# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 00:47:53 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: 7H-pyrrolo[2,3-d]pyrimidin-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ncnc2[nH]ccc12
#
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
 7HX  7HX  7H-pyrrolo[2,3-d]pyrimidin-4-ol  ligand  15  10  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7HX
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
 7HX  O6  O  OH1   0  -0.584  -1.9376   1.7155  -0.2409
 7HX  C6  C  CR6   0   0.473  -1.2449   0.5869  -0.1383
 7HX  N1  N  N     0  -0.451  -1.9609  -0.5182  -0.0883
 7HX  C2  C  CR16  0   0.040  -1.3185  -1.6852   0.0124
 7HX  N3  N  N     0  -0.438  -0.0187  -1.8844   0.0698
 7HX  C4  C  CR56  0   0.496   0.6872  -0.7559   0.0183
 7HX  C5  C  CR56  0  -0.179   0.1511   0.5389  -0.0864
 7HX  N9  N  NR15  0  -0.655   2.0326  -0.6369   0.0546
 7HX  C8  C  CR15  0  -0.004   2.3725   0.6901  -0.0223
 7HX  C7  C  CR15  0  -0.422   1.2472   1.4539  -0.1111
 7HX  H2  H  HCR6  0   0.257  -1.9483  -2.5671   0.0507
 7HX  H3  H  HNR5  0   0.418   2.6837  -1.4016   0.1340
 7HX  H4  H  HCR5  0   0.294   3.4076   0.9882  -0.0078
 7HX  H5  H  HCR5  0   0.264   1.2181   2.5292  -0.1820
 7HX  H6  H  HOH1  0   0.489  -1.3539   2.4833  -0.2659

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
 7HX  O6  C6  single    1.328  0.020  1.328
 7HX  C7  C8  aromatic  1.363  0.020  1.363
 7HX  C7  C5  aromatic  1.428  0.020  1.428
 7HX  C8  N9  aromatic  1.372  0.020  1.372
 7HX  C6  C5  aromatic  1.398  0.020  1.398
 7HX  C6  N1  aromatic  1.318  0.020  1.318
 7HX  C5  C4  aromatic  1.405  0.020  1.405
 7HX  N1  C2  aromatic  1.336  0.020  1.336
 7HX  N9  C4  aromatic  1.351  0.020  1.351
 7HX  C4  N3  aromatic  1.332  0.020  1.332
 7HX  C2  N3  aromatic  1.316  0.020  1.316
 7HX  C2  H2  single    0.930  0.020  1.080
 7HX  N9  H3  single    0.860  0.020  1.020
 7HX  C8  H4  single    0.930  0.020  1.080
 7HX  C7  H5  single    0.930  0.020  1.080
 7HX  O6  H6  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
 7HX  H6  O6  C6  111.26  3.000
 7HX  C5  C6  N1  120.83  3.000
 7HX  N1  C6  O6  115.60  3.000
 7HX  C5  C6  O6  123.57  3.000
 7HX  C2  N1  C6  118.31  3.000
 7HX  H2  C2  N3  116.67  3.000
 7HX  H2  C2  N1  115.71  3.000
 7HX  N3  C2  N1  127.61  3.000
 7HX  C4  N3  C2  113.17  3.000
 7HX  N9  C4  C5  107.50  3.000
 7HX  N9  C4  N3  126.96  3.000
 7HX  C5  C4  N3  125.54  3.000
 7HX  C7  C5  C4  107.39  3.000
 7HX  C4  C5  C6  114.54  3.000
 7HX  C7  C5  C6  138.07  3.000
 7HX  H3  N9  C8  125.34  3.000
 7HX  H3  N9  C4  125.36  3.000
 7HX  C8  N9  C4  109.29  3.000
 7HX  H4  C8  C7  129.72  3.000
 7HX  H4  C8  N9  120.33  3.000
 7HX  C7  C8  N9  109.95  3.000
 7HX  H5  C7  C8  125.84  3.000
 7HX  H5  C7  C5  128.28  3.000
 7HX  C8  C7  C5  105.87  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
 7HX  CONST_01  C8  C7  C5  C6  180.00  0.0  0
 7HX  CONST_02  N9  C4  C5  C6  180.00  0.0  0
 7HX  CONST_03  N3  C4  C5  C6    0.00  0.0  0
 7HX  CONST_04  N3  C2  N1  C6    0.00  0.0  0
 7HX  CONST_05  C7  C5  C6  N1  180.00  0.0  0
 7HX  CONST_06  C4  C5  C6  N1    0.00  0.0  0
 7HX  CONST_07  C4  N3  C2  N1    0.00  0.0  0
 7HX  CONST_08  C5  C6  N1  C2    0.00  0.0  0
 7HX  CONST_09  C5  C4  N3  C2    0.00  0.0  0
 7HX  CONST_10  N9  C4  N3  C2  180.00  0.0  0
 7HX  CONST_11  C7  C5  C4  N3  180.00  0.0  0
 7HX  CONST_12  C8  N9  C4  N3  180.00  0.0  0
 7HX  CONST_13  C8  C7  C5  C4    0.00  0.0  0
 7HX  CONST_14  C7  C8  N9  C4    0.00  0.0  0
 7HX  CONST_15  N9  C8  C7  C5    0.00  0.0  0
 7HX  CONST_16  C8  N9  C4  C5    0.00  0.0  0
 7HX  CONST_17  C7  C5  C4  N9    0.00  0.0  0
 7HX  CONST_18  C7  C5  C6  O6    0.00  0.0  0
 7HX  CONST_19  C4  C5  C6  O6  180.00  0.0  0
 7HX  CONST_20  C2  N1  C6  O6  180.00  0.0  0
 7HX  CONST_21  H5  C7  C5  C6    0.00  0.0  0
 7HX  CONST_22  H2  C2  N1  C6  180.00  0.0  0
 7HX  CONST_23  H3  N9  C4  N3    0.00  0.0  0
 7HX  CONST_24  H4  C8  N9  C4  180.00  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
 7HX  plan-1  O6  0.020
 7HX  plan-1  C6  0.020
 7HX  plan-1  N1  0.020
 7HX  plan-1  C2  0.020
 7HX  plan-1  N3  0.020
 7HX  plan-1  C4  0.020
 7HX  plan-1  C5  0.020
 7HX  plan-1  N9  0.020
 7HX  plan-1  C8  0.020
 7HX  plan-1  C7  0.020
 7HX  plan-1  H2  0.020
 7HX  plan-1  H3  0.020
 7HX  plan-1  H4  0.020
 7HX  plan-1  H5  0.020

