# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 08:26:37 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 4-methoxy-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1nncc2c(C)n(C)c(C)c12
#
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
 7B3  7B3  4-methoxy-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine  ligand  27  14  .  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_7B3
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
 7B3  C4   C  CR5   0   0.300  -1.8966  -0.7107   0.0136
 7B3  C5   C  CH3   0  -0.750  -3.1177  -1.5546   0.0124
 7B3  C6   C  CH3   0  -0.536  -3.1386   1.4393  -0.0220
 7B3  N1   N  N     0  -0.294   1.4321  -2.3577   0.0054
 7B3  C7   C  CR5   0   0.320  -0.6691   1.1965  -0.0061
 7B3  C8   C  CH3   0  -0.754  -0.4430   2.6653  -0.0300
 7B3  N2   N  NR5   0  -0.498  -1.9226   0.6531   0.0115
 7B3  C9   C  CR56  0  -0.080   0.2072   0.1282  -0.0030
 7B3  C1   C  CR6   0   0.396   1.6177  -0.0497  -0.0032
 7B3  O    O  O2    0  -0.466   2.3742   1.0446  -0.0051
 7B3  C    C  CH3   0  -0.413   3.7873   0.8844  -0.0000
 7B3  C3   C  CR56  0  -0.040  -0.5638  -1.0699   0.0083
 7B3  C2   C  CR16  0  -0.165   0.1381  -2.2994   0.0105
 7B3  N    N  N     0  -0.355   2.1772  -1.2192   0.0008
 7B3  H1   H  HCH3  0   0.258  -3.7432  -1.3785  -0.8650
 7B3  H2   H  HCH3  0   0.263  -2.8377  -2.6062   0.0061
 7B3  H3   H  HCH3  0   0.258  -3.7393  -1.3893   0.8949
 7B3  H4   H  HCH3  0   0.268  -3.4117   1.6885  -1.0466
 7B3  H5   H  HCH3  0   0.275  -3.9517   0.8812   0.4323
 7B3  H6   H  HCH3  0   0.272  -3.0040   2.3593   0.5406
 7B3  H7   H  HCH3  0   0.255  -0.8106   3.1512   0.8769
 7B3  H8   H  HCH3  0   0.269   0.6186   2.8784  -0.1099
 7B3  H9   H  HCH3  0   0.255  -0.9412   3.1399  -0.8776
 7B3  H10  H  HCH3  0   0.231   4.1285   0.3535   0.8893
 7B3  H11  H  HCH3  0   0.231   4.1348   0.3475  -0.8832
 7B3  H12  H  HCH3  0   0.246   4.1986   1.8904  -0.0019
 7B3  H13  H  HCR6  0   0.255  -0.3815  -3.2521   0.0153

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
 7B3  C   O    single    1.422  0.020  1.422
 7B3  O   C1   single    1.330  0.020  1.330
 7B3  N   C1   aromatic  1.296  0.020  1.296
 7B3  N   N1   aromatic  1.361  0.020  1.361
 7B3  C1  C9   aromatic  1.422  0.020  1.422
 7B3  N1  C2   aromatic  1.295  0.020  1.295
 7B3  C8  C7   single    1.486  0.020  1.486
 7B3  C9  C7   aromatic  1.382  0.020  1.382
 7B3  C9  C3   aromatic  1.425  0.020  1.425
 7B3  C7  N2   aromatic  1.366  0.020  1.366
 7B3  C2  C3   aromatic  1.416  0.020  1.416
 7B3  C3  C4   aromatic  1.380  0.020  1.380
 7B3  N2  C4   aromatic  1.364  0.020  1.364
 7B3  N2  C6   single    1.448  0.020  1.448
 7B3  C4  C5   single    1.484  0.020  1.484
 7B3  C5  H1   single    0.970  0.020  1.090
 7B3  C5  H2   single    0.970  0.020  1.090
 7B3  C5  H3   single    0.970  0.020  1.090
 7B3  C6  H4   single    0.970  0.020  1.090
 7B3  C6  H5   single    0.970  0.020  1.090
 7B3  C6  H6   single    0.970  0.020  1.090
 7B3  C8  H7   single    0.970  0.020  1.090
 7B3  C8  H8   single    0.970  0.020  1.090
 7B3  C8  H9   single    0.970  0.020  1.090
 7B3  C   H10  single    0.970  0.020  1.090
 7B3  C   H11  single    0.970  0.020  1.090
 7B3  C   H12  single    0.970  0.020  1.090
 7B3  C2  H13  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
 7B3  C3   C4  N2   106.18  3.000
 7B3  N2   C4  C5   123.56  3.000
 7B3  C3   C4  C5   130.27  3.000
 7B3  H3   C5  H2   107.30  3.000
 7B3  H3   C5  H1   107.39  3.000
 7B3  H2   C5  H1   107.38  3.000
 7B3  H3   C5  C4   112.42  3.000
 7B3  H2   C5  C4   109.74  3.000
 7B3  H1   C5  C4   112.35  3.000
 7B3  H6   C6  H5   108.14  3.000
 7B3  H6   C6  H4   108.92  3.000
 7B3  H5   C6  H4   108.86  3.000
 7B3  H6   C6  N2   110.10  3.000
 7B3  H5   C6  N2   109.88  3.000
 7B3  H4   C6  N2   110.88  3.000
 7B3  N    N1  C2   120.63  3.000
 7B3  C9   C7  N2   105.92  3.000
 7B3  N2   C7  C8   122.19  3.000
 7B3  C9   C7  C8   131.88  3.000
 7B3  H9   C8  H8   107.69  3.000
 7B3  H9   C8  H7   107.32  3.000
 7B3  H8   C8  H7   107.63  3.000
 7B3  H9   C8  C7   111.88  3.000
 7B3  H8   C8  C7   110.11  3.000
 7B3  H7   C8  C7   112.02  3.000
 7B3  C7   N2  C6   123.64  3.000
 7B3  C6   N2  C4   123.97  3.000
 7B3  C7   N2  C4   112.34  3.000
 7B3  C3   C9  C1   115.57  3.000
 7B3  C3   C9  C7   107.88  3.000
 7B3  C1   C9  C7   136.55  3.000
 7B3  N    C1  O    119.77  3.000
 7B3  N    C1  C9   122.76  3.000
 7B3  O    C1  C9   117.47  3.000
 7B3  C    O   C1   118.19  3.000
 7B3  H12  C   H11  109.50  3.000
 7B3  H12  C   H10  109.49  3.000
 7B3  H11  C   H10  108.73  3.000
 7B3  H12  C   O    105.76  3.000
 7B3  H11  C   O    111.67  3.000
 7B3  H10  C   O    111.63  3.000
 7B3  C2   C3  C9   117.52  3.000
 7B3  C2   C3  C4   134.80  3.000
 7B3  C9   C3  C4   107.68  3.000
 7B3  H13  C2  C3   121.68  3.000
 7B3  H13  C2  N1   116.03  3.000
 7B3  C3   C2  N1   122.29  3.000
 7B3  C1   N   N1   121.23  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
 7B3  CONST_01  C1   C9  C3  C4  180.00   0.0  0
 7B3  CONST_02  C7   C9  C3  C4    0.00   0.0  0
 7B3  CONST_03  N1   C2  C3  C4  180.00   0.0  0
 7B3  CONST_04  C9   C7  N2  C4    0.00   0.0  0
 7B3  CONST_05  C9   C1  N   N1    0.00   0.0  0
 7B3  CONST_06  C9   C3  C2  N1    0.00   0.0  0
 7B3  CONST_07  N    C1  C9  C7  180.00   0.0  0
 7B3  CONST_08  C2   C3  C9  C7  180.00   0.0  0
 7B3  CONST_09  C3   C4  N2  C7    0.00   0.0  0
 7B3  CONST_10  C1   C9  C7  N2  180.00   0.0  0
 7B3  CONST_11  C3   C9  C7  N2    0.00   0.0  0
 7B3  CONST_12  C9   C3  C4  N2    0.00   0.0  0
 7B3  CONST_13  C2   C3  C4  N2  180.00   0.0  0
 7B3  CONST_14  C2   N1  N   C1    0.00   0.0  0
 7B3  CONST_15  C2   C3  C9  C1    0.00   0.0  0
 7B3  CONST_16  N    C1  C9  C3    0.00   0.0  0
 7B3  CONST_17  N    N1  C2  C3    0.00   0.0  0
 7B3  CONST_18  C8   C7  N2  C4  180.00   0.0  0
 7B3  CONST_19  C9   C3  C4  C5  180.00   0.0  0
 7B3  CONST_20  C2   C3  C4  C5    0.00   0.0  0
 7B3  CONST_21  C7   N2  C4  C5  180.00   0.0  0
 7B3  CONST_22  C9   C7  N2  C6  180.00   0.0  0
 7B3  CONST_23  C3   C4  N2  C6  180.00   0.0  0
 7B3  CONST_24  O    C1  N   N1  180.00   0.0  0
 7B3  CONST_25  O    C1  C9  C7    0.00   0.0  0
 7B3  CONST_26  C1   C9  C7  C8    0.00   0.0  0
 7B3  CONST_27  C3   C9  C7  C8  180.00   0.0  0
 7B3  CONST_28  C3   C9  C1  O   180.00   0.0  0
 7B3  CONST_29  H13  C2  C3  C4    0.00   0.0  0
 7B3  Var_01    N    C1  O   C    -0.11  30.0  2
 7B3  Var_02    H4   C6  N2  C4  -92.65  30.0  2
 7B3  Var_03    H7   C8  C7  N2   64.13  30.0  2
 7B3  Var_04    H1   C5  C4  N2   60.14  30.0  2
 7B3  Var_05    H10  C   O   C1  -60.95  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
 7B3  plan-1  C4   0.020
 7B3  plan-1  C5   0.020
 7B3  plan-1  C6   0.020
 7B3  plan-1  N1   0.020
 7B3  plan-1  C7   0.020
 7B3  plan-1  C8   0.020
 7B3  plan-1  N2   0.020
 7B3  plan-1  C9   0.020
 7B3  plan-1  C1   0.020
 7B3  plan-1  O    0.020
 7B3  plan-1  C3   0.020
 7B3  plan-1  C2   0.020
 7B3  plan-1  N    0.020
 7B3  plan-1  H13  0.020

