# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 21:53:22 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cncc(NCc2occc2)n1
#
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
 77O  77O  6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine  ligand  22  14  .  2022-07-23  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_77O
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
 77O  C5   C   CR16  0  -0.168  -1.0815   1.7492   0.0586
 77O  C6   C   CR6   0   0.478  -0.6907   0.3967  -0.0662
 77O  C8   C   CH2   0  -0.363   1.6973   0.9199  -0.3949
 77O  C10  C   CR15  0  -0.371   3.9632  -0.0507  -1.2042
 77O  CL1  CL  CL    0  -0.104  -4.0534  -1.4506   0.1709
 77O  C2   C   CR6   0   0.126  -2.8610  -0.1946   0.1340
 77O  C3   C   CR16  0  -0.104  -3.2631   1.1225   0.2790
 77O  N4   N   N     0  -0.337  -2.3424   2.0784   0.2322
 77O  N7   N   NH1   0  -0.667   0.5902   0.0053  -0.2081
 77O  C9   C   CR5   0   0.336   2.9945   0.2084  -0.2938
 77O  C11  C   CR15  0  -0.330   4.9804  -0.7765  -0.5118
 77O  C12  C   CR15  0  -0.006   4.5435  -0.9023   0.7620
 77O  O13  O   O     0  -0.405   3.3419  -0.3074   0.9066
 77O  N14  N   N     0  -0.402  -1.6183  -0.5632  -0.0343
 77O  H1   H   HCR6  0   0.284  -0.3610   2.5553   0.0102
 77O  H2   H   HCH2  0   0.269   1.6568   1.4160  -1.3703
 77O  H3   H   HCH2  0   0.271   1.6472   1.7070   0.3629
 77O  H5   H   HCR6  0   0.284  -4.2989   1.3994   0.4210
 77O  H6   H   HNH1  0   0.399   0.7292  -0.9597  -0.4661
 77O  H7   H   HCR5  0   0.266   5.9072  -1.1528  -0.9123
 77O  H8   H   HCR5  0   0.280   4.9605  -1.3693   1.6394
 77O  H4   H   HCR5  0   0.267   3.9539   0.2385  -2.2428

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
 77O  C11  C12  aromatic  1.352  0.020  1.352
 77O  C11  C10  aromatic  1.429  0.020  1.429
 77O  C12  O13  aromatic  1.349  0.020  1.349
 77O  C10  C9   aromatic  1.354  0.020  1.354
 77O  O13  C9   aromatic  1.352  0.020  1.352
 77O  C9   C8   single    1.483  0.020  1.483
 77O  C8   N7   single    1.448  0.020  1.448
 77O  N7   C6   single    1.347  0.020  1.347
 77O  C6   N14  aromatic  1.335  0.020  1.335
 77O  C6   C5   aromatic  1.413  0.020  1.413
 77O  N14  C2   aromatic  1.307  0.020  1.307
 77O  C5   N4   aromatic  1.315  0.020  1.315
 77O  C2   CL1  single    1.732  0.020  1.732
 77O  C2   C3   aromatic  1.385  0.020  1.385
 77O  N4   C3   aromatic  1.328  0.020  1.328
 77O  C5   H1   single    0.930  0.020  1.080
 77O  C8   H2   single    0.970  0.020  1.090
 77O  C8   H3   single    0.970  0.020  1.090
 77O  C10  H4   single    0.930  0.020  1.080
 77O  C3   H5   single    0.930  0.020  1.080
 77O  N7   H6   single    0.860  0.020  1.020
 77O  C11  H7   single    0.930  0.020  1.080
 77O  C12  H8   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
 77O  H1   C5   N4   117.26  3.000
 77O  H1   C5   C6   121.65  3.000
 77O  N4   C5   C6   121.09  3.000
 77O  N14  C6   N7   117.02  3.000
 77O  N14  C6   C5   119.59  3.000
 77O  N7   C6   C5   123.39  3.000
 77O  H3   C8   H2   106.82  3.000
 77O  H3   C8   C9   109.76  3.000
 77O  H2   C8   C9   108.09  3.000
 77O  H3   C8   N7   109.27  3.000
 77O  H2   C8   N7   111.89  3.000
 77O  C9   C8   N7   110.91  3.000
 77O  H4   C10  C11  127.53  3.000
 77O  H4   C10  C9   126.17  3.000
 77O  C11  C10  C9   106.30  3.000
 77O  N14  C2   C3   123.90  3.000
 77O  C3   C2   CL1  119.18  3.000
 77O  N14  C2   CL1  116.91  3.000
 77O  H5   C3   N4   118.97  3.000
 77O  H5   C3   C2   122.37  3.000
 77O  N4   C3   C2   118.66  3.000
 77O  C3   N4   C5   119.30  3.000
 77O  H6   N7   C8   117.77  3.000
 77O  H6   N7   C6   115.86  3.000
 77O  C8   N7   C6   123.86  3.000
 77O  O13  C9   C10  109.88  3.000
 77O  O13  C9   C8   117.93  3.000
 77O  C10  C9   C8   132.19  3.000
 77O  H7   C11  C12  126.55  3.000
 77O  H7   C11  C10  127.57  3.000
 77O  C12  C11  C10  105.88  3.000
 77O  H8   C12  O13  116.65  3.000
 77O  H8   C12  C11  132.99  3.000
 77O  O13  C12  C11  110.35  3.000
 77O  C12  O13  C9   107.58  3.000
 77O  C2   N14  C6   117.44  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
 77O  CONST_01  C2   N14  C6   C5     0.00   0.0  0
 77O  CONST_02  C2   C3   N4   C5     0.00   0.0  0
 77O  CONST_03  C3   C2   N14  C6     0.00   0.0  0
 77O  CONST_04  C3   N4   C5   C6     0.00   0.0  0
 77O  CONST_05  O13  C12  C11  C10    0.00   0.0  0
 77O  CONST_06  C12  O13  C9   C10    0.00   0.0  0
 77O  CONST_07  N14  C6   C5   N4     0.00   0.0  0
 77O  CONST_08  N14  C2   C3   N4     0.00   0.0  0
 77O  CONST_09  C12  C11  C10  C9     0.00   0.0  0
 77O  CONST_10  C11  C12  O13  C9     0.00   0.0  0
 77O  CONST_11  O13  C9   C10  C11    0.00   0.0  0
 77O  CONST_12  CL1  C2   N14  C6   180.00   0.0  0
 77O  CONST_13  C11  C10  C9   C8   180.00   0.0  0
 77O  CONST_14  C12  O13  C9   C8   180.00   0.0  0
 77O  CONST_15  N4   C3   C2   CL1  180.00   0.0  0
 77O  CONST_16  N7   C6   N14  C2   180.00   0.0  0
 77O  CONST_17  N7   C6   C5   N4   180.00   0.0  0
 77O  CONST_18  H5   C3   N4   C5   180.00   0.0  0
 77O  CONST_19  H8   C12  C11  C10  180.00   0.0  0
 77O  CONST_20  H1   C5   N4   C3   180.00   0.0  0
 77O  CONST_21  H7   C11  C10  C9   180.00   0.0  0
 77O  CONST_22  H4   C10  C11  C12  180.00   0.0  0
 77O  CONST_23  C8   N7   C6   C5     0.00   0.0  0
 77O  CONST_24  N14  C6   N7   C8   180.00   0.0  0
 77O  CONST_25  H6   N7   C6   C5   180.00   0.0  0
 77O  Var_01    C9   C8   N7   C6   170.58  30.0  2
 77O  Var_02    N7   C8   C9   C10  113.23  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
 77O  plan-1  C8   0.020
 77O  plan-1  C10  0.020
 77O  plan-1  C9   0.020
 77O  plan-1  C11  0.020
 77O  plan-1  C12  0.020
 77O  plan-1  O13  0.020
 77O  plan-1  H7   0.020
 77O  plan-1  H8   0.020
 77O  plan-1  H4   0.020
 77O  plan-2  C5   0.020
 77O  plan-2  C6   0.020
 77O  plan-2  CL1  0.020
 77O  plan-2  C2   0.020
 77O  plan-2  C3   0.020
 77O  plan-2  N4   0.020
 77O  plan-2  N7   0.020
 77O  plan-2  N14  0.020
 77O  plan-2  H1   0.020
 77O  plan-2  H5   0.020
 77O  plan-3  C6   0.020
 77O  plan-3  C8   0.020
 77O  plan-3  N7   0.020
 77O  plan-3  H6   0.020

