# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 22:49:39 2021
#   Inital geometry file: a 134 line input string
#   Ligand name: ~{N}-[3-acetamido-5-[(3-methylcinnolin-5-yl)carbamoyl]phenyl]furan-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cc(NC(=O)c2occc2)cc(c1)C(=O)Nc3cccc4nnc(C)cc34
#
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
 LU5  LU5  ~{N}-[3-acetamido-5-[(3-methylcinnolin-5-yl)carbamoyl]phenyl]furan-2-carboxamide  ligand  51  32  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LU5
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
 LU5  C10  C  CR66  0   0.116  15.8324  -10.0012  31.4517
 LU5  C13  C  CH3   0  -0.732  17.1518   -7.5244  33.9819
 LU5  C17  C  CR16  0  -0.287  14.3555   -9.4728  29.5649
 LU5  C21  C  CR16  0  -0.345  18.3809  -14.3344  32.6911
 LU5  C22  C  CR6   0   0.379  19.2490  -15.1770  33.3778
 LU5  C24  C  C     0   0.484  21.1884  -15.4483  31.8310
 LU5  C28  C  CR5   0   0.279  15.8427  -17.7047  37.6550
 LU5  C02  C  C     0   0.464  15.8619  -16.7648  36.5259
 LU5  C04  C  CR6   0   0.434  17.4414  -15.8628  34.8353
 LU5  C05  C  CR16  0  -0.361  16.5603  -15.0580  34.1167
 LU5  C06  C  CR6   0  -0.023  17.0431  -14.2948  33.0594
 LU5  C07  C  C     0   0.531  16.0550  -13.4436  32.3283
 LU5  C09  C  CR6   0   0.330  15.8080  -11.3705  31.0621
 LU5  C11  C  CR16  0  -0.301  16.5124   -9.4964  32.5627
 LU5  C12  C  CR6   0   0.223  16.4571   -8.1444  32.8118
 LU5  C16  C  CR66  0   0.166  15.1157   -9.0543  30.6824
 LU5  C18  C  CR16  0  -0.261  14.3299  -10.7947  29.2343
 LU5  C19  C  CR16  0  -0.284  15.0656  -11.7464  29.9768
 LU5  C25  C  CH3   0  -0.809  20.2903  -15.6353  30.6374
 LU5  C27  C  CR16  0  -0.417  18.7807  -15.9240  34.4474
 LU5  C29  C  CR15  0  -0.353  16.7713  -18.4982  38.2583
 LU5  C30  C  CR15  0  -0.322  16.0960  -19.1673  39.3125
 LU5  C31  C  CR15  0   0.017  14.8128  -18.7282  39.2661
 LU5  N08  N  NH1   0  -0.776  16.5590  -12.2950  31.8035
 LU5  N14  N  N     0  -0.272  15.7668   -7.3051  32.0098
 LU5  N15  N  N     0  -0.280  15.1176   -7.7418  30.9900
 LU5  N23  N  NH1   0  -0.721  20.6109  -15.2549  33.0501
 LU5  O01  O  O     0  -0.455  14.8608  -16.1597  36.1901
 LU5  O20  O  O     0  -0.448  14.8858  -13.7619  32.2312
 LU5  O26  O  O     0  -0.474  22.4033  -15.4770  31.7320
 LU5  O32  O  O     0  -0.393  14.6514  -17.8471  38.2707
 LU5  H1   H  HCH3  0   0.256  16.9967   -6.4478  33.9941
 LU5  H2   H  HCH3  0   0.259  16.7777   -7.9351  34.9203
 LU5  H3   H  HCH3  0   0.258  18.2247   -7.7175  33.9494
 LU5  H4   H  HCR6  0   0.275  13.8083   -8.7327  28.9966
 LU5  H5   H  HCR6  0   0.278  18.7539  -13.7330  31.8734
 LU5  H6   H  HCR6  0   0.292  15.5167  -15.0050  34.3760
 LU5  H7   H  HCR6  0   0.268  17.0705  -10.1416  33.2294
 LU5  H9   H  HCR6  0   0.276  13.7558  -11.1323  28.3823
 LU5  H10  H  HCR6  0   0.284  15.0505  -12.7801  29.6607
 LU5  H11  H  HCH3  0   0.279  20.8209  -16.2251  29.8934
 LU5  H12  H  HCH3  0   0.266  19.3505  -16.1289  30.8761
 LU5  H13  H  HCH3  0   0.277  20.0582  -14.6712  30.1828
 LU5  H14  H  HCR6  0   0.293  19.4677  -16.5733  34.9776
 LU5  H15  H  HCR5  0   0.281  17.8130  -18.6059  38.0000
 LU5  H16  H  HCR5  0   0.278  16.5104  -19.8775  40.0086
 LU5  H17  H  HCR5  0   0.293  13.9420  -18.9529  39.8606
 LU5  H18  H  HNH1  0   0.429  17.8265  -17.2086  36.3050
 LU5  H19  H  HNH1  0   0.423  17.4991  -12.0277  32.0521
 LU5  H21  H  HNH1  0   0.406  21.2564  -15.2682  33.8282
 LU5  N03  N  NH1   0  -0.778  17.0765  -16.6518  35.9242

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
 LU5  C18  C17  aromatic  1.363  0.020  1.363
 LU5  C18  C19  aromatic  1.414  0.020  1.414
 LU5  C17  C16  aromatic  1.415  0.020  1.415
 LU5  C19  C09  aromatic  1.368  0.020  1.368
 LU5  C16  N15  aromatic  1.348  0.020  1.348
 LU5  C16  C10  aromatic  1.415  0.020  1.415
 LU5  C25  C24  single    1.505  0.020  1.505
 LU5  N15  N14  aromatic  1.285  0.020  1.285
 LU5  C09  C10  aromatic  1.424  0.020  1.424
 LU5  C09  N08  single    1.403  0.020  1.403
 LU5  C10  C11  aromatic  1.397  0.020  1.397
 LU5  N14  C12  aromatic  1.351  0.020  1.351
 LU5  N08  C07  single    1.360  0.020  1.360
 LU5  O26  C24  double    1.219  0.020  1.219
 LU5  C24  N23  single    1.363  0.020  1.363
 LU5  C11  C12  aromatic  1.376  0.020  1.376
 LU5  C12  C13  single    1.495  0.020  1.495
 LU5  C07  O20  double    1.216  0.020  1.216
 LU5  C07  C06  single    1.495  0.020  1.495
 LU5  C21  C06  aromatic  1.388  0.020  1.388
 LU5  C21  C22  aromatic  1.391  0.020  1.391
 LU5  C06  C05  aromatic  1.391  0.020  1.391
 LU5  N23  C22  single    1.403  0.020  1.403
 LU5  C22  C27  aromatic  1.386  0.020  1.386
 LU5  C05  C04  aromatic  1.393  0.020  1.393
 LU5  C27  C04  aromatic  1.396  0.020  1.396
 LU5  C04  N03  single    1.393  0.020  1.393
 LU5  N03  C02  single    1.360  0.020  1.360
 LU5  O01  C02  double    1.217  0.020  1.217
 LU5  C02  C28  single    1.469  0.020  1.469
 LU5  C29  C28  aromatic  1.362  0.020  1.362
 LU5  C29  C30  aromatic  1.420  0.020  1.420
 LU5  C28  O32  aromatic  1.349  0.020  1.349
 LU5  C30  C31  aromatic  1.357  0.020  1.357
 LU5  O32  C31  aromatic  1.339  0.020  1.339
 LU5  C13  H1   single    0.970  0.020  1.090
 LU5  C13  H2   single    0.970  0.020  1.090
 LU5  C13  H3   single    0.970  0.020  1.090
 LU5  C17  H4   single    0.930  0.020  1.080
 LU5  C21  H5   single    0.930  0.020  1.080
 LU5  C05  H6   single    0.930  0.020  1.080
 LU5  C11  H7   single    0.930  0.020  1.080
 LU5  C18  H9   single    0.930  0.020  1.080
 LU5  C19  H10  single    0.930  0.020  1.080
 LU5  C25  H11  single    0.970  0.020  1.090
 LU5  C25  H12  single    0.970  0.020  1.090
 LU5  C25  H13  single    0.970  0.020  1.090
 LU5  C27  H14  single    0.930  0.020  1.080
 LU5  C29  H15  single    0.930  0.020  1.080
 LU5  C30  H16  single    0.930  0.020  1.080
 LU5  C31  H17  single    0.930  0.020  1.080
 LU5  N03  H18  single    0.860  0.020  1.020
 LU5  N08  H19  single    0.860  0.020  1.020
 LU5  N23  H21  single    0.860  0.020  1.020

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
 LU5  C16  C10  C11  115.92  3.000
 LU5  C11  C10  C09  124.99  3.000
 LU5  C16  C10  C09  119.08  3.000
 LU5  H3   C13  H2   107.25  3.000
 LU5  H3   C13  H1   108.41  3.000
 LU5  H2   C13  H1   108.31  3.000
 LU5  H3   C13  C12  111.12  3.000
 LU5  H2   C13  C12  110.97  3.000
 LU5  H1   C13  C12  110.66  3.000
 LU5  H4   C17  C18  121.78  3.000
 LU5  H4   C17  C16  118.97  3.000
 LU5  C18  C17  C16  119.25  3.000
 LU5  H5   C21  C06  121.14  3.000
 LU5  H5   C21  C22  119.67  3.000
 LU5  C06  C21  C22  119.19  3.000
 LU5  N23  C22  C27  118.57  3.000
 LU5  C27  C22  C21  119.77  3.000
 LU5  N23  C22  C21  121.61  3.000
 LU5  O26  C24  N23  119.88  3.000
 LU5  N23  C24  C25  118.30  3.000
 LU5  O26  C24  C25  121.82  3.000
 LU5  O32  C28  C29  109.79  3.000
 LU5  O32  C28  C02  115.46  3.000
 LU5  C29  C28  C02  134.75  3.000
 LU5  O01  C02  N03  124.83  3.000
 LU5  O01  C02  C28  121.29  3.000
 LU5  N03  C02  C28  113.88  3.000
 LU5  N03  C04  C27  116.34  3.000
 LU5  N03  C04  C05  124.38  3.000
 LU5  C27  C04  C05  119.27  3.000
 LU5  H6   C05  C06  119.52  3.000
 LU5  H6   C05  C04  121.15  3.000
 LU5  C06  C05  C04  119.32  3.000
 LU5  C07  C06  C05  117.05  3.000
 LU5  C05  C06  C21  121.38  3.000
 LU5  C07  C06  C21  121.56  3.000
 LU5  O20  C07  N08  123.15  3.000
 LU5  O20  C07  C06  121.71  3.000
 LU5  N08  C07  C06  115.13  3.000
 LU5  N08  C09  C19  121.93  3.000
 LU5  N08  C09  C10  118.68  3.000
 LU5  C19  C09  C10  119.39  3.000
 LU5  H7   C11  C12  119.66  3.000
 LU5  H7   C11  C10  121.68  3.000
 LU5  C12  C11  C10  118.65  3.000
 LU5  N14  C12  C11  121.58  3.000
 LU5  C11  C12  C13  122.03  3.000
 LU5  N14  C12  C13  116.39  3.000
 LU5  N15  C16  C17  117.97  3.000
 LU5  N15  C16  C10  121.79  3.000
 LU5  C17  C16  C10  120.24  3.000
 LU5  H9   C18  C19  118.68  3.000
 LU5  H9   C18  C17  120.26  3.000
 LU5  C19  C18  C17  121.05  3.000
 LU5  H10  C19  C18  118.87  3.000
 LU5  H10  C19  C09  120.16  3.000
 LU5  C18  C19  C09  120.95  3.000
 LU5  H13  C25  H12  107.98  3.000
 LU5  H13  C25  H11  107.33  3.000
 LU5  H12  C25  H11  108.99  3.000
 LU5  H13  C25  C24  110.34  3.000
 LU5  H12  C25  C24  113.44  3.000
 LU5  H11  C25  C24  108.59  3.000
 LU5  H14  C27  C04  119.91  3.000
 LU5  H14  C27  C22  119.09  3.000
 LU5  C04  C27  C22  121.00  3.000
 LU5  H15  C29  C30  126.17  3.000
 LU5  H15  C29  C28  127.62  3.000
 LU5  C30  C29  C28  106.21  3.000
 LU5  H16  C30  C31  126.81  3.000
 LU5  H16  C30  C29  127.41  3.000
 LU5  C31  C30  C29  105.78  3.000
 LU5  H17  C31  O32  116.72  3.000
 LU5  H17  C31  C30  132.65  3.000
 LU5  O32  C31  C30  110.63  3.000
 LU5  H19  N08  C09  117.04  3.000
 LU5  H19  N08  C07  118.31  3.000
 LU5  C09  N08  C07  124.21  3.000
 LU5  N15  N14  C12  121.20  3.000
 LU5  N14  N15  C16  120.83  3.000
 LU5  H21  N23  C24  114.59  3.000
 LU5  H21  N23  C22  116.15  3.000
 LU5  C24  N23  C22  128.91  3.000
 LU5  C31  O32  C28  107.60  3.000
 LU5  H18  N03  C04  114.38  3.000
 LU5  H18  N03  C02  116.82  3.000
 LU5  C04  N03  C02  128.80  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
 LU5  CONST_01  C18  C17  C16  C10     0.00   0.0  0
 LU5  CONST_02  N14  N15  C16  C10     0.00   0.0  0
 LU5  CONST_03  C18  C19  C09  C10     0.00   0.0  0
 LU5  CONST_04  N14  C12  C11  C10     0.00   0.0  0
 LU5  CONST_05  C09  C19  C18  C17     0.00   0.0  0
 LU5  CONST_06  N14  N15  C16  C17   180.00   0.0  0
 LU5  CONST_07  C09  C10  C16  C17     0.00   0.0  0
 LU5  CONST_08  C11  C10  C16  C17   180.00   0.0  0
 LU5  CONST_09  C04  C05  C06  C21     0.00   0.0  0
 LU5  CONST_10  C04  C27  C22  C21     0.00   0.0  0
 LU5  CONST_11  C05  C06  C21  C22     0.00   0.0  0
 LU5  CONST_12  C05  C04  C27  C22     0.00   0.0  0
 LU5  CONST_13  C31  C30  C29  C28     0.00   0.0  0
 LU5  CONST_14  C30  C31  O32  C28     0.00   0.0  0
 LU5  CONST_15  C27  C22  C21  C06     0.00   0.0  0
 LU5  CONST_16  C27  C04  C05  C06     0.00   0.0  0
 LU5  CONST_17  N15  C16  C10  C09   180.00   0.0  0
 LU5  CONST_18  C12  C11  C10  C09   180.00   0.0  0
 LU5  CONST_19  N15  C16  C10  C11     0.00   0.0  0
 LU5  CONST_20  C19  C09  C10  C11   180.00   0.0  0
 LU5  CONST_21  N15  N14  C12  C11     0.00   0.0  0
 LU5  CONST_22  C16  N15  N14  C12     0.00   0.0  0
 LU5  CONST_23  C16  C10  C11  C12     0.00   0.0  0
 LU5  CONST_24  C19  C18  C17  C16     0.00   0.0  0
 LU5  CONST_25  C19  C09  C10  C16     0.00   0.0  0
 LU5  CONST_26  N15  C16  C17  C18   180.00   0.0  0
 LU5  CONST_27  C31  O32  C28  C29     0.00   0.0  0
 LU5  CONST_28  O32  C31  C30  C29     0.00   0.0  0
 LU5  CONST_29  O32  C28  C29  C30     0.00   0.0  0
 LU5  CONST_30  C13  C12  C11  C10   180.00   0.0  0
 LU5  CONST_31  N15  N14  C12  C13   180.00   0.0  0
 LU5  CONST_32  C07  C06  C21  C22   180.00   0.0  0
 LU5  CONST_33  N03  C04  C27  C22   180.00   0.0  0
 LU5  CONST_34  C30  C29  C28  C02   180.00   0.0  0
 LU5  CONST_35  C31  O32  C28  C02   180.00   0.0  0
 LU5  CONST_36  C07  C06  C05  C04   180.00   0.0  0
 LU5  CONST_37  N23  C22  C27  C04   180.00   0.0  0
 LU5  CONST_38  N23  C22  C21  C06   180.00   0.0  0
 LU5  CONST_39  N03  C04  C05  C06   180.00   0.0  0
 LU5  CONST_40  N08  C09  C10  C11     0.00   0.0  0
 LU5  CONST_41  N08  C09  C10  C16   180.00   0.0  0
 LU5  CONST_42  N08  C09  C19  C18   180.00   0.0  0
 LU5  CONST_43  H4   C17  C16  C10   180.00   0.0  0
 LU5  CONST_44  H10  C19  C09  C10   180.00   0.0  0
 LU5  CONST_45  H6   C05  C06  C21   180.00   0.0  0
 LU5  CONST_46  H14  C27  C22  C21   180.00   0.0  0
 LU5  CONST_47  H16  C30  C29  C28   180.00   0.0  0
 LU5  CONST_48  H17  C31  O32  C28   180.00   0.0  0
 LU5  CONST_49  H5   C21  C06  C05   180.00   0.0  0
 LU5  CONST_50  H9   C18  C19  C09   180.00   0.0  0
 LU5  CONST_51  H7   C11  C10  C09     0.00   0.0  0
 LU5  CONST_52  H15  C29  C30  C31   180.00   0.0  0
 LU5  CONST_53  C04  N03  C02  C28   180.00   0.0  0
 LU5  CONST_54  C09  N08  C07  C06   180.00   0.0  0
 LU5  CONST_58  C05  C04  N03  C02     0.00   0.0  0
 LU5  CONST_59  C27  C04  N03  C02   180.00   0.0  0
 LU5  CONST_63  H18  N03  C04  C05   180.00   0.0  0
 LU5  CONST_64  C25  C24  N23  C22     0.00   0.0  0
 LU5  CONST_65  O26  C24  N23  C22   180.00   0.0  0
 LU5  CONST_66  O01  C02  N03  C04     0.00   0.0  0
 LU5  CONST_67  O20  C07  N08  C09     0.00   0.0  0
 LU5  Var_01    N08  C07  C06  C21   -31.49  30.0  2
 LU5  Var_02    N03  C02  C28  C29     0.49  30.0  2
 LU5  Var_03    H1   C13  C12  C11   179.27  30.0  2
 LU5  Var_04    H11  C25  C24  N23  -153.15  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
 LU5  plan-1  C28  0.020
 LU5  plan-1  C02  0.020
 LU5  plan-1  C29  0.020
 LU5  plan-1  C30  0.020
 LU5  plan-1  C31  0.020
 LU5  plan-1  O32  0.020
 LU5  plan-1  H15  0.020
 LU5  plan-1  H16  0.020
 LU5  plan-1  H17  0.020
 LU5  plan-2  C21  0.020
 LU5  plan-2  C22  0.020
 LU5  plan-2  C04  0.020
 LU5  plan-2  C05  0.020
 LU5  plan-2  C06  0.020
 LU5  plan-2  C07  0.020
 LU5  plan-2  C27  0.020
 LU5  plan-2  N23  0.020
 LU5  plan-2  H5   0.020
 LU5  plan-2  H6   0.020
 LU5  plan-2  H14  0.020
 LU5  plan-2  N03  0.020
 LU5  plan-3  C10  0.020
 LU5  plan-3  C13  0.020
 LU5  plan-3  C17  0.020
 LU5  plan-3  C09  0.020
 LU5  plan-3  C11  0.020
 LU5  plan-3  C12  0.020
 LU5  plan-3  C16  0.020
 LU5  plan-3  C18  0.020
 LU5  plan-3  C19  0.020
 LU5  plan-3  N08  0.020
 LU5  plan-3  N14  0.020
 LU5  plan-3  N15  0.020
 LU5  plan-3  H4   0.020
 LU5  plan-3  H7   0.020
 LU5  plan-3  H9   0.020
 LU5  plan-3  H10  0.020
 LU5  plan-4  C22  0.020
 LU5  plan-4  C24  0.020
 LU5  plan-4  C25  0.020
 LU5  plan-4  N23  0.020
 LU5  plan-4  O26  0.020
 LU5  plan-4  H21  0.020
 LU5  plan-5  C28  0.020
 LU5  plan-5  C02  0.020
 LU5  plan-5  C04  0.020
 LU5  plan-5  O01  0.020
 LU5  plan-5  H18  0.020
 LU5  plan-5  N03  0.020
 LU5  plan-6  C06  0.020
 LU5  plan-6  C07  0.020
 LU5  plan-6  C09  0.020
 LU5  plan-6  N08  0.020
 LU5  plan-6  O20  0.020
 LU5  plan-6  H19  0.020

