# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 12:15:42 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 5-chloranyl-6-(phenylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1n2ncnc2nc(Cl)c1Cc3ccccc3
#
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
 Q9P  Q9P  5-chloranyl-6-(phenylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol  ligand  27  18  .  2021-08-20  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_Q9P
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
 Q9P  N3   N   N     0  -0.439   1.8075  -1.2133  -0.9116
 Q9P  C4   C   CR56  0   0.625   2.6754  -0.2351  -0.6737
 Q9P  C6   C   CR6   0  -0.033   0.2818  -0.1356   0.6444
 Q9P  C7   C   CR6   0   0.646   1.2072   0.8633   0.8620
 Q9P  C10  C   CR15  0   0.057   4.2643   1.1129  -0.5580
 Q9P  C13  C   CR6   0   0.141  -2.1998   0.2311   0.4207
 Q9P  C15  C   CR16  0  -0.242  -4.4453  -0.1786  -0.3741
 Q9P  C17  C   CR16  0  -0.240  -3.2041   1.6927  -1.2198
 Q9P  O11  O   OH1   0  -0.569   1.0095   1.8774   1.6631
 Q9P  N8   N   N     0  -0.419   2.3791   0.7803   0.1964
 Q9P  N9   N   N     0  -0.296   3.3956   1.6498   0.2743
 Q9P  N5   N   N     0  -0.490   3.8851  -0.0260  -1.1598
 Q9P  C2   C   CR6   0   0.135   0.6776  -1.1360  -0.2686
 Q9P  CL1  CL  CL    0  -0.061  -0.4398  -2.4110  -0.5835
 Q9P  C12  C   CH2   0  -0.583  -1.0518  -0.1331   1.3332
 Q9P  C18  C   CR16  0  -0.281  -2.1297   1.3440  -0.4134
 Q9P  C16  C   CR16  0  -0.271  -4.3667   0.9322  -1.2029
 Q9P  C14  C   CR16  0  -0.318  -3.3664  -0.5262   0.4281
 Q9P  H2   H   HCR5  0   0.289   5.2227   1.5775  -0.7332
 Q9P  H3   H   HCR6  0   0.255  -5.3448  -0.7806  -0.3546
 Q9P  H4   H   HCR6  0   0.256  -3.1334   2.5610  -1.8623
 Q9P  H5   H   HCH2  0   0.284  -1.2348  -1.1139   1.7752
 Q9P  H6   H   HCH2  0   0.293  -1.0266   0.5653   2.1717
 Q9P  H7   H   HCR6  0   0.247  -1.2313   1.9499  -0.4379
 Q9P  H8   H   HCR6  0   0.255  -5.2040   1.2031  -1.8332
 Q9P  H9   H   HCR6  0   0.251  -3.4301  -1.3991   1.0670
 Q9P  H1   H   HOH1  0   0.509   1.7813   2.4666   1.6922

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
 Q9P  C17  C16  aromatic  1.389  0.020  1.389
 Q9P  C17  C18  aromatic  1.388  0.020  1.388
 Q9P  C16  C15  aromatic  1.388  0.020  1.388
 Q9P  C18  C13  aromatic  1.393  0.020  1.393
 Q9P  C10  N9   aromatic  1.317  0.020  1.317
 Q9P  C10  N5   aromatic  1.343  0.020  1.343
 Q9P  N9   N8   aromatic  1.340  0.020  1.340
 Q9P  N5   C4   aromatic  1.320  0.020  1.320
 Q9P  C15  C14  aromatic  1.389  0.020  1.389
 Q9P  N8   C4   aromatic  1.370  0.020  1.370
 Q9P  N8   C7   aromatic  1.350  0.020  1.350
 Q9P  O11  C7   single    1.307  0.020  1.307
 Q9P  C4   N3   aromatic  1.329  0.020  1.329
 Q9P  C7   C6   aromatic  1.379  0.020  1.379
 Q9P  C13  C14  aromatic  1.391  0.020  1.391
 Q9P  C13  C12  single    1.511  0.020  1.511
 Q9P  N3   C2   aromatic  1.302  0.020  1.302
 Q9P  C6   C2   aromatic  1.411  0.020  1.411
 Q9P  C6   C12  single    1.501  0.020  1.501
 Q9P  C2   CL1  single    1.724  0.020  1.724
 Q9P  C10  H2   single    0.930  0.020  1.080
 Q9P  C15  H3   single    0.930  0.020  1.080
 Q9P  C17  H4   single    0.930  0.020  1.080
 Q9P  C12  H5   single    0.970  0.020  1.090
 Q9P  C12  H6   single    0.970  0.020  1.090
 Q9P  C18  H7   single    0.930  0.020  1.080
 Q9P  C16  H8   single    0.930  0.020  1.080
 Q9P  C14  H9   single    0.930  0.020  1.080
 Q9P  O11  H1   single    0.850  0.020  0.980

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
 Q9P  C2   N3   C4   115.76  3.000
 Q9P  N5   C4   N8   108.34  3.000
 Q9P  N8   C4   N3   121.20  3.000
 Q9P  N5   C4   N3   130.46  3.000
 Q9P  C12  C6   C2   123.18  3.000
 Q9P  C12  C6   C7   121.51  3.000
 Q9P  C2   C6   C7   115.30  3.000
 Q9P  N8   C7   O11  118.75  3.000
 Q9P  O11  C7   C6   123.86  3.000
 Q9P  N8   C7   C6   117.40  3.000
 Q9P  H2   C10  N5   122.89  3.000
 Q9P  H2   C10  N9   120.84  3.000
 Q9P  N5   C10  N9   116.27  3.000
 Q9P  C14  C13  C18  118.72  3.000
 Q9P  C14  C13  C12  120.18  3.000
 Q9P  C18  C13  C12  121.07  3.000
 Q9P  H3   C15  C14  119.73  3.000
 Q9P  H3   C15  C16  120.18  3.000
 Q9P  C14  C15  C16  120.09  3.000
 Q9P  H4   C17  C16  120.06  3.000
 Q9P  H4   C17  C18  119.72  3.000
 Q9P  C16  C17  C18  120.21  3.000
 Q9P  H1   O11  C7   111.63  3.000
 Q9P  N9   N8   C7   126.15  3.000
 Q9P  C7   N8   C4   123.12  3.000
 Q9P  N9   N8   C4   110.73  3.000
 Q9P  N8   N9   C10  101.48  3.000
 Q9P  C10  N5   C4   103.19  3.000
 Q9P  CL1  C2   C6   117.43  3.000
 Q9P  CL1  C2   N3   115.35  3.000
 Q9P  C6   C2   N3   127.22  3.000
 Q9P  H6   C12  H5   105.53  3.000
 Q9P  H6   C12  C13  109.10  3.000
 Q9P  H5   C12  C13  109.50  3.000
 Q9P  H6   C12  C6   109.46  3.000
 Q9P  H5   C12  C6   109.48  3.000
 Q9P  C13  C12  C6   113.47  3.000
 Q9P  H7   C18  C17  119.21  3.000
 Q9P  H7   C18  C13  120.14  3.000
 Q9P  C17  C18  C13  120.65  3.000
 Q9P  H8   C16  C17  120.21  3.000
 Q9P  H8   C16  C15  120.28  3.000
 Q9P  C17  C16  C15  119.51  3.000
 Q9P  H9   C14  C15  119.78  3.000
 Q9P  H9   C14  C13  119.41  3.000
 Q9P  C15  C14  C13  120.81  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
 Q9P  CONST_01  C10  N5   C4   N3   180.00   0.0  0
 Q9P  CONST_02  N9   N8   C4   N3   180.00   0.0  0
 Q9P  CONST_03  C7   N8   C4   N3     0.00   0.0  0
 Q9P  CONST_04  C7   C6   C2   N3     0.00   0.0  0
 Q9P  CONST_05  N9   C10  N5   C4     0.00   0.0  0
 Q9P  CONST_06  C10  N9   N8   C4     0.00   0.0  0
 Q9P  CONST_07  C6   C7   N8   C4     0.00   0.0  0
 Q9P  CONST_08  C6   C2   N3   C4     0.00   0.0  0
 Q9P  CONST_09  N9   N8   C7   C6   180.00   0.0  0
 Q9P  CONST_10  C10  N9   N8   C7   180.00   0.0  0
 Q9P  CONST_11  N5   C4   N8   C7   180.00   0.0  0
 Q9P  CONST_12  N8   C4   N5   C10    0.00   0.0  0
 Q9P  CONST_13  C16  C17  C18  C13    0.00   0.0  0
 Q9P  CONST_14  C16  C15  C14  C13    0.00   0.0  0
 Q9P  CONST_15  C18  C17  C16  C15    0.00   0.0  0
 Q9P  CONST_16  C18  C13  C14  C15    0.00   0.0  0
 Q9P  CONST_17  C14  C15  C16  C17    0.00   0.0  0
 Q9P  CONST_18  C14  C13  C18  C17    0.00   0.0  0
 Q9P  CONST_19  N5   C10  N9   N8     0.00   0.0  0
 Q9P  CONST_20  C2   N3   C4   N8     0.00   0.0  0
 Q9P  CONST_21  C2   C6   C7   N8     0.00   0.0  0
 Q9P  CONST_22  N5   C4   N8   N9     0.00   0.0  0
 Q9P  CONST_23  C2   N3   C4   N5   180.00   0.0  0
 Q9P  CONST_24  C12  C6   C2   N3   180.00   0.0  0
 Q9P  CONST_25  O11  C7   N8   C4   180.00   0.0  0
 Q9P  CONST_26  CL1  C2   N3   C4   180.00   0.0  0
 Q9P  CONST_27  CL1  C2   C6   C7   180.00   0.0  0
 Q9P  CONST_28  C12  C13  C14  C15  180.00   0.0  0
 Q9P  CONST_29  C12  C13  C18  C17  180.00   0.0  0
 Q9P  CONST_30  N9   N8   C7   O11    0.00   0.0  0
 Q9P  CONST_31  C2   C6   C7   O11  180.00   0.0  0
 Q9P  CONST_32  C12  C6   C7   N8   180.00   0.0  0
 Q9P  CONST_33  H2   C10  N5   C4   180.00   0.0  0
 Q9P  CONST_34  H4   C17  C18  C13  180.00   0.0  0
 Q9P  CONST_35  H3   C15  C14  C13  180.00   0.0  0
 Q9P  CONST_36  H8   C16  C17  C18  180.00   0.0  0
 Q9P  CONST_37  H9   C14  C13  C18  180.00   0.0  0
 Q9P  CONST_38  H7   C18  C17  C16  180.00   0.0  0
 Q9P  Var_01    C18  C13  C12  C6   -48.18  30.0  2
 Q9P  Var_02    C13  C12  C6   C7   106.52  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
 Q9P  plan-1  C13  0.020
 Q9P  plan-1  C15  0.020
 Q9P  plan-1  C17  0.020
 Q9P  plan-1  C12  0.020
 Q9P  plan-1  C18  0.020
 Q9P  plan-1  C16  0.020
 Q9P  plan-1  C14  0.020
 Q9P  plan-1  H3   0.020
 Q9P  plan-1  H4   0.020
 Q9P  plan-1  H7   0.020
 Q9P  plan-1  H8   0.020
 Q9P  plan-1  H9   0.020
 Q9P  plan-2  N3   0.020
 Q9P  plan-2  C4   0.020
 Q9P  plan-2  C6   0.020
 Q9P  plan-2  C7   0.020
 Q9P  plan-2  C10  0.020
 Q9P  plan-2  O11  0.020
 Q9P  plan-2  N8   0.020
 Q9P  plan-2  N9   0.020
 Q9P  plan-2  N5   0.020
 Q9P  plan-2  C2   0.020
 Q9P  plan-2  CL1  0.020
 Q9P  plan-2  C12  0.020
 Q9P  plan-2  H2   0.020

