# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 08:31:40 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c(C)c2cnnc(Cl)c2c1C
#
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
 7B4  7B4  4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine  ligand  23  13  .  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_7B4
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
 7B4  C4   C   CR6   0  -0.002  -1.5900  -0.3014  -0.0953
 7B4  C5   C   CR56  0   0.091  -0.2245   0.0571  -0.0570
 7B4  C6   C   CR5   0   0.315   0.5422   1.2085  -0.0152
 7B4  N1   N   N     0  -0.274  -2.0246  -1.5134  -0.1319
 7B4  N2   N   NR5   0  -0.495   1.8431   0.7904  -0.0059
 7B4  CL   CL  CL    0  -0.112  -2.8169   0.9249  -0.0972
 7B4  N    N   N     0  -0.291  -1.1645  -2.5651  -0.1357
 7B4  C3   C   CR16  0  -0.135   0.1168  -2.3531  -0.1047
 7B4  C2   C   CR56  0  -0.050   0.6721  -1.0588  -0.0649
 7B4  C1   C   CR5   0   0.319   1.9603  -0.5648  -0.0290
 7B4  C    C   CH3   0  -0.748   3.2599  -1.2808  -0.0080
 7B4  H3   H   HCR6  0   0.269   0.7441  -3.2384  -0.1110
 7B4  H4   H   HCH3  0   0.263   3.8481  -1.0392   0.8790
 7B4  H5   H   HCH3  0   0.266   3.0877  -2.3552  -0.0042
 7B4  H6   H   HCH3  0   0.263   3.8724  -1.0518  -0.8823
 7B4  C7   C   CH3   0  -0.538   2.9751   1.6929   0.0691
 7B4  C8   C   CH3   0  -0.756   0.1895   2.6518   0.0197
 7B4  H1   H   HCH3  0   0.274   3.2155   1.9222   1.1064
 7B4  H2   H   HCH3  0   0.278   3.8409   1.2381  -0.4022
 7B4  H7   H   HCH3  0   0.277   2.7490   2.6172  -0.4543
 7B4  H8   H   HCH3  0   0.261   0.6019   3.1473   0.9009
 7B4  H9   H   HCH3  0   0.261   0.5648   3.1817  -0.8586
 7B4  H10  H   HCH3  0   0.265  -0.8874   2.7824   0.0441

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
 7B4  N2  C6   aromatic  1.366  0.020  1.366
 7B4  N2  C1   aromatic  1.360  0.020  1.360
 7B4  C6  C5   aromatic  1.384  0.020  1.384
 7B4  C1  C    single    1.484  0.020  1.484
 7B4  C1  C2   aromatic  1.380  0.020  1.380
 7B4  C5  C2   aromatic  1.432  0.020  1.432
 7B4  C5  C4   aromatic  1.412  0.020  1.412
 7B4  CL  C4   single    1.735  0.020  1.735
 7B4  C2  C3   aromatic  1.409  0.020  1.409
 7B4  C4  N1   aromatic  1.288  0.020  1.288
 7B4  C3  N    aromatic  1.299  0.020  1.299
 7B4  N1  N    aromatic  1.359  0.020  1.359
 7B4  C3  H3   single    0.930  0.020  1.080
 7B4  C   H4   single    0.970  0.020  1.090
 7B4  C   H5   single    0.970  0.020  1.090
 7B4  C   H6   single    0.970  0.020  1.090
 7B4  N2  C7   single    1.450  0.020  1.450
 7B4  C6  C8   single    1.486  0.020  1.486
 7B4  C7  H1   single    0.970  0.020  1.090
 7B4  C7  H2   single    0.970  0.020  1.090
 7B4  C7  H7   single    0.970  0.020  1.090
 7B4  C8  H8   single    0.970  0.020  1.090
 7B4  C8  H9   single    0.970  0.020  1.090
 7B4  C8  H10  single    0.970  0.020  1.090

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
 7B4  CL   C4  N1  115.25  3.000
 7B4  N1   C4  C5  124.46  3.000
 7B4  CL   C4  C5  120.29  3.000
 7B4  C2   C5  C6  107.56  3.000
 7B4  C2   C5  C4  114.05  3.000
 7B4  C6   C5  C4  138.39  3.000
 7B4  C8   C6  N2  121.53  3.000
 7B4  C8   C6  C5  132.62  3.000
 7B4  N2   C6  C5  105.85  3.000
 7B4  N    N1  C4  120.98  3.000
 7B4  C7   N2  C1  123.62  3.000
 7B4  C7   N2  C6  123.59  3.000
 7B4  C1   N2  C6  112.75  3.000
 7B4  C3   N   N1  119.87  3.000
 7B4  H3   C3  C2  121.45  3.000
 7B4  H3   C3  N   115.91  3.000
 7B4  C2   C3  N   122.64  3.000
 7B4  C1   C2  C3  134.22  3.000
 7B4  C3   C2  C5  118.00  3.000
 7B4  C1   C2  C5  107.79  3.000
 7B4  C    C1  C2  130.18  3.000
 7B4  C2   C1  N2  106.05  3.000
 7B4  C    C1  N2  123.77  3.000
 7B4  H6   C   H5  107.37  3.000
 7B4  H6   C   H4  107.59  3.000
 7B4  H5   C   H4  107.52  3.000
 7B4  H6   C   C1  112.26  3.000
 7B4  H5   C   C1  109.75  3.000
 7B4  H4   C   C1  112.13  3.000
 7B4  H7   C7  H2  108.27  3.000
 7B4  H7   C7  H1  109.01  3.000
 7B4  H2   C7  H1  109.00  3.000
 7B4  H7   C7  N2  110.02  3.000
 7B4  H2   C7  N2  109.84  3.000
 7B4  H1   C7  N2  110.65  3.000
 7B4  H10  C8  H9  107.50  3.000
 7B4  H10  C8  H8  107.58  3.000
 7B4  H9   C8  H8  107.40  3.000
 7B4  H10  C8  C6  110.67  3.000
 7B4  H9   C8  C6  111.76  3.000
 7B4  H8   C8  C6  111.72  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
 7B4  CONST_01  N2  C6  C5  C4  180.00   0.0  0
 7B4  CONST_02  C1  C2  C5  C4  180.00   0.0  0
 7B4  CONST_03  C3  C2  C5  C4    0.00   0.0  0
 7B4  CONST_04  C3  N   N1  C4    0.00   0.0  0
 7B4  CONST_05  C1  N2  C6  C5    0.00   0.0  0
 7B4  CONST_06  N2  C1  C2  C5    0.00   0.0  0
 7B4  CONST_07  N   C3  C2  C5    0.00   0.0  0
 7B4  CONST_08  N   N1  C4  C5    0.00   0.0  0
 7B4  CONST_09  C2  C1  N2  C6    0.00   0.0  0
 7B4  CONST_10  C1  C2  C5  C6    0.00   0.0  0
 7B4  CONST_11  C3  C2  C5  C6  180.00   0.0  0
 7B4  CONST_12  N1  C4  C5  C6  180.00   0.0  0
 7B4  CONST_13  C2  C5  C4  N1    0.00   0.0  0
 7B4  CONST_14  C2  C3  N   N1    0.00   0.0  0
 7B4  CONST_15  C2  C5  C6  N2    0.00   0.0  0
 7B4  CONST_16  C3  C2  C1  N2  180.00   0.0  0
 7B4  CONST_17  C1  C2  C3  N   180.00   0.0  0
 7B4  CONST_18  C8  C6  C5  C4    0.00   0.0  0
 7B4  CONST_19  C7  N2  C6  C5  180.00   0.0  0
 7B4  CONST_20  C   C1  C2  C5  180.00   0.0  0
 7B4  CONST_21  C   C1  N2  C6  180.00   0.0  0
 7B4  CONST_22  CL  C4  C5  C6    0.00   0.0  0
 7B4  CONST_23  C2  C5  C4  CL  180.00   0.0  0
 7B4  CONST_24  N   N1  C4  CL  180.00   0.0  0
 7B4  CONST_25  C   C1  C2  C3    0.00   0.0  0
 7B4  CONST_26  C7  N2  C1  C2  180.00   0.0  0
 7B4  CONST_27  C8  C6  C5  C2  180.00   0.0  0
 7B4  CONST_28  C8  C6  N2  C1  180.00   0.0  0
 7B4  CONST_29  H3  C3  C2  C5  180.00   0.0  0
 7B4  Var_01    H8  C8  C6  C5  121.84  30.0  2
 7B4  Var_02    H1  C7  N2  C6   86.84  30.0  2
 7B4  Var_03    H4  C   C1  N2   58.95  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
 7B4  plan-1  C4  0.020
 7B4  plan-1  C5  0.020
 7B4  plan-1  C6  0.020
 7B4  plan-1  N1  0.020
 7B4  plan-1  N2  0.020
 7B4  plan-1  CL  0.020
 7B4  plan-1  N   0.020
 7B4  plan-1  C3  0.020
 7B4  plan-1  C2  0.020
 7B4  plan-1  C1  0.020
 7B4  plan-1  C   0.020
 7B4  plan-1  H3  0.020
 7B4  plan-1  C7  0.020
 7B4  plan-1  C8  0.020

