# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 04:05:59 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  28  18  .  2021-08-05  2022-09-22
;
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  -0.066   4.7710  -1.6684  -0.1756
 6T7  C5   C  CR6    0   0.197   1.3007   0.6833   0.0684
 6T7  C6   C  CR6    0   0.558  -1.0508   2.1498   0.2075
 6T7  N1   N  N      0  -0.239   0.1776   0.0900   0.3322
 6T7  C7   C  CR16   0  -0.348   0.2080   2.8030  -0.0601
 6T7  C8   C  CR16   0  -0.234   1.3519   2.0942  -0.1323
 6T7  N2   N  NR6    0  -0.337  -0.9393   0.7873   0.4167
 6T7  C9   C  CH2    0  -0.283  -2.1411  -0.0127   0.6619
 6T7  C10  C  CH2    0  -0.599  -2.7723  -0.4828  -0.6374
 6T7  C11  C  C      0   0.423  -4.0081  -1.3802  -0.4384
 6T7  O1   O  O      0  -0.606  -4.3672  -1.6076   0.7331
 6T7  O2   O  OC    -1  -0.622  -4.5447  -1.8047  -1.4803
 6T7  O    O  O      0  -0.499  -2.1357   2.7170   0.2577
 6T7  C2   C  CR6    0  -0.019   2.5024  -0.1653   0.0100
 6T7  C1   C  CR16   0  -0.166   2.5576  -1.3954   0.6639
 6T7  C3   C  CR16   0  -0.102   3.6274   0.2226  -0.7160
 6T7  N    N  N      0  -0.398   4.7332  -0.5032  -0.8091
 6T7  C    C  CR16   0  -0.313   3.7071  -2.1573   0.5701
 6T7  H3   H  HCR6   0   0.270   5.6877  -2.2408  -0.2625
 6T7  H4   H  HCR6   0   0.292   0.1964   3.8755  -0.1986
 6T7  H5   H  HCR6   0   0.287   2.2928   2.5914  -0.3243
 6T7  H7   H  HCH2   0   0.257  -1.8295  -0.8558   1.2740
 6T7  H6   H  HCH2   0   0.255  -2.8360   0.5853   1.2454
 6T7  H9   H  HCH2   0   0.241  -3.0615   0.3794  -1.2458
 6T7  H8   H  HCH2   0   0.237  -2.0302  -1.0302  -1.2273
 6T7  H1   H  HCR6   0   0.273   1.7144  -1.7431   1.2458
 6T7  H2   H  HCR6   0   0.263   3.6336   1.1594  -1.2634
 6T7  H    H  HCR6   0   0.276   3.7849  -3.1120   1.0714

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    1.297  0.020  1.297
 6T7  C5   C8   single    1.426  0.020  1.426
 6T7  N1   N2   single    1.319  0.020  1.319
 6T7  C8   C7   double    1.348  0.020  1.348
 6T7  O1   C11  deloc     1.246  0.020  1.246
 6T7  C10  C11  single    1.540  0.020  1.540
 6T7  C10  C9   single    1.519  0.020  1.519
 6T7  N2   C9   single    1.464  0.020  1.464
 6T7  N2   C6   single    1.383  0.020  1.383
 6T7  C11  O2   deloc     1.246  0.020  1.246
 6T7  C7   C6   single    1.443  0.020  1.443
 6T7  C6   O    double    1.225  0.020  1.225
 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  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    116.70  3.000
 6T7  C    C4   N    122.95  3.000
 6T7  C2   C5   C8   122.37  3.000
 6T7  C8   C5   N1   120.81  3.000
 6T7  C2   C5   N1   116.82  3.000
 6T7  O    C6   N2   121.42  3.000
 6T7  O    C6   C7   124.78  3.000
 6T7  N2   C6   C7   113.80  3.000
 6T7  N2   N1   C5   120.28  3.000
 6T7  H4   C7   C8   121.59  3.000
 6T7  H4   C7   C6   117.60  3.000
 6T7  C8   C7   C6   120.82  3.000
 6T7  H5   C8   C7   120.41  3.000
 6T7  H5   C8   C5   120.74  3.000
 6T7  C7   C8   C5   118.84  3.000
 6T7  C9   N2   N1   114.62  3.000
 6T7  C9   N2   C6   119.83  3.000
 6T7  N1   N2   C6   125.40  3.000
 6T7  H6   C9   H7   107.92  3.000
 6T7  H6   C9   C10  111.33  3.000
 6T7  H7   C9   C10  111.14  3.000
 6T7  H6   C9   N2   108.30  3.000
 6T7  H7   C9   N2   106.42  3.000
 6T7  C10  C9   N2   111.52  3.000
 6T7  H8   C10  H9   105.87  3.000
 6T7  H8   C10  C11  108.80  3.000
 6T7  H9   C10  C11  108.60  3.000
 6T7  H8   C10  C9   109.51  3.000
 6T7  H9   C10  C9   109.97  3.000
 6T7  C11  C10  C9   113.78  3.000
 6T7  O2   C11  O1   126.84  3.000
 6T7  O2   C11  C10  115.84  3.000
 6T7  O1   C11  C10  117.32  3.000
 6T7  C3   C2   C1   117.25  3.000
 6T7  C3   C2   C5   121.27  3.000
 6T7  C1   C2   C5   121.48  3.000
 6T7  H1   C1   C    120.49  3.000
 6T7  H1   C1   C2   120.33  3.000
 6T7  C    C1   C2   119.17  3.000
 6T7  H2   C3   N    115.62  3.000
 6T7  H2   C3   C2   120.50  3.000
 6T7  N    C3   C2   123.87  3.000
 6T7  C3   N    C4   118.09  3.000
 6T7  H    C    C1   121.01  3.000
 6T7  H    C    C4   120.32  3.000
 6T7  C1   C    C4   118.67  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  Var_01    C1   C2   C5   N1  -23.08  30.0  2
 6T7  Var_02    C10  C9   N2   C6   87.12  30.0  3
 6T7  Var_03    C11  C10  C9   N2  177.54  30.0  1
 6T7  Var_04    O1   C11  C10  C9    1.01  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

