# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 20:32:48 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: 2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(C=O)c(OCc2cccnc2c3ccnn3C(C)C)cn1
#
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
 7SJ  7SJ  2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde  ligand  46  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7SJ
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
 7SJ  C01   C  CH3   0  -0.417  -6.1896   2.7607   0.4079
 7SJ  C04   C  CR16  0  -0.411  -4.7610  -0.4712  -0.4428
 7SJ  C06   C  C1    0   0.133  -3.4876  -2.4925  -0.8851
 7SJ  C10   C  CH2   0  -0.242  -0.0809  -0.2296   0.4249
 7SJ  C11   C  CR6   0  -0.015   1.0988  -1.1611   0.4148
 7SJ  C12   C  CR16  0  -0.181   0.9363  -2.5399   0.3338
 7SJ  C13   C  CR16  0  -0.318   2.0518  -3.3592   0.3218
 7SJ  C14   C  CR16  0  -0.075   3.3044  -2.7703   0.3854
 7SJ  C17   C  CR5   0   0.404   2.6738   0.7710   0.6245
 7SJ  C18   C  CR15  0  -0.545   2.1961   1.6722   1.5565
 7SJ  C19   C  CR15  0  -0.067   2.8470   2.8720   1.2482
 7SJ  N21   N  NR5   0  -0.324   3.5383   1.4565  -0.1600
 7SJ  C22   C  CH1   0  -0.108   4.3000   0.9813  -1.3138
 7SJ  C23   C  CH3   0  -0.648   4.0728   1.8892  -2.5126
 7SJ  C24   C  CH3   0  -0.648   5.7713   0.8439  -0.9548
 7SJ  O02   O  O2    0  -0.476  -6.0765   1.4128  -0.0231
 7SJ  C03   C  CR6   0   0.533  -4.8602   0.8617  -0.0333
 7SJ  C05   C  CR6   0  -0.010  -3.5196  -1.0746  -0.4639
 7SJ  C08   C  CR6   0   0.323  -2.3911  -0.3230  -0.0789
 7SJ  O09   O  O2    0  -0.456  -1.1900  -0.9147  -0.1166
 7SJ  N15   N  N     0  -0.410   3.4772  -1.4610   0.4729
 7SJ  C16   C  CR6   0   0.159   2.4063  -0.6698   0.4934
 7SJ  N20   N  N     0  -0.268   3.6493   2.7245   0.2101
 7SJ  C25   C  CR16  0  -0.179  -2.6055   0.9906   0.3100
 7SJ  N26   N  N     0  -0.439  -3.8117   1.5577   0.3308
 7SJ  H012  H  HCH3  0   0.248  -7.2469   3.0046   0.3476
 7SJ  H013  H  HCH3  0   0.230  -5.8495   2.8875   1.4367
 7SJ  H011  H  HCH3  0   0.230  -5.6260   3.4404  -0.2328
 7SJ  H041  H  HCR6  0   0.292  -5.6463  -1.0244  -0.7320
 7SJ  H1    H  H     0   0.208  -4.4864  -2.8817  -1.1517
 7SJ  H101  H  HCH2  0   0.256  -0.3018   0.0890   1.4506
 7SJ  H102  H  HCH2  0   0.256   0.1448   0.6720  -0.1546
 7SJ  H121  H  HCR6  0   0.282  -0.0516  -2.9728   0.2605
 7SJ  H131  H  HCR6  0   0.276   1.9535  -4.4339   0.2587
 7SJ  H141  H  HCR6  0   0.268   4.2019  -3.3777   0.3678
 7SJ  H181  H  HCR5  0   0.272   1.5064   1.4805   2.3619
 7SJ  H191  H  HCR5  0   0.262   2.7614   3.8276   1.7429
 7SJ  H221  H  HCH1  0   0.263   3.9052  -0.0056  -1.5485
 7SJ  H231  H  HCH3  0   0.233   4.4722   2.8882  -2.3415
 7SJ  H232  H  HCH3  0   0.237   4.5760   1.4686  -3.3829
 7SJ  H233  H  HCH3  0   0.238   3.0122   1.9763  -2.7487
 7SJ  H241  H  HCH3  0   0.239   5.9006   0.1602  -0.1167
 7SJ  H242  H  HCH3  0   0.233   6.3261   0.4472  -1.8050
 7SJ  H243  H  HCH3  0   0.229   6.2041   1.8095  -0.6909
 7SJ  H251  H  HCR6  0   0.290  -1.7865   1.6297   0.6170
 7SJ  O1    O  O     0  -0.353  -2.5145  -3.2000  -0.9450

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
 7SJ  C24  C22   single    1.521  0.020  1.521
 7SJ  N20  N21   aromatic  1.326  0.020  1.326
 7SJ  N20  C19   aromatic  1.320  0.020  1.320
 7SJ  C22  N21   single    1.462  0.020  1.462
 7SJ  C22  C23   single    1.521  0.020  1.521
 7SJ  N21  C17   aromatic  1.354  0.020  1.354
 7SJ  C19  C18   aromatic  1.399  0.020  1.399
 7SJ  C17  C18   aromatic  1.382  0.020  1.382
 7SJ  C17  C16   single    1.471  0.020  1.471
 7SJ  N15  C16   aromatic  1.332  0.020  1.332
 7SJ  N15  C14   aromatic  1.323  0.020  1.323
 7SJ  C16  C11   aromatic  1.399  0.020  1.399
 7SJ  C04  C05   aromatic  1.381  0.020  1.381
 7SJ  C04  C03   aromatic  1.398  0.020  1.398
 7SJ  C06  C05   single    1.479  0.020  1.479
 7SJ  O02  C03   single    1.335  0.020  1.335
 7SJ  O02  C01   single    1.420  0.020  1.420
 7SJ  C05  C08   aromatic  1.409  0.020  1.409
 7SJ  C03  N26   aromatic  1.310  0.020  1.310
 7SJ  C14  C13   aromatic  1.386  0.020  1.386
 7SJ  C08  O09   single    1.339  0.020  1.339
 7SJ  C08  C25   aromatic  1.387  0.020  1.387
 7SJ  N26  C25   aromatic  1.333  0.020  1.333
 7SJ  O09  C10   single    1.412  0.020  1.412
 7SJ  C11  C10   single    1.503  0.020  1.503
 7SJ  C11  C12   aromatic  1.391  0.020  1.391
 7SJ  C13  C12   aromatic  1.384  0.020  1.384
 7SJ  C01  H012  single    0.970  0.020  1.090
 7SJ  C01  H013  single    0.970  0.020  1.090
 7SJ  C01  H011  single    0.970  0.020  1.090
 7SJ  C04  H041  single    0.930  0.020  1.080
 7SJ  C06  H1    single    0.930  0.020  1.080
 7SJ  C10  H101  single    0.970  0.020  1.090
 7SJ  C10  H102  single    0.970  0.020  1.090
 7SJ  C12  H121  single    0.930  0.020  1.080
 7SJ  C13  H131  single    0.930  0.020  1.080
 7SJ  C14  H141  single    0.930  0.020  1.080
 7SJ  C18  H181  single    0.930  0.020  1.080
 7SJ  C19  H191  single    0.930  0.020  1.080
 7SJ  C22  H221  single    0.970  0.020  1.090
 7SJ  C23  H231  single    0.970  0.020  1.090
 7SJ  C23  H232  single    0.970  0.020  1.090
 7SJ  C23  H233  single    0.970  0.020  1.090
 7SJ  C24  H241  single    0.970  0.020  1.090
 7SJ  C24  H242  single    0.970  0.020  1.090
 7SJ  C24  H243  single    0.970  0.020  1.090
 7SJ  C25  H251  single    0.930  0.020  1.080
 7SJ  C06  O1    double    1.205  0.020  1.205

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
 7SJ  H011  C01  H013  108.69  3.000
 7SJ  H011  C01  H012  109.28  3.000
 7SJ  H013  C01  H012  109.24  3.000
 7SJ  H011  C01  O02   111.84  3.000
 7SJ  H013  C01  O02   111.83  3.000
 7SJ  H012  C01  O02   105.89  3.000
 7SJ  H041  C04  C05   120.51  3.000
 7SJ  H041  C04  C03   120.48  3.000
 7SJ  C05   C04  C03   119.01  3.000
 7SJ  O1    C06  H1    120.76  3.000
 7SJ  O1    C06  C05   126.48  3.000
 7SJ  H1    C06  C05   112.76  3.000
 7SJ  H102  C10  H101  107.29  3.000
 7SJ  H102  C10  O09   111.01  3.000
 7SJ  H101  C10  O09   109.98  3.000
 7SJ  H102  C10  C11   110.17  3.000
 7SJ  H101  C10  C11   110.15  3.000
 7SJ  O09   C10  C11   108.26  3.000
 7SJ  C16   C11  C12   117.43  3.000
 7SJ  C12   C11  C10   121.54  3.000
 7SJ  C16   C11  C10   121.03  3.000
 7SJ  H121  C12  C13   119.93  3.000
 7SJ  H121  C12  C11   120.51  3.000
 7SJ  C13   C12  C11   119.55  3.000
 7SJ  H131  C13  C14   120.50  3.000
 7SJ  H131  C13  C12   121.04  3.000
 7SJ  C14   C13  C12   118.46  3.000
 7SJ  H141  C14  N15   116.57  3.000
 7SJ  H141  C14  C13   120.64  3.000
 7SJ  N15   C14  C13   122.79  3.000
 7SJ  C16   C17  N21   124.08  3.000
 7SJ  C16   C17  C18   129.49  3.000
 7SJ  N21   C17  C18   106.34  3.000
 7SJ  H181  C18  C19   127.94  3.000
 7SJ  H181  C18  C17   127.55  3.000
 7SJ  C19   C18  C17   104.47  3.000
 7SJ  H191  C19  N20   120.49  3.000
 7SJ  H191  C19  C18   128.41  3.000
 7SJ  N20   C19  C18   111.10  3.000
 7SJ  N20   N21  C22   119.19  3.000
 7SJ  C22   N21  C17   128.71  3.000
 7SJ  N20   N21  C17   112.09  3.000
 7SJ  H221  C22  C24   108.66  3.000
 7SJ  H221  C22  C23   108.49  3.000
 7SJ  C24   C22  C23   112.61  3.000
 7SJ  H221  C22  N21   106.02  3.000
 7SJ  C23   C22  N21   110.50  3.000
 7SJ  C24   C22  N21   110.31  3.000
 7SJ  H233  C23  H232  107.89  3.000
 7SJ  H233  C23  H231  108.51  3.000
 7SJ  H232  C23  H231  108.07  3.000
 7SJ  H233  C23  C22   111.33  3.000
 7SJ  H232  C23  C22   109.28  3.000
 7SJ  H231  C23  C22   111.64  3.000
 7SJ  H243  C24  H242  108.00  3.000
 7SJ  H243  C24  H241  108.81  3.000
 7SJ  H242  C24  H241  108.13  3.000
 7SJ  H243  C24  C22   111.17  3.000
 7SJ  H242  C24  C22   109.95  3.000
 7SJ  H241  C24  C22   110.68  3.000
 7SJ  C03   O02  C01   117.82  3.000
 7SJ  N26   C03  O02   120.50  3.000
 7SJ  N26   C03  C04   122.09  3.000
 7SJ  O02   C03  C04   117.41  3.000
 7SJ  C08   C05  C06   124.86  3.000
 7SJ  C08   C05  C04   118.87  3.000
 7SJ  C06   C05  C04   116.27  3.000
 7SJ  C25   C08  O09   124.40  3.000
 7SJ  C25   C08  C05   117.26  3.000
 7SJ  O09   C08  C05   118.34  3.000
 7SJ  C08   O09  C10   118.64  3.000
 7SJ  C16   N15  C14   118.93  3.000
 7SJ  N15   C16  C17   115.91  3.000
 7SJ  N15   C16  C11   122.83  3.000
 7SJ  C17   C16  C11   121.26  3.000
 7SJ  N21   N20  C19   105.99  3.000
 7SJ  H251  C25  N26   115.38  3.000
 7SJ  H251  C25  C08   121.44  3.000
 7SJ  N26   C25  C08   123.18  3.000
 7SJ  C25   N26  C03   119.59  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
 7SJ  CONST_01  C25   C08  C05  C04     0.00   0.0  0
 7SJ  CONST_02  C25   N26  C03  C04     0.00   0.0  0
 7SJ  CONST_05  C14   N15  C16  C11     0.00   0.0  0
 7SJ  CONST_06  C14   C13  C12  C11     0.00   0.0  0
 7SJ  CONST_07  C17   C16  C11  C12   180.00   0.0  0
 7SJ  CONST_08  N15   C16  C11  C12     0.00   0.0  0
 7SJ  CONST_09  N15   C14  C13  C12     0.00   0.0  0
 7SJ  CONST_10  C16   N15  C14  C13     0.00   0.0  0
 7SJ  CONST_11  C16   C11  C12  C13     0.00   0.0  0
 7SJ  CONST_12  C17   C16  N15  C14   180.00   0.0  0
 7SJ  CONST_13  C19   N20  N21  C17     0.00   0.0  0
 7SJ  CONST_14  N20   C19  C18  C17     0.00   0.0  0
 7SJ  CONST_15  N21   N20  C19  C18     0.00   0.0  0
 7SJ  CONST_16  N20   N21  C17  C18     0.00   0.0  0
 7SJ  CONST_18  N21   C17  C18  C19     0.00   0.0  0
 7SJ  CONST_19  C16   C17  C18  C19   180.00   0.0  0
 7SJ  CONST_21  C08   C05  C04  C03     0.00   0.0  0
 7SJ  CONST_22  C08   C25  N26  C03     0.00   0.0  0
 7SJ  CONST_23  N26   C03  C04  C05     0.00   0.0  0
 7SJ  CONST_24  N26   C25  C08  C05     0.00   0.0  0
 7SJ  CONST_25  N20   N21  C17  C16   180.00   0.0  0
 7SJ  CONST_26  O09   C08  C05  C04   180.00   0.0  0
 7SJ  CONST_27  C03   C04  C05  C06   180.00   0.0  0
 7SJ  CONST_28  C25   C08  C05  C06   180.00   0.0  0
 7SJ  CONST_29  C17   C16  C11  C10     0.00   0.0  0
 7SJ  CONST_30  N15   C16  C11  C10   180.00   0.0  0
 7SJ  CONST_31  C13   C12  C11  C10   180.00   0.0  0
 7SJ  CONST_32  C22   N21  C17  C18   180.00   0.0  0
 7SJ  CONST_33  C22   N21  N20  C19   180.00   0.0  0
 7SJ  CONST_34  C16   C17  N21  C22     0.00   0.0  0
 7SJ  CONST_35  C05   C04  C03  O02   180.00   0.0  0
 7SJ  CONST_36  C25   N26  C03  O02   180.00   0.0  0
 7SJ  CONST_37  N26   C25  C08  O09   180.00   0.0  0
 7SJ  CONST_38  H131  C13  C12  C11   180.00   0.0  0
 7SJ  CONST_39  H141  C14  C13  C12   180.00   0.0  0
 7SJ  CONST_40  H121  C12  C13  C14   180.00   0.0  0
 7SJ  CONST_41  H191  C19  C18  C17   180.00   0.0  0
 7SJ  CONST_42  H181  C18  C17  N21   180.00   0.0  0
 7SJ  CONST_43  H251  C25  N26  C03   180.00   0.0  0
 7SJ  CONST_44  H041  C04  C05  C08   180.00   0.0  0
 7SJ  Var_01    C04   C03  O02  C01   179.20  30.0  2
 7SJ  Var_02    O1    C06  C05  C04  -178.48  30.0  2
 7SJ  Var_03    C05   C08  O09  C10  -172.09  30.0  3
 7SJ  Var_04    O09   C10  C11  C12   -20.29  30.0  2
 7SJ  Var_05    C24   C22  N21  C17  -107.35  30.0  3
 7SJ  Var_06    H241  C24  C22  N21    58.08  30.0  3
 7SJ  Var_07    H231  C23  C22  N21    65.56  30.0  3
 7SJ  Var_08    H012  C01  O02  C03  -179.55  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
 7SJ  plan-1  C17   0.020
 7SJ  plan-1  C18   0.020
 7SJ  plan-1  C19   0.020
 7SJ  plan-1  N21   0.020
 7SJ  plan-1  C22   0.020
 7SJ  plan-1  C16   0.020
 7SJ  plan-1  N20   0.020
 7SJ  plan-1  H181  0.020
 7SJ  plan-1  H191  0.020
 7SJ  plan-2  C04   0.020
 7SJ  plan-2  C06   0.020
 7SJ  plan-2  O02   0.020
 7SJ  plan-2  C03   0.020
 7SJ  plan-2  C05   0.020
 7SJ  plan-2  C08   0.020
 7SJ  plan-2  O09   0.020
 7SJ  plan-2  C25   0.020
 7SJ  plan-2  N26   0.020
 7SJ  plan-2  H041  0.020
 7SJ  plan-2  H251  0.020
 7SJ  plan-3  C10   0.020
 7SJ  plan-3  C11   0.020
 7SJ  plan-3  C12   0.020
 7SJ  plan-3  C13   0.020
 7SJ  plan-3  C14   0.020
 7SJ  plan-3  C17   0.020
 7SJ  plan-3  N15   0.020
 7SJ  plan-3  C16   0.020
 7SJ  plan-3  H121  0.020
 7SJ  plan-3  H131  0.020
 7SJ  plan-3  H141  0.020
 7SJ  plan-4  C06   0.020
 7SJ  plan-4  C05   0.020
 7SJ  plan-4  H1    0.020
 7SJ  plan-4  O1    0.020

