# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 15:35:49 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(nn1)N2CCN(CC2)c3cccc(C)c3
#
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
 JEN  JEN  3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine  ligand  41  21  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JEN
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
 JEN  C1    C  CH3   0  -0.417   0.8213   0.7039   6.9775
 JEN  O2    O  O2    0  -0.477  -0.3051   0.1451   6.3167
 JEN  C3    C  CR6   0   0.481  -0.2723   0.0733   4.9843
 JEN  N4    N  N     0  -0.314   0.7688   0.5012   4.3295
 JEN  N5    N  N     0  -0.344   0.8002   0.4520   3.0032
 JEN  C6    C  CR6   0   0.479  -0.2032  -0.0569   2.3191
 JEN  C7    C  CR16  0  -0.283  -1.3565  -0.5532   2.9816
 JEN  C8    C  CR16  0  -0.287  -1.3950  -0.4821   4.3367
 JEN  N9    N  NT    0  -0.505  -0.0721  -0.1459   0.9492
 JEN  C10   C  CH2   0  -0.291   1.1526   0.3487   0.3514
 JEN  C11   C  CH2   0  -0.315   1.3365  -0.2177  -1.0450
 JEN  N12   N  NT    0  -0.520   0.1860   0.0601  -1.8773
 JEN  C13   C  CH2   0  -0.303  -1.0316  -0.4570  -1.2743
 JEN  C14   C  CH2   0  -0.307  -1.2326   0.1158   0.1131
 JEN  C15   C  CR6   0   0.381   0.3254  -0.0830  -3.2604
 JEN  C16   C  CR16  0  -0.379  -0.7150   0.3214  -4.1098
 JEN  C17   C  CR6   0   0.111  -0.6168   0.2328  -5.4913
 JEN  C18   C  CR16  0  -0.333   0.5597  -0.2606  -6.0562
 JEN  C19   C  CR16  0  -0.230   1.5987  -0.6587  -5.2323
 JEN  C20   C  CR16  0  -0.377   1.4911  -0.5835  -3.8496
 JEN  C21   C  CH3   0  -0.721  -1.7682   0.6530  -6.3596
 JEN  H11   H  HCH3  0   0.230   0.9933   1.7392   6.6790
 JEN  H12   H  HCH3  0   0.247   0.5919   0.6685   8.0393
 JEN  H13   H  HCH3  0   0.229   1.7289   0.1297   6.7850
 JEN  H7    H  HCR6  0   0.291  -2.1783  -0.9974   2.4394
 JEN  H8    H  HCR6  0   0.288  -2.2400  -0.8504   4.9026
 JEN  H101  H  HCH2  0   0.222   1.1598   1.4467   0.3101
 JEN  H102  H  HCH2  0   0.260   2.0030   0.0441   0.9571
 JEN  H111  H  HCH2  0   0.257   2.2216   0.2554  -1.4711
 JEN  H112  H  HCH2  0   0.216   1.5408  -1.2968  -0.9740
 JEN  H131  H  HCH2  0   0.262  -1.8987  -0.1861  -1.8722
 JEN  H132  H  HCH2  0   0.222  -1.0031  -1.5551  -1.2156
 JEN  H141  H  HCH2  0   0.263  -2.1247  -0.3428   0.5342
 JEN  H142  H  HCH2  0   0.231  -1.4202   1.1955   0.0393
 JEN  H16   H  HCR6  0   0.250  -1.6193   0.7413  -3.6856
 JEN  H18   H  HCR6  0   0.240   0.6612  -0.3273  -7.1326
 JEN  H19   H  HCR6  0   0.250   2.5117  -1.0465  -5.6665
 JEN  H20   H  HCR6  0   0.264   2.3213  -0.9256  -3.2478
 JEN  H211  H  HCH3  0   0.247  -2.4471  -0.1837  -6.5389
 JEN  H212  H  HCH3  0   0.241  -2.3527   1.4482  -5.8969
 JEN  H213  H  HCH3  0   0.242  -1.4283   1.0071  -7.3324

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
 JEN  C1   O2    single    1.420  0.020  1.420
 JEN  C1   H11   single    0.970  0.020  1.090
 JEN  C1   H12   single    0.970  0.020  1.090
 JEN  C1   H13   single    0.970  0.020  1.090
 JEN  O2   C3    single    1.335  0.020  1.335
 JEN  C3   N4    aromatic  1.302  0.020  1.302
 JEN  C3   C8    aromatic  1.410  0.020  1.410
 JEN  N4   N5    aromatic  1.328  0.020  1.328
 JEN  N5   C6    aromatic  1.317  0.020  1.317
 JEN  C6   C7    aromatic  1.420  0.020  1.420
 JEN  C6   N9    single    1.379  0.020  1.379
 JEN  C7   C8    aromatic  1.358  0.020  1.358
 JEN  C7   H7    single    0.930  0.020  1.080
 JEN  C8   H8    single    0.930  0.020  1.080
 JEN  N9   C10   single    1.450  0.020  1.450
 JEN  N9   C14   single    1.454  0.020  1.454
 JEN  C10  C11   single    1.518  0.020  1.518
 JEN  C10  H101  single    0.970  0.020  1.090
 JEN  C10  H102  single    0.970  0.020  1.090
 JEN  C11  N12   single    1.447  0.020  1.447
 JEN  C11  H111  single    0.970  0.020  1.090
 JEN  C11  H112  single    0.970  0.020  1.090
 JEN  N12  C13   single    1.454  0.020  1.454
 JEN  N12  C15   single    1.397  0.020  1.397
 JEN  C13  C14   single    1.514  0.020  1.514
 JEN  C13  H131  single    0.970  0.020  1.090
 JEN  C13  H132  single    0.970  0.020  1.090
 JEN  C14  H141  single    0.970  0.020  1.090
 JEN  C14  H142  single    0.970  0.020  1.090
 JEN  C15  C16   aromatic  1.403  0.020  1.403
 JEN  C15  C20   aromatic  1.399  0.020  1.399
 JEN  C16  C17   aromatic  1.388  0.020  1.388
 JEN  C16  H16   single    0.930  0.020  1.080
 JEN  C17  C18   aromatic  1.395  0.020  1.395
 JEN  C17  C21   single    1.502  0.020  1.502
 JEN  C18  C19   aromatic  1.384  0.020  1.384
 JEN  C18  H18   single    0.930  0.020  1.080
 JEN  C19  C20   aromatic  1.389  0.020  1.389
 JEN  C19  H19   single    0.930  0.020  1.080
 JEN  C20  H20   single    0.930  0.020  1.080
 JEN  C21  H211  single    0.970  0.020  1.090
 JEN  C21  H212  single    0.970  0.020  1.090
 JEN  C21  H213  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
 JEN  H13   C1   H12   109.31  3.000
 JEN  H13   C1   H11   108.66  3.000
 JEN  H12   C1   H11   109.36  3.000
 JEN  H13   C1   O2    111.75  3.000
 JEN  H12   C1   O2    105.92  3.000
 JEN  H11   C1   O2    111.78  3.000
 JEN  C3    O2   C1    117.78  3.000
 JEN  C8    C3   N4    122.35  3.000
 JEN  C8    C3   O2    117.39  3.000
 JEN  N4    C3   O2    120.26  3.000
 JEN  N5    N4   C3    120.60  3.000
 JEN  C6    N5   N4    121.01  3.000
 JEN  N9    C6   C7    121.22  3.000
 JEN  N9    C6   N5    117.94  3.000
 JEN  C7    C6   N5    120.78  3.000
 JEN  H7    C7   C8    120.06  3.000
 JEN  H7    C7   C6    121.85  3.000
 JEN  C8    C7   C6    118.07  3.000
 JEN  H8    C8   C7    121.78  3.000
 JEN  H8    C8   C3    121.06  3.000
 JEN  C7    C8   C3    117.16  3.000
 JEN  C14   N9   C10   112.07  3.000
 JEN  C14   N9   C6    118.93  3.000
 JEN  C10   N9   C6    117.90  3.000
 JEN  H102  C10  H101  107.20  3.000
 JEN  H102  C10  C11   108.25  3.000
 JEN  H101  C10  C11   109.72  3.000
 JEN  H102  C10  N9    109.59  3.000
 JEN  H101  C10  N9    111.22  3.000
 JEN  C11   C10  N9    110.75  3.000
 JEN  H112  C11  H111  107.46  3.000
 JEN  H112  C11  N12   111.90  3.000
 JEN  H111  C11  N12   109.71  3.000
 JEN  H112  C11  C10   109.21  3.000
 JEN  H111  C11  C10   107.22  3.000
 JEN  N12   C11  C10   111.17  3.000
 JEN  C15   N12  C13   117.24  3.000
 JEN  C15   N12  C11   118.06  3.000
 JEN  C13   N12  C11   111.04  3.000
 JEN  H132  C13  H131  107.37  3.000
 JEN  H132  C13  C14   109.40  3.000
 JEN  H131  C13  C14   107.68  3.000
 JEN  H132  C13  N12   110.82  3.000
 JEN  H131  C13  N12   110.56  3.000
 JEN  C14   C13  N12   110.90  3.000
 JEN  H142  C14  H141  107.48  3.000
 JEN  H142  C14  C13   109.44  3.000
 JEN  H141  C14  C13   107.70  3.000
 JEN  H142  C14  N9    110.61  3.000
 JEN  H141  C14  N9    110.86  3.000
 JEN  C13   C14  N9    110.66  3.000
 JEN  C20   C15  C16   117.79  3.000
 JEN  C20   C15  N12   122.46  3.000
 JEN  C16   C15  N12   119.72  3.000
 JEN  H16   C16  C17   118.26  3.000
 JEN  H16   C16  C15   119.59  3.000
 JEN  C17   C16  C15   122.14  3.000
 JEN  C21   C17  C18   120.75  3.000
 JEN  C21   C17  C16   120.22  3.000
 JEN  C18   C17  C16   119.03  3.000
 JEN  H18   C18  C19   120.22  3.000
 JEN  H18   C18  C17   120.20  3.000
 JEN  C19   C18  C17   119.58  3.000
 JEN  H19   C19  C20   118.94  3.000
 JEN  H19   C19  C18   119.82  3.000
 JEN  C20   C19  C18   121.24  3.000
 JEN  H20   C20  C19   118.53  3.000
 JEN  H20   C20  C15   121.25  3.000
 JEN  C19   C20  C15   120.22  3.000
 JEN  H213  C21  H212  108.01  3.000
 JEN  H213  C21  H211  107.24  3.000
 JEN  H212  C21  H211  107.17  3.000
 JEN  H213  C21  C17   111.58  3.000
 JEN  H212  C21  C17   111.70  3.000
 JEN  H211  C21  C17   110.92  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
 JEN  CONST_01  C6    N5   N4   C3      0.00   0.0  0
 JEN  CONST_02  C6    C7   C8   C3      0.00   0.0  0
 JEN  CONST_03  C7    C8   C3   N4      0.00   0.0  0
 JEN  CONST_04  C7    C6   N5   N4      0.00   0.0  0
 JEN  CONST_05  C8    C3   N4   N5      0.00   0.0  0
 JEN  CONST_06  C8    C7   C6   N5      0.00   0.0  0
 JEN  CONST_07  C18   C17  C16  C15     0.00   0.0  0
 JEN  CONST_08  C18   C19  C20  C15     0.00   0.0  0
 JEN  CONST_09  C19   C20  C15  C16     0.00   0.0  0
 JEN  CONST_10  C19   C18  C17  C16     0.00   0.0  0
 JEN  CONST_11  C20   C15  C16  C17     0.00   0.0  0
 JEN  CONST_12  C20   C19  C18  C17     0.00   0.0  0
 JEN  CONST_13  N9    C6   N5   N4    180.00   0.0  0
 JEN  CONST_14  N9    C6   C7   C8    180.00   0.0  0
 JEN  CONST_15  C17   C16  C15  N12   180.00   0.0  0
 JEN  CONST_16  C19   C20  C15  N12   180.00   0.0  0
 JEN  CONST_17  N5    N4   C3   O2    180.00   0.0  0
 JEN  CONST_18  C7    C8   C3   O2    180.00   0.0  0
 JEN  CONST_19  C21   C17  C16  C15   180.00   0.0  0
 JEN  CONST_20  C21   C17  C18  C19   180.00   0.0  0
 JEN  CONST_21  H7    C7   C8   C3    180.00   0.0  0
 JEN  CONST_22  H8    C8   C3   N4    180.00   0.0  0
 JEN  CONST_23  H16   C16  C15  N12     0.00   0.0  0
 JEN  CONST_24  H20   C20  C15  N12     0.00   0.0  0
 JEN  CONST_25  H19   C19  C20  C15   180.00   0.0  0
 JEN  CONST_26  H18   C18  C17  C16   180.00   0.0  0
 JEN  Var_01    C10   N9   C6   N5     -1.06  30.0  2
 JEN  Var_02    C11   C10  N9   C6    161.46  30.0  1
 JEN  Var_03    C13   C14  N9   C6   -161.46  30.0  1
 JEN  Var_04    N12   C11  C10  N9     55.26  30.0  1
 JEN  Var_05    N12   C13  C14  N9    -55.77  30.0  1
 JEN  Var_06    C13   N12  C11  C10   -56.53  30.0  1
 JEN  Var_07    C14   C13  N12  C11    56.84  30.0  1
 JEN  Var_08    C16   C15  N12  C11  -172.77  30.0  2
 JEN  Var_09    N4    C3   O2   C1      0.29  30.0  2
 JEN  Var_10    H211  C21  C17  C16   -89.19  30.0  2
 JEN  Var_11    H11   C1   O2   C3     60.96  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
 JEN  plan-1  O2   0.020
 JEN  plan-1  C3   0.020
 JEN  plan-1  N4   0.020
 JEN  plan-1  N5   0.020
 JEN  plan-1  C6   0.020
 JEN  plan-1  C7   0.020
 JEN  plan-1  C8   0.020
 JEN  plan-1  N9   0.020
 JEN  plan-1  H7   0.020
 JEN  plan-1  H8   0.020
 JEN  plan-2  N12  0.020
 JEN  plan-2  C15  0.020
 JEN  plan-2  C16  0.020
 JEN  plan-2  C17  0.020
 JEN  plan-2  C18  0.020
 JEN  plan-2  C19  0.020
 JEN  plan-2  C20  0.020
 JEN  plan-2  C21  0.020
 JEN  plan-2  H16  0.020
 JEN  plan-2  H18  0.020
 JEN  plan-2  H19  0.020
 JEN  plan-2  H20  0.020

