0.0  0
 1AV  CONST_22  C3   C4   N8   C12  180.00  0.0  0
 1AV  CONST_23  N10  C9   N8   C12    0.00  0.0  0
 1AV  CONST_24  C9   N10  C11  C12    0.00  0.0  0
 1AV  CONST_25  C9   N8   C12  C11    0.00  0.0  0
 1AV  CONST_26  C3   C4   N8   C9     0.00  0.0  0
 1AV  CONST_27  C14  S15  C2   C3     0.00  0.0  0
 1AV  CONST_28  C16  C14  N13  C3   180.00  0.0  0
 1AV  CONST_29  S15  C14  N13  C3     0.00  0.0  0
 1AV  CONST_30  C21  C16  C14  N13    0.00  0.0  0
 1AV  CONST_31  C17  C16  C14  N13  180.00  0.0  0
 1AV  CONST_32  C2   S15  C14  N13    0.00  0.0  0
 1AV  CONST_33  S15  C2   C3   N13    0.00  0.0  0
 1AV  CONST_34  N20  C21  C16  C14  180.00  0.0  0
 1AV  CONST_35  C18  C17  C16  C14  180.00  0.0  0
 1AV  CONST_36  C2   C3   N13  C14    0.00  0.0  0
 1AV  CONST_37  C21  C16  C14  S15  180.00  0.0  0
 1AV  CONST_38  C17  C16  C14  S15    0.00  0.0  0
 1AV  CONST_39  C16  C14  S15  C2   180.00  0.0  0
 1AV  CONST_40  C19  N20  C21  C16    0.00  0.0  0
 1AV  CONST_41  C19  C18  C17  C16    0.00  0.0  0
 1AV  CONST_42  C18  C19  N20  C21    0.00  0.0  0
 1AV  CONST_43  C18  C17  C16  C21    0.00  0.0  0
 1AV  CONST_44  C17  C18  C19  N20    0.00  0.0  0
 1AV  CONST_45  C17  C16  C21  N20    0.00  0.0  0
 1AV  CONST_46  C2   N1   C6   N7   180.00  0.0  0
 1AV  CONST_47  C4   N5   C6   N7   180.00  0.0  0
 1AV  CONST_48  H3   C12  N8   C4     0.00  0.0  0
 1AV  CONST_49  H5   C9   N8   C4     0.00  0.0  0
 1AV  CONST_50  H4   C11  C12  N8   180.00  0.0  0
 1AV  CONST_51  H6   C21  C16  C14    0.00  0.0  0
 1AV  CONST_52  H9   C17  C16  C14    0.00  0.0  0
 1AV  CONST_53  H8   C18  C17  C16  180.00  0.0  0
 1AV  CONST_54  H7   C19  N20  C21  180.00  0.0  0
 1AV  CONST_55  H1   N7   C6   N1   180.00  0.0  0
 1AV  CONST_56  H2   N7   C6   N1     0.00  0.0  0

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
 1AV  plan-1  C4   0.020
 1AV  plan-1  N8   0.020
 1AV  plan-1  C12  0.020
 1AV  plan-1  C11  0.020
 1AV  plan-1  N10  0.020
 1AV  plan-1  C9   0.020
 1AV  plan-1  H3   0.020
 1AV  plan-1  H4   0.020
 1AV  plan-1  H5   0.020
 1AV  plan-2  C14  0.020
 1AV  plan-2  C16  0.020
 1AV  plan-2  C21  0.020
 1AV  plan-2  N20  0.020
 1AV  plan-2  C19  0.020
 1AV  plan-2  C18  0.020
 1AV  plan-2  C17  0.020
 1AV  plan-2  H6   0.020
 1AV  plan-2  H7   0.020
 1AV  plan-2  H8   0.020
 1AV  plan-2  H9   0.020
 1AV  plan-3  N7   0.020
 1AV  plan-3  C6   0.020
 1AV  plan-3  N1   0.020
 1AV  plan-3  N5   0.020
 1AV  plan-3  C4   0.020
 1AV  plan-3  N8   0.020
 1AV  plan-3  C3   0.020
 1AV  plan-3  N13  0.020
 1AV  plan-3  C14  0.020
 1AV  plan-3  S15  0.020
 1AV  plan-3  C2   0.020
 1AV  plan-3  C16  0.020
 1AV  plan-4  N7   0.020
 1AV  plan-4  C6   0.020
 1AV  plan-4  H1   0.020
 1AV  plan-4  H2   0.020

