# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 10:26:23 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 4-aminocinnoline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1nnc2ccccc2c1N
#
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
 4RU  4RU  4-aminocinnoline-3-carboxamide  ligand  22  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4RU
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
 4RU  N1   N  NH2   0  -0.806   3.5054  -1.1116   0.0226
 4RU  C4   C  CR6   0  -0.043   1.2991  -0.1907   0.0011
 4RU  C7   C  CR66  0   0.161  -1.2880  -0.8502  -0.0107
 4RU  C8   C  CR16  0  -0.286  -2.6341  -1.2708  -0.0162
 4RU  C10  C  CR16  0  -0.243  -3.3465   1.0278  -0.0364
 4RU  C13  C  CR6   0   0.366   0.3971   0.8907  -0.0149
 4RU  C2   C  C     0   0.533   2.7733   0.0057   0.0093
 4RU  O3   O  O     0  -0.508   3.2759   1.1309   0.0033
 4RU  N5   N  N     0  -0.273   0.8937  -1.4680   0.0092
 4RU  N6   N  N     0  -0.315  -0.3330  -1.8215   0.0033
 4RU  C9   C  CR16  0  -0.248  -3.6443  -0.3482  -0.0292
 4RU  C11  C  CR16  0  -0.298  -2.0454   1.4571  -0.0315
 4RU  C12  C  CR66  0   0.079  -0.9878   0.5249  -0.0195
 4RU  N14  N  NH2   0  -0.846   0.7846   2.1606  -0.0242
 4RU  H1   H  HNH2  0   0.409   3.0636  -2.0155   0.0293
 4RU  H2   H  HNH2  0   0.404   4.5099  -1.0567   0.0307
 4RU  H3   H  HCR6  0   0.270  -2.8395  -2.3334  -0.0096
 4RU  H4   H  HCR6  0   0.274  -4.1502   1.7512  -0.0456
 4RU  H5   H  HCR6  0   0.272  -4.6766  -0.6721  -0.0337
 4RU  H6   H  HCR6  0   0.261  -1.8528   2.5215  -0.0367
 4RU  H7   H  HNH2  0   0.416   0.1299   2.9219  -0.0450
 4RU  H8   H  HNH2  0   0.423   1.7733   2.3638  -0.0240

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
 4RU  N14  C13  single    1.328  0.020  1.328
 4RU  C11  C10  aromatic  1.370  0.020  1.370
 4RU  C11  C12  aromatic  1.410  0.020  1.410
 4RU  C10  C9   aromatic  1.408  0.020  1.408
 4RU  O3   C2   double    1.232  0.020  1.232
 4RU  C13  C12  aromatic  1.432  0.020  1.432
 4RU  C13  C4   aromatic  1.408  0.020  1.408
 4RU  C12  C7   aromatic  1.408  0.020  1.408
 4RU  C2   C4   single    1.487  0.020  1.487
 4RU  C2   N1   single    1.336  0.020  1.336
 4RU  C9   C8   aromatic  1.368  0.020  1.368
 4RU  C4   N5   aromatic  1.340  0.020  1.340
 4RU  C7   C8   aromatic  1.410  0.020  1.410
 4RU  C7   N6   aromatic  1.362  0.020  1.362
 4RU  N5   N6   aromatic  1.277  0.020  1.277
 4RU  N1   H1   single    0.860  0.020  1.020
 4RU  N1   H2   single    0.860  0.020  1.020
 4RU  C8   H3   single    0.930  0.020  1.080
 4RU  C10  H4   single    0.930  0.020  1.080
 4RU  C9   H5   single    0.930  0.020  1.080
 4RU  C11  H6   single    0.930  0.020  1.080
 4RU  N14  H7   single    0.860  0.020  1.020
 4RU  N14  H8   single    0.860  0.020  1.020

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
 4RU  H2   N1   H1   119.17  3.000
 4RU  H2   N1   C2   120.11  3.000
 4RU  H1   N1   C2   120.72  3.000
 4RU  N5   C4   C2   115.20  3.000
 4RU  N5   C4   C13  122.56  3.000
 4RU  C2   C4   C13  122.25  3.000
 4RU  C12  C7   N6   123.17  3.000
 4RU  N6   C7   C8   117.16  3.000
 4RU  C12  C7   C8   119.67  3.000
 4RU  H3   C8   C9   121.47  3.000
 4RU  H3   C8   C7   118.29  3.000
 4RU  C9   C8   C7   120.24  3.000
 4RU  H4   C10  C11  119.76  3.000
 4RU  H4   C10  C9   119.78  3.000
 4RU  C11  C10  C9   120.47  3.000
 4RU  N14  C13  C12  121.76  3.000
 4RU  C12  C13  C4   115.04  3.000
 4RU  N14  C13  C4   123.20  3.000
 4RU  O3   C2   C4   121.66  3.000
 4RU  C4   C2   N1   115.65  3.000
 4RU  O3   C2   N1   122.69  3.000
 4RU  N6   N5   C4   123.68  3.000
 4RU  N5   N6   C7   118.44  3.000
 4RU  H5   C9   C10  119.63  3.000
 4RU  H5   C9   C8   120.17  3.000
 4RU  C10  C9   C8   120.19  3.000
 4RU  H6   C11  C12  121.14  3.000
 4RU  H6   C11  C10  118.51  3.000
 4RU  C12  C11  C10  120.35  3.000
 4RU  C11  C12  C13  123.81  3.000
 4RU  C13  C12  C7   117.11  3.000
 4RU  C11  C12  C7   119.08  3.000
 4RU  H8   N14  H7   119.08  3.000
 4RU  H8   N14  C13  118.57  3.000
 4RU  H7   N14  C13  122.34  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
 4RU  CONST_01  C11  C12  C13  C4    180.00   0.0  0
 4RU  CONST_02  C7   C12  C13  C4      0.00   0.0  0
 4RU  CONST_03  C7   N6   N5   C4      0.00   0.0  0
 4RU  CONST_04  C10  C11  C12  C7      0.00   0.0  0
 4RU  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 4RU  CONST_06  C11  C10  C9   C8      0.00   0.0  0
 4RU  CONST_07  C11  C12  C7   C8      0.00   0.0  0
 4RU  CONST_08  C13  C12  C7   C8    180.00   0.0  0
 4RU  CONST_09  N5   N6   C7   C8    180.00   0.0  0
 4RU  CONST_10  C13  C12  C11  C10   180.00   0.0  0
 4RU  CONST_11  N6   C7   C12  C13     0.00   0.0  0
 4RU  CONST_12  N6   N5   C4   C13     0.00   0.0  0
 4RU  CONST_13  C12  C13  C4   N5      0.00   0.0  0
 4RU  CONST_14  C12  C7   N6   N5      0.00   0.0  0
 4RU  CONST_15  C11  C12  C7   N6    180.00   0.0  0
 4RU  CONST_16  C9   C8   C7   N6    180.00   0.0  0
 4RU  CONST_17  C12  C11  C10  C9      0.00   0.0  0
 4RU  CONST_18  C12  C7   C8   C9      0.00   0.0  0
 4RU  CONST_19  N14  C13  C12  C7    180.00   0.0  0
 4RU  CONST_20  C12  C13  C4   C2    180.00   0.0  0
 4RU  CONST_21  N6   N5   C4   C2    180.00   0.0  0
 4RU  CONST_22  N14  C13  C4   N5    180.00   0.0  0
 4RU  CONST_23  N14  C13  C12  C11     0.00   0.0  0
 4RU  CONST_24  H6   C11  C12  C7    180.00   0.0  0
 4RU  CONST_25  H5   C9   C8   C7    180.00   0.0  0
 4RU  CONST_26  H4   C10  C9   C8    180.00   0.0  0
 4RU  CONST_27  H3   C8   C9   C10   180.00   0.0  0
 4RU  CONST_28  H7   N14  C13  C4    180.00   0.0  0
 4RU  CONST_29  H8   N14  C13  C4      0.00   0.0  0
 4RU  CONST_30  H1   N1   C2   C4      0.00   0.0  0
 4RU  CONST_31  H2   N1   C2   C4    180.00   0.0  0
 4RU  Var_01    C13  C4   C2   N1   -179.91  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
 4RU  plan-1  C4   0.020
 4RU  plan-1  C7   0.020
 4RU  plan-1  C8   0.020
 4RU  plan-1  C10  0.020
 4RU  plan-1  C13  0.020
 4RU  plan-1  C2   0.020
 4RU  plan-1  N5   0.020
 4RU  plan-1  N6   0.020
 4RU  plan-1  C9   0.020
 4RU  plan-1  C11  0.020
 4RU  plan-1  C12  0.020
 4RU  plan-1  N14  0.020
 4RU  plan-1  H3   0.020
 4RU  plan-1  H4   0.020
 4RU  plan-1  H5   0.020
 4RU  plan-1  H6   0.020
 4RU  plan-2  N1   0.020
 4RU  plan-2  C4   0.020
 4RU  plan-2  C2   0.020
 4RU  plan-2  O3   0.020
 4RU  plan-2  H1   0.020
 4RU  plan-2  H2   0.020
 4RU  plan-3  C13  0.020
 4RU  plan-3  N14  0.020
 4RU  plan-3  H7   0.020
 4RU  plan-3  H8   0.020

