# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 02:07:00 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: N-(3-aminopropyl)-2-[(3-methylphenyl)methoxy]-N-[(thiophen-2-yl)methyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(COc2ccccc2C(=O)N(CCCN)Cc3sccc3)c1
#
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
 LQ7  LQ7  N-(3-aminopropyl)-2-[(3-methylphenyl)methoxy]-N-[(thiophen-2-yl)methyl]benzamide  ligand  54  28  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LQ7
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
 LQ7  C02   C  C     0   0.544   1.4630   0.7997   1.8137
 LQ7  C04   C  CH2   0  -0.396   2.0647  -1.5259   1.8275
 LQ7  C05   C  CR5   0  -0.137   0.9567  -2.3394   1.2336
 LQ7  C06   C  CR15  0  -0.237   1.0502  -3.5913   0.7022
 LQ7  C07   C  CR15  0  -0.192  -0.1956  -4.0904   0.2316
 LQ7  C08   C  CR15  0  -0.455  -1.2075  -3.1976   0.4060
 LQ7  C10   C  CH2   0  -0.303   2.9143  -0.0565   0.0070
 LQ7  C11   C  CH2   0  -0.439   2.0629  -0.2975  -1.2339
 LQ7  C12   C  CH2   0  -0.277   2.8685  -0.0933  -2.5069
 LQ7  C14   C  CR6   0  -0.191   1.6049   2.1727   1.2293
 LQ7  C15   C  CR6   0   0.403   0.5778   2.6681   0.4200
 LQ7  C17   C  CH2   0  -0.286  -1.3911   2.1385  -0.8218
 LQ7  C18   C  CR6   0   0.144  -2.2127   0.9085  -1.0587
 LQ7  C19   C  CR16  0  -0.336  -3.2918   0.6190  -0.2323
 LQ7  C20   C  CR6   0   0.112  -4.0469  -0.5390  -0.3996
 LQ7  C21   C  CH3   0  -0.723  -5.2254  -0.8230   0.4857
 LQ7  C22   C  CR16  0  -0.313  -3.6946  -1.4117  -1.4264
 LQ7  C23   C  CR16  0  -0.217  -2.6159  -1.1370  -2.2551
 LQ7  C24   C  CR16  0  -0.304  -1.8736   0.0189  -2.0715
 LQ7  C25   C  CR16  0  -0.380   0.6470   3.9705  -0.0655
 LQ7  C26   C  CR16  0  -0.241   1.7310   4.7722   0.2723
 LQ7  C27   C  CR16  0  -0.276   2.7470   4.2908   1.0825
 LQ7  C28   C  CR16  0  -0.243   2.6770   2.9870   1.5583
 LQ7  N03   N  NT    0  -0.435   2.1917  -0.1925   1.2639
 LQ7  N13   N  NH2   0  -0.799   2.0288  -0.2774  -3.6812
 LQ7  O01   O  O     0  -0.490   0.7247   0.6236   2.7731
 LQ7  O16   O  O2    0  -0.458  -0.4174   1.8032   0.1584
 LQ7  S09   S  S2    0   0.233  -0.6615  -1.7529   1.1477
 LQ7  H042  H  HCH2  0   0.280   1.9403  -1.4363   2.9067
 LQ7  H041  H  HCH2  0   0.274   3.0034  -2.0560   1.6611
 LQ7  H061  H  HCR5  0   0.258   1.9828  -4.1362   0.6411
 LQ7  H071  H  HCR5  0   0.259  -0.3264  -5.0616  -0.2244
 LQ7  H081  H  HCR5  0   0.282  -2.2435  -3.3075   0.1276
 LQ7  H101  H  HCH2  0   0.251   3.7460  -0.7641   0.0315
 LQ7  H102  H  HCH2  0   0.259   3.3622   0.9359  -0.0409
 LQ7  H111  H  HCH2  0   0.237   1.6461  -1.3066  -1.2216
 LQ7  H112  H  HCH2  0   0.232   1.2107   0.3866  -1.2231
 LQ7  H122  H  HCH2  0   0.190   3.3567   0.8921  -2.4685
 LQ7  H121  H  HCH2  0   0.217   3.6755  -0.8304  -2.5450
 LQ7  H172  H  HCH2  0   0.242  -0.9029   2.4612  -1.7477
 LQ7  H171  H  HCH2  0   0.245  -2.0145   2.9660  -0.4670
 LQ7  H191  H  HCR6  0   0.240  -3.5525   1.3133   0.5600
 LQ7  H212  H  HCH3  0   0.248  -6.1203  -0.3132   0.1228
 LQ7  H211  H  HCH3  0   0.243  -5.4514  -1.8884   0.5190
 LQ7  H213  H  HCH3  0   0.243  -5.0519  -0.4827   1.5064
 LQ7  H221  H  HCR6  0   0.248  -4.2668  -2.3205  -1.5741
 LQ7  H231  H  HCR6  0   0.250  -2.3512  -1.8317  -3.0417
 LQ7  H241  H  HCR6  0   0.237  -1.0254   0.2213  -2.7150
 LQ7  H251  H  HCR6  0   0.285  -0.1346   4.3740  -0.6952
 LQ7  H261  H  HCR6  0   0.263   1.7739   5.7848  -0.1071
 LQ7  H271  H  HCR6  0   0.257   3.5860   4.9211   1.3444
 LQ7  H281  H  HCR6  0   0.264   3.4692   2.5985   2.1871
 LQ7  H131  H  HNH2  0   0.340   1.3611   0.4820  -3.7357
 LQ7  H132  H  HNH2  0   0.347   2.5940  -0.1993  -4.5171

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
 LQ7  C07  C08   aromatic  1.361  0.020  1.361
 LQ7  C07  C06   aromatic  1.422  0.020  1.422
 LQ7  C08  S09   aromatic  1.713  0.020  1.713
 LQ7  C06  C05   aromatic  1.363  0.020  1.363
 LQ7  S09  C05   aromatic  1.723  0.020  1.723
 LQ7  C12  N13   single    1.455  0.020  1.455
 LQ7  C12  C11   single    1.520  0.020  1.520
 LQ7  C11  C10   single    1.524  0.020  1.524
 LQ7  C05  C04   single    1.497  0.020  1.497
 LQ7  C04  N03   single    1.453  0.020  1.453
 LQ7  C10  N03   single    1.456  0.020  1.456
 LQ7  C28  C27   aromatic  1.390  0.020  1.390
 LQ7  C28  C14   aromatic  1.386  0.020  1.386
 LQ7  N03  C02   single    1.348  0.020  1.348
 LQ7  C27  C26   aromatic  1.386  0.020  1.386
 LQ7  C02  O01   double    1.223  0.020  1.223
 LQ7  C02  C14   single    1.499  0.020  1.499
 LQ7  C14  C15   aromatic  1.398  0.020  1.398
 LQ7  C26  C25   aromatic  1.390  0.020  1.390
 LQ7  C15  C25   aromatic  1.392  0.020  1.392
 LQ7  C15  O16   single    1.344  0.020  1.344
 LQ7  O16  C17   single    1.422  0.020  1.422
 LQ7  C17  C18   single    1.498  0.020  1.498
 LQ7  C24  C18   aromatic  1.390  0.020  1.390
 LQ7  C24  C23   aromatic  1.386  0.020  1.386
 LQ7  C18  C19   aromatic  1.390  0.020  1.390
 LQ7  C23  C22   aromatic  1.388  0.020  1.388
 LQ7  C19  C20   aromatic  1.392  0.020  1.392
 LQ7  C22  C20   aromatic  1.393  0.020  1.393
 LQ7  C20  C21   single    1.501  0.020  1.501
 LQ7  C04  H042  single    0.970  0.020  1.090
 LQ7  C04  H041  single    0.970  0.020  1.090
 LQ7  C06  H061  single    0.930  0.020  1.080
 LQ7  C07  H071  single    0.930  0.020  1.080
 LQ7  C08  H081  single    0.930  0.020  1.080
 LQ7  C10  H101  single    0.970  0.020  1.090
 LQ7  C10  H102  single    0.970  0.020  1.090
 LQ7  C11  H111  single    0.970  0.020  1.090
 LQ7  C11  H112  single    0.970  0.020  1.090
 LQ7  C12  H122  single    0.970  0.020  1.090
 LQ7  C12  H121  single    0.970  0.020  1.090
 LQ7  C17  H172  single    0.970  0.020  1.090
 LQ7  C17  H171  single    0.970  0.020  1.090
 LQ7  C19  H191  single    0.930  0.020  1.080
 LQ7  C21  H212  single    0.970  0.020  1.090
 LQ7  C21  H211  single    0.970  0.020  1.090
 LQ7  C21  H213  single    0.970  0.020  1.090
 LQ7  C22  H221  single    0.930  0.020  1.080
 LQ7  C23  H231  single    0.930  0.020  1.080
 LQ7  C24  H241  single    0.930  0.020  1.080
 LQ7  C25  H251  single    0.930  0.020  1.080
 LQ7  C26  H261  single    0.930  0.020  1.080
 LQ7  C27  H271  single    0.930  0.020  1.080
 LQ7  C28  H281  single    0.930  0.020  1.080
 LQ7  N13  H131  single    0.890  0.020  1.040
 LQ7  N13  H132  single    0.890  0.020  1.040

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
 LQ7  O01   C02  N03   122.69  3.000
 LQ7  O01   C02  C14   119.65  3.000
 LQ7  N03   C02  C14   117.64  3.000
 LQ7  H041  C04  H042  106.81  3.000
 LQ7  H041  C04  N03   108.15  3.000
 LQ7  H042  C04  N03   108.57  3.000
 LQ7  H041  C04  C05   108.20  3.000
 LQ7  H042  C04  C05   110.67  3.000
 LQ7  N03   C04  C05   114.16  3.000
 LQ7  S09   C05  C06   110.95  3.000
 LQ7  S09   C05  C04   121.99  3.000
 LQ7  C06   C05  C04   127.07  3.000
 LQ7  H061  C06  C07   124.03  3.000
 LQ7  H061  C06  C05   122.93  3.000
 LQ7  C07   C06  C05   113.03  3.000
 LQ7  H071  C07  C08   123.62  3.000
 LQ7  H071  C07  C06   124.12  3.000
 LQ7  C08   C07  C06   112.26  3.000
 LQ7  H081  C08  S09   120.26  3.000
 LQ7  H081  C08  C07   127.92  3.000
 LQ7  S09   C08  C07   111.82  3.000
 LQ7  H102  C10  H101  106.13  3.000
 LQ7  H102  C10  N03   109.08  3.000
 LQ7  H101  C10  N03   107.34  3.000
 LQ7  H102  C10  C11   109.75  3.000
 LQ7  H101  C10  C11   109.95  3.000
 LQ7  N03   C10  C11   114.26  3.000
 LQ7  H112  C11  H111  106.31  3.000
 LQ7  H112  C11  C12   109.72  3.000
 LQ7  H111  C11  C12   109.63  3.000
 LQ7  H112  C11  C10   109.18  3.000
 LQ7  H111  C11  C10   110.50  3.000
 LQ7  C12   C11  C10   111.37  3.000
 LQ7  H121  C12  H122  106.11  3.000
 LQ7  H121  C12  N13   108.20  3.000
 LQ7  H122  C12  N13   113.41  3.000
 LQ7  H121  C12  C11   109.25  3.000
 LQ7  H122  C12  C11   109.04  3.000
 LQ7  N13   C12  C11   110.66  3.000
 LQ7  C28   C14  C15   119.83  3.000
 LQ7  C15   C14  C02   118.73  3.000
 LQ7  C28   C14  C02   121.26  3.000
 LQ7  O16   C15  C25   124.82  3.000
 LQ7  O16   C15  C14   115.37  3.000
 LQ7  C25   C15  C14   119.80  3.000
 LQ7  H171  C17  H172  107.76  3.000
 LQ7  H171  C17  O16   110.17  3.000
 LQ7  H172  C17  O16   110.30  3.000
 LQ7  H171  C17  C18   111.06  3.000
 LQ7  H172  C17  C18   110.65  3.000
 LQ7  O16   C17  C18   106.92  3.000
 LQ7  C24   C18  C19   119.30  3.000
 LQ7  C19   C18  C17   120.19  3.000
 LQ7  C24   C18  C17   120.46  3.000
 LQ7  H191  C19  C20   119.31  3.000
 LQ7  H191  C19  C18   119.17  3.000
 LQ7  C20   C19  C18   121.52  3.000
 LQ7  C22   C20  C21   120.98  3.000
 LQ7  C21   C20  C19   120.81  3.000
 LQ7  C22   C20  C19   118.20  3.000
 LQ7  H213  C21  H211  108.05  3.000
 LQ7  H213  C21  H212  107.21  3.000
 LQ7  H211  C21  H212  107.26  3.000
 LQ7  H213  C21  C20   111.61  3.000
 LQ7  H211  C21  C20   111.46  3.000
 LQ7  H212  C21  C20   111.04  3.000
 LQ7  H221  C22  C23   119.66  3.000
 LQ7  H221  C22  C20   119.49  3.000
 LQ7  C23   C22  C20   120.85  3.000
 LQ7  H231  C23  C24   120.04  3.000
 LQ7  H231  C23  C22   119.81  3.000
 LQ7  C24   C23  C22   120.15  3.000
 LQ7  H241  C24  C23   119.75  3.000
 LQ7  H241  C24  C18   120.27  3.000
 LQ7  C23   C24  C18   119.97  3.000
 LQ7  H251  C25  C26   119.32  3.000
 LQ7  H251  C25  C15   121.09  3.000
 LQ7  C26   C25  C15   119.59  3.000
 LQ7  H261  C26  C27   120.06  3.000
 LQ7  H261  C26  C25   119.04  3.000
 LQ7  C27   C26  C25   120.90  3.000
 LQ7  H271  C27  C28   120.19  3.000
 LQ7  H271  C27  C26   120.53  3.000
 LQ7  C28   C27  C26   119.29  3.000
 LQ7  H281  C28  C27   119.89  3.000
 LQ7  H281  C28  C14   119.52  3.000
 LQ7  C27   C28  C14   120.59  3.000
 LQ7  C10   N03  C04   117.63  3.000
 LQ7  C10   N03  C02   123.47  3.000
 LQ7  C04   N03  C02   118.03  3.000
 LQ7  H132  N13  H131  105.43  3.000
 LQ7  H132  N13  C12   109.54  3.000
 LQ7  H131  N13  C12   109.21  3.000
 LQ7  C17   O16  C15   119.30  3.000
 LQ7  C08   S09  C05    91.94  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
 LQ7  CONST_01  C08   C07  C06  C05     0.00   0.0  0
 LQ7  CONST_02  C07   C08  S09  C05     0.00   0.0  0
 LQ7  CONST_03  S09   C08  C07  C06     0.00   0.0  0
 LQ7  CONST_04  C08   S09  C05  C06     0.00   0.0  0
 LQ7  CONST_05  S09   C05  C06  C07     0.00   0.0  0
 LQ7  CONST_06  C26   C27  C28  C14     0.00   0.0  0
 LQ7  CONST_07  C26   C25  C15  C14     0.00   0.0  0
 LQ7  CONST_08  C27   C28  C14  C15     0.00   0.0  0
 LQ7  CONST_09  C27   C26  C25  C15     0.00   0.0  0
 LQ7  CONST_10  C22   C23  C24  C18     0.00   0.0  0
 LQ7  CONST_11  C22   C20  C19  C18     0.00   0.0  0
 LQ7  CONST_12  C23   C24  C18  C19     0.00   0.0  0
 LQ7  CONST_13  C23   C22  C20  C19     0.00   0.0  0
 LQ7  CONST_14  C24   C18  C19  C20     0.00   0.0  0
 LQ7  CONST_15  C24   C23  C22  C20     0.00   0.0  0
 LQ7  CONST_16  C28   C27  C26  C25     0.00   0.0  0
 LQ7  CONST_17  C28   C14  C15  C25     0.00   0.0  0
 LQ7  CONST_18  C27   C28  C14  C02   180.00   0.0  0
 LQ7  CONST_19  C25   C15  C14  C02   180.00   0.0  0
 LQ7  CONST_20  C07   C06  C05  C04   180.00   0.0  0
 LQ7  CONST_21  C08   S09  C05  C04   180.00   0.0  0
 LQ7  CONST_22  C23   C24  C18  C17   180.00   0.0  0
 LQ7  CONST_23  C20   C19  C18  C17   180.00   0.0  0
 LQ7  CONST_24  C21   C20  C19  C18   180.00   0.0  0
 LQ7  CONST_25  C23   C22  C20  C21   180.00   0.0  0
 LQ7  CONST_26  O16   C15  C25  C26   180.00   0.0  0
 LQ7  CONST_27  O16   C15  C14  C28   180.00   0.0  0
 LQ7  CONST_28  H071  C07  C06  C05   180.00   0.0  0
 LQ7  CONST_29  H081  C08  S09  C05   180.00   0.0  0
 LQ7  CONST_30  H061  C06  C07  C08   180.00   0.0  0
 LQ7  CONST_31  H271  C27  C28  C14   180.00   0.0  0
 LQ7  CONST_32  H251  C25  C15  C14   180.00   0.0  0
 LQ7  CONST_33  H281  C28  C14  C15   180.00   0.0  0
 LQ7  CONST_34  H261  C26  C25  C15   180.00   0.0  0
 LQ7  CONST_35  H231  C23  C24  C18   180.00   0.0  0
 LQ7  CONST_36  H241  C24  C18  C19   180.00   0.0  0
 LQ7  CONST_37  H221  C22  C20  C19   180.00   0.0  0
 LQ7  CONST_38  H191  C19  C20  C22   180.00   0.0  0
 LQ7  CONST_39  C14   C02  N03  C04   180.00   0.0  0
 LQ7  CONST_40  C14   C02  N03  C10     0.00   0.0  0
 LQ7  CONST_41  O01   C02  N03  C04     0.00   0.0  0
 LQ7  CONST_42  O01   C02  N03  C10   180.00   0.0  0
 LQ7  Var_01    N03   C04  C05  C06   127.06  30.0  2
 LQ7  Var_02    N03   C02  C14  C15   104.82  30.0  2
 LQ7  Var_03    C18   C17  O16  C15   170.44  30.0  3
 LQ7  Var_04    C25   C15  O16  C17     9.16  30.0  2
 LQ7  Var_05    O16   C17  C18  C19    84.89  30.0  2
 LQ7  Var_06    H212  C21  C20  C19    83.71  30.0  2
 LQ7  Var_07    C05   C04  N03  C02    87.81  30.0  3
 LQ7  Var_08    C11   C10  N03  C02   -83.96  30.0  2
 LQ7  Var_09    N13   C12  C11  C10  -177.84  30.0  1
 LQ7  Var_10    N03   C10  C11  C12   178.08  30.0  3
 LQ7  Var_11    H131  N13  C12  C11    68.78  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
 LQ7  plan-1  C04   0.020
 LQ7  plan-1  C05   0.020
 LQ7  plan-1  C06   0.020
 LQ7  plan-1  C07   0.020
 LQ7  plan-1  C08   0.020
 LQ7  plan-1  S09   0.020
 LQ7  plan-1  H061  0.020
 LQ7  plan-1  H071  0.020
 LQ7  plan-1  H081  0.020
 LQ7  plan-2  C17   0.020
 LQ7  plan-2  C18   0.020
 LQ7  plan-2  C19   0.020
 LQ7  plan-2  C20   0.020
 LQ7  plan-2  C21   0.020
 LQ7  plan-2  C22   0.020
 LQ7  plan-2  C23   0.020
 LQ7  plan-2  C24   0.020
 LQ7  plan-2  H191  0.020
 LQ7  plan-2  H221  0.020
 LQ7  plan-2  H231  0.020
 LQ7  plan-2  H241  0.020
 LQ7  plan-3  C02   0.020
 LQ7  plan-3  C14   0.020
 LQ7  plan-3  C15   0.020
 LQ7  plan-3  C25   0.020
 LQ7  plan-3  C26   0.020
 LQ7  plan-3  C27   0.020
 LQ7  plan-3  C28   0.020
 LQ7  plan-3  O16   0.020
 LQ7  plan-3  H251  0.020
 LQ7  plan-3  H261  0.020
 LQ7  plan-3  H271  0.020
 LQ7  plan-3  H281  0.020
 LQ7  plan-4  C02   0.020
 LQ7  plan-4  C04   0.020
 LQ7  plan-4  C10   0.020
 LQ7  plan-4  C14   0.020
 LQ7  plan-4  N03   0.020
 LQ7  plan-4  O01   0.020

