# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 08:50:08 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 3-(6-oxidanylidene-3-pyridin-3-yl-pyridazin-1-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCN1N=C(C=CC1=O)c2cccnc2
#
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
 6T7  6T7  '3-(6-oxidanylidene-3-pyridin-3-yl-pyridazin-1-yl)propanoic acid'  ligand  29  18  .  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_6T7
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
 6T7  C4   C  CR16  0  -0.064   4.8110  -1.6512   0.0398
 6T7  C5   C  CR6   0   0.202   1.3062   0.6605  -0.0125
 6T7  C6   C  CR6   0   0.564  -1.0620   2.1093  -0.0332
 6T7  N1   N  N     0  -0.238   0.2019   0.1014   0.3715
 6T7  C7   C  CR16  0  -0.344   0.1784   2.7256  -0.4403
 6T7  C8   C  CR16  0  -0.233   1.3282   2.0241  -0.4378
 6T7  N2   N  NR6   0  -0.345  -0.9228   0.7958   0.3766
 6T7  C9   C  CH2   0  -0.288  -2.1020   0.0474   0.7951
 6T7  C10  C  CH2   0  -0.594  -2.8026  -0.5655  -0.4085
 6T7  C11  C  C     0   0.558  -4.0120  -1.3641  -0.0119
 6T7  O1   O  O     0  -0.443  -4.4097  -1.4926   1.1189
 6T7  O2   O  OH1   0  -0.592  -4.6032  -1.9167  -1.0632
 6T7  O    O  O     0  -0.493  -2.1558   2.6590  -0.0399
 6T7  C2   C  CR6   0  -0.019   2.5144  -0.1811  -0.0019
 6T7  C1   C  CR16  0  -0.163   2.4320  -1.5712  -0.0710
 6T7  C3   C  CR16  0  -0.101   3.7868   0.3794   0.0920
 6T7  N    N  N     0  -0.398   4.9068  -0.3299   0.1116
 6T7  C    C  CR16  0  -0.313   3.5958  -2.3165  -0.0492
 6T7  H3   H  HCR6  0   0.271   5.7411  -2.2084   0.0531
 6T7  H4   H  HCR6  0   0.296   0.1422   3.7564  -0.7652
 6T7  H5   H  HCR6  0   0.290   2.2493   2.4818  -0.7715
 6T7  H7   H  HCH2  0   0.282  -1.7607  -0.7219   1.4831
 6T7  H6   H  HCH2  0   0.277  -2.7653   0.7177   1.3364
 6T7  H9   H  HCH2  0   0.298  -3.1169   0.2135  -1.1080
 6T7  H8   H  HCH2  0   0.294  -2.1155  -1.2137  -0.9597
 6T7  H10  H  HOH1  0   0.482  -5.3862  -2.4130  -0.7813
 6T7  H1   H  HCR6  0   0.273   1.4696  -2.0589  -0.1521
 6T7  H2   H  HCR6  0   0.264   3.9114   1.4540   0.1703
 6T7  H    H  HCR6  0   0.277   3.5673  -3.3956  -0.1065

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
 6T7  C4   C    aromatic  1.388  0.020  1.388
 6T7  C4   N    aromatic  1.327  0.020  1.327
 6T7  C    C1   aromatic  1.382  0.020  1.382
 6T7  N    C3   aromatic  1.326  0.020  1.326
 6T7  C1   C2   aromatic  1.394  0.020  1.394
 6T7  C3   C2   aromatic  1.394  0.020  1.394
 6T7  C2   C5   single    1.472  0.020  1.472
 6T7  C5   N1   double    1.296  0.020  1.296
 6T7  C5   C8   single    1.428  0.020  1.428
 6T7  N1   N2   single    1.322  0.020  1.322
 6T7  C8   C7   double    1.347  0.020  1.347
 6T7  O1   C11  double    1.206  0.020  1.206
 6T7  C10  C11  single    1.503  0.020  1.503
 6T7  C10  C9   single    1.522  0.020  1.522
 6T7  N2   C9   single    1.458  0.020  1.458
 6T7  N2   C6   single    1.383  0.020  1.383
 6T7  C11  O2   single    1.327  0.020  1.327
 6T7  C7   C6   single    1.444  0.020  1.444
 6T7  C6   O    double    1.224  0.020  1.224
 6T7  C4   H3   single    0.930  0.020  1.080
 6T7  C7   H4   single    0.930  0.020  1.080
 6T7  C8   H5   single    0.930  0.020  1.080
 6T7  C9   H7   single    0.970  0.020  1.090
 6T7  C9   H6   single    0.970  0.020  1.090
 6T7  C10  H9   single    0.970  0.020  1.090
 6T7  C10  H8   single    0.970  0.020  1.090
 6T7  O2   H10  single    0.850  0.020  0.980
 6T7  C1   H1   single    0.930  0.020  1.080
 6T7  C3   H2   single    0.930  0.020  1.080
 6T7  C    H    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
 6T7  H3   C4   C    120.35  3.000
 6T7  H3   C4   N    116.69  3.000
 6T7  C    C4   N    122.96  3.000
 6T7  C2   C5   C8   122.35  3.000
 6T7  C8   C5   N1   120.88  3.000
 6T7  C2   C5   N1   116.77  3.000
 6T7  O    C6   N2   121.21  3.000
 6T7  O    C6   C7   125.06  3.000
 6T7  N2   C6   C7   113.74  3.000
 6T7  N2   N1   C5   119.97  3.000
 6T7  H4   C7   C8   121.71  3.000
 6T7  H4   C7   C6   117.58  3.000
 6T7  C8   C7   C6   120.70  3.000
 6T7  H5   C8   C7   120.40  3.000
 6T7  H5   C8   C5   120.60  3.000
 6T7  C7   C8   C5   118.98  3.000
 6T7  C9   N2   N1   114.81  3.000
 6T7  C9   N2   C6   119.41  3.000
 6T7  N1   N2   C6   125.70  3.000
 6T7  H6   C9   H7   108.22  3.000
 6T7  H6   C9   C10  111.18  3.000
 6T7  H7   C9   C10  111.10  3.000
 6T7  H6   C9   N2   108.66  3.000
 6T7  H7   C9   N2   106.92  3.000
 6T7  C10  C9   N2   110.62  3.000
 6T7  H8   C10  H9   106.29  3.000
 6T7  H8   C10  C11  108.88  3.000
 6T7  H9   C10  C11  108.44  3.000
 6T7  H8   C10  C9   110.37  3.000
 6T7  H9   C10  C9   110.58  3.000
 6T7  C11  C10  C9   112.08  3.000
 6T7  O2   C11  O1   123.49  3.000
 6T7  O2   C11  C10  111.77  3.000
 6T7  O1   C11  C10  124.73  3.000
 6T7  H10  O2   C11  110.06  3.000
 6T7  C3   C2   C1   117.28  3.000
 6T7  C3   C2   C5   121.32  3.000
 6T7  C1   C2   C5   121.40  3.000
 6T7  H1   C1   C    120.47  3.000
 6T7  H1   C1   C2   120.38  3.000
 6T7  C    C1   C2   119.14  3.000
 6T7  H2   C3   N    115.59  3.000
 6T7  H2   C3   C2   120.55  3.000
 6T7  N    C3   C2   123.86  3.000
 6T7  C3   N    C4   118.10  3.000
 6T7  H    C    C1   121.01  3.000
 6T7  H    C    C4   120.33  3.000
 6T7  C1   C    C4   118.66  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
 6T7  CONST_01  C2   C1   C    C4     0.00   0.0  0
 6T7  CONST_02  C2   C3   N    C4     0.00   0.0  0
 6T7  CONST_03  N    C4   C    C1     0.00   0.0  0
 6T7  CONST_04  N    C3   C2   C1     0.00   0.0  0
 6T7  CONST_05  C    C4   N    C3     0.00   0.0  0
 6T7  CONST_06  C    C1   C2   C3     0.00   0.0  0
 6T7  CONST_07  C    C1   C2   C5   180.00   0.0  0
 6T7  CONST_08  N    C3   C2   C5   180.00   0.0  0
 6T7  CONST_09  C7   C6   N2   N1     0.00   0.0  0
 6T7  CONST_10  O    C6   N2   N1   180.00   0.0  0
 6T7  CONST_11  C9   N2   C6   C7   180.00   0.0  0
 6T7  CONST_12  H1   C1   C    C4   180.00   0.0  0
 6T7  CONST_13  H2   C3   N    C4   180.00   0.0  0
 6T7  CONST_14  H    C    C1   C2   180.00   0.0  0
 6T7  CONST_15  H3   C4   C    C1   180.00   0.0  0
 6T7  CONST_16  O    C6   N2   C9     0.00   0.0  0
 6T7  CONST_17  H10  O2   C11  C10  180.00   0.0  0
 6T7  Var_01    C1   C2   C5   N1    23.19  30.0  2
 6T7  Var_02    C10  C9   N2   C6    85.00  30.0  3
 6T7  Var_03    C11  C10  C9   N2   179.07  30.0  1
 6T7  Var_04    O1   C11  C10  C9     1.39  30.0  3

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
 6T7  plan-1  C4   0.020
 6T7  plan-1  C5   0.020
 6T7  plan-1  C2   0.020
 6T7  plan-1  C1   0.020
 6T7  plan-1  C3   0.020
 6T7  plan-1  N    0.020
 6T7  plan-1  C    0.020
 6T7  plan-1  H3   0.020
 6T7  plan-1  H1   0.020
 6T7  plan-1  H2   0.020
 6T7  plan-1  H    0.020
 6T7  plan-2  C5   0.020
 6T7  plan-2  C6   0.020
 6T7  plan-2  N1   0.020
 6T7  plan-2  C7   0.020
 6T7  plan-2  C8   0.020
 6T7  plan-2  N2   0.020
 6T7  plan-2  C9   0.020
 6T7  plan-2  O    0.020
 6T7  plan-2  C2   0.020
 6T7  plan-2  H4   0.020
 6T7  plan-2  H5   0.020
 6T7  plan-3  C10  0.020
 6T7  plan-3  C11  0.020
 6T7  plan-3  O1   0.020
 6T7  plan-3  O2   0.020
 6T7  plan-3  H10  0.020

