# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 22:27:35 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: 5H-pyrrolo[2,3-b]pyrazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1ccc2nccnc12
#
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
 36N  36N  5H-pyrrolo[2,3-b]pyrazine  ligand  14  9  .  2022-07-22  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_36N
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
 36N  N3   N  NR15  0  -0.661   1.5293  -1.0389  -0.0243
 36N  C5   C  CR56  0   0.461   0.2302  -0.6479  -0.0196
 36N  C6   C  CR56  0   0.142   0.2086   0.7713   0.0120
 36N  C8   C  CR16  0  -0.156  -2.0299   0.6720   0.0013
 36N  C1   C  CR15  0  -0.402   1.5639   1.2092   0.0258
 36N  C2   C  CR15  0   0.001   2.3239   0.0740   0.0025
 36N  N7   N  N     0  -0.385  -0.9452   1.4325   0.0228
 36N  C9   C  CR16  0  -0.126  -1.9831  -0.7267  -0.0300
 36N  N10  N  N     0  -0.383  -0.8446  -1.4090  -0.0409
 36N  H1   H  HNR5  0   0.419   1.8576  -1.9911  -0.0479
 36N  H2   H  HCR6  0   0.263  -2.9905   1.1734   0.0091
 36N  H3   H  HCR5  0   0.261   1.9282   2.2231   0.0498
 36N  H4   H  HCR5  0   0.297   3.3966  -0.0295   0.0027
 36N  H5   H  HCR6  0   0.268  -2.9036  -1.2970  -0.0471

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
 36N  N10  C9  aromatic  1.327  0.020  1.327
 36N  N10  C5  aromatic  1.317  0.020  1.317
 36N  C9   C8  aromatic  1.400  0.020  1.400
 36N  N3   C5  aromatic  1.357  0.020  1.357
 36N  N3   C2  aromatic  1.368  0.020  1.368
 36N  C5   C6  aromatic  1.420  0.020  1.420
 36N  C8   N7  aromatic  1.325  0.020  1.325
 36N  C2   C1  aromatic  1.366  0.020  1.366
 36N  C6   N7  aromatic  1.330  0.020  1.330
 36N  C6   C1  aromatic  1.424  0.020  1.424
 36N  N3   H1  single    0.860  0.020  1.020
 36N  C8   H2  single    0.930  0.020  1.080
 36N  C1   H3  single    0.930  0.020  1.080
 36N  C2   H4  single    0.930  0.020  1.080
 36N  C9   H5  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
 36N  H1   N3   C2   125.46  3.000
 36N  H1   N3   C5   125.76  3.000
 36N  C2   N3   C5   108.77  3.000
 36N  N10  C5   C6   124.44  3.000
 36N  C6   C5   N3   107.62  3.000
 36N  N10  C5   N3   127.94  3.000
 36N  N7   C6   C1   132.27  3.000
 36N  C1   C6   C5   107.04  3.000
 36N  N7   C6   C5   120.68  3.000
 36N  H2   C8   C9   119.48  3.000
 36N  H2   C8   N7   117.39  3.000
 36N  C9   C8   N7   123.13  3.000
 36N  H3   C1   C2   126.45  3.000
 36N  H3   C1   C6   127.67  3.000
 36N  C2   C1   C6   105.88  3.000
 36N  H4   C2   C1   129.30  3.000
 36N  H4   C2   N3   120.01  3.000
 36N  C1   C2   N3   110.68  3.000
 36N  C8   N7   C6   115.14  3.000
 36N  H5   C9   N10  117.28  3.000
 36N  H5   C9   C8   119.87  3.000
 36N  N10  C9   C8   122.85  3.000
 36N  C9   N10  C5   113.75  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
 36N  CONST_01  C9   N10  C5   N3  180.00  0.0  0
 36N  CONST_02  N7   C6   C5   N3  180.00  0.0  0
 36N  CONST_03  C1   C6   C5   N3    0.00  0.0  0
 36N  CONST_04  C6   C1   C2   N3    0.00  0.0  0
 36N  CONST_05  C8   C9   N10  C5    0.00  0.0  0
 36N  CONST_06  C1   C2   N3   C5    0.00  0.0  0
 36N  CONST_07  C8   N7   C6   C5    0.00  0.0  0
 36N  CONST_08  C2   C1   C6   C5    0.00  0.0  0
 36N  CONST_09  C9   N10  C5   C6    0.00  0.0  0
 36N  CONST_10  C2   N3   C5   C6    0.00  0.0  0
 36N  CONST_11  C9   C8   N7   C6    0.00  0.0  0
 36N  CONST_12  C1   C6   N7   C8  180.00  0.0  0
 36N  CONST_13  N10  C5   C6   C1  180.00  0.0  0
 36N  CONST_14  N10  C5   N3   C2  180.00  0.0  0
 36N  CONST_15  N7   C6   C1   C2  180.00  0.0  0
 36N  CONST_16  N10  C9   C8   N7    0.00  0.0  0
 36N  CONST_17  N10  C5   C6   N7    0.00  0.0  0
 36N  CONST_18  H3   C1   C2   N3  180.00  0.0  0
 36N  CONST_19  H5   C9   N10  C5  180.00  0.0  0
 36N  CONST_20  H4   C2   N3   C5  180.00  0.0  0
 36N  CONST_21  H1   N3   C5   C6  180.00  0.0  0
 36N  CONST_22  H2   C8   N7   C6  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
 36N  plan-1  N3   0.020
 36N  plan-1  C5   0.020
 36N  plan-1  C6   0.020
 36N  plan-1  C8   0.020
 36N  plan-1  C1   0.020
 36N  plan-1  C2   0.020
 36N  plan-1  N7   0.020
 36N  plan-1  C9   0.020
 36N  plan-1  N10  0.020
 36N  plan-1  H1   0.020
 36N  plan-1  H2   0.020
 36N  plan-1  H3   0.020
 36N  plan-1  H4   0.020
 36N  plan-1  H5   0.020

