# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 23:46:39 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: ~{N}-methyl-~{N}-[3-[(2-oxidanylidenechromen-4-yl)amino]propyl]thiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCCNC1=CC(=O)Oc2ccccc12)C(=O)c3sccc3
#
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
 7UU  7UU  ~{N}-methyl-~{N}-[3-[(2-oxidanylidenechromen-4-yl)amino]propyl]thiophene-2-carboxamide  ligand  42  24  .  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_7UU
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
 7UU  C1   C  CR16  0  -0.322  -6.3427  -1.4566   0.0405
 7UU  C2   C  CR16  0  -0.255  -5.9614  -2.7827   0.0169
 7UU  C3   C  CR16  0  -0.246  -4.6112  -3.1279   0.0085
 7UU  C4   C  CR16  0  -0.318  -3.6500  -2.1383   0.0216
 7UU  C5   C  CR66  0  -0.043  -4.0091  -0.7859   0.0396
 7UU  C6   C  CR66  0   0.359  -5.3668  -0.4654   0.0501
 7UU  O7   O  O     0  -0.474  -5.8024   0.8112   0.0702
 7UU  C8   C  CR6   0   0.525  -4.9476   1.8812   0.0730
 7UU  C9   C  CR16  0  -0.628  -3.5546   1.6025   0.0589
 7UU  C10  C  CR6   0   0.536  -3.0571   0.3203   0.0492
 7UU  O11  O  O     0  -0.471  -5.4700   2.9756   0.0856
 7UU  N12  N  NH1   0  -0.690  -1.7490   0.0587   0.0540
 7UU  C13  C  CH2   0  -0.259  -0.7234   1.0774   0.0511
 7UU  C14  C  CH2   0  -0.485   0.6504   0.4454   0.1957
 7UU  C15  C  CH2   0  -0.303   1.7410   1.5100   0.1845
 7UU  N16  N  NT    0  -0.460   3.0638   0.9433   0.3884
 7UU  C17  C  C     0   0.543   3.8064   0.6195  -0.6910
 7UU  C18  C  CR5   0  -0.329   5.0752  -0.1330  -0.5014
 7UU  S19  S  S2    0   0.243   5.2636  -1.5206   0.5053
 7UU  C20  C  CR15  0  -0.451   6.8549  -1.7881  -0.0526
 7UU  C21  C  CR15  0  -0.184   7.2329  -0.8532  -0.9691
 7UU  C22  C  CR15  0  -0.183   6.2053   0.0829  -1.2403
 7UU  O23  O  O     0  -0.484   3.4829   0.9282  -1.8316
 7UU  C24  C  CH3   0  -0.543   3.4699   0.7372   1.7665
 7UU  H1   H  HCR6  0   0.282  -7.3885  -1.1780   0.0490
 7UU  H2   H  HCR6  0   0.274  -6.7186  -3.5549   0.0071
 7UU  H3   H  HCR6  0   0.270  -4.3145  -4.1675  -0.0079
 7UU  H4   H  HCR6  0   0.261  -2.6097  -2.4370   0.0169
 7UU  H5   H  HCR6  0   0.285  -2.8989   2.4604   0.0517
 7UU  H6   H  HNH1  0   0.414  -1.4397  -0.8952  -0.0217
 7UU  H7   H  HCH2  0   0.246  -0.7743   1.6634  -0.8740
 7UU  H8   H  HCH2  0   0.246  -0.8981   1.7740   0.8770
 7UU  H9   H  HCH2  0   0.251   0.6909  -0.1237   1.1287
 7UU  H10  H  HCH2  0   0.250   0.8211  -0.2587  -0.6233
 7UU  H11  H  HCH2  0   0.265   1.7236   2.0584  -0.7557
 7UU  H12  H  HCH2  0   0.252   1.5621   2.2356   0.9800
 7UU  H14  H  HCR5  0   0.305   7.4285  -2.6197   0.3274
 7UU  H16  H  HCR5  0   0.273   8.2053  -0.8374  -1.4392
 7UU  H18  H  HCR5  0   0.272   6.2968   0.8895  -1.9536
 7UU  H20  H  HCH3  0   0.248   3.1400  -0.2234   2.1674
 7UU  H21  H  HCH3  0   0.266   4.5480   0.8134   1.8768
 7UU  H22  H  HCH3  0   0.264   3.0277   1.5214   2.3789

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
 7UU  C1   C2   aromatic  1.380  0.020  1.380
 7UU  C1   C6   aromatic  1.391  0.020  1.391
 7UU  C2   C3   aromatic  1.394  0.020  1.394
 7UU  O7   C6   single    1.349  0.020  1.349
 7UU  O7   C8   single    1.369  0.020  1.369
 7UU  C6   C5   aromatic  1.395  0.020  1.395
 7UU  O11  C8   double    1.213  0.020  1.213
 7UU  C8   C9   single    1.421  0.020  1.421
 7UU  C3   C4   aromatic  1.380  0.020  1.380
 7UU  C5   C4   aromatic  1.399  0.020  1.399
 7UU  C5   C10  single    1.459  0.020  1.459
 7UU  C9   C10  double    1.375  0.020  1.375
 7UU  C10  N12  single    1.334  0.020  1.334
 7UU  N12  C13  single    1.446  0.020  1.446
 7UU  C13  C14  single    1.519  0.020  1.519
 7UU  C21  C22  aromatic  1.416  0.020  1.416
 7UU  C21  C20  aromatic  1.363  0.020  1.363
 7UU  C14  C15  single    1.524  0.020  1.524
 7UU  C22  C18  aromatic  1.367  0.020  1.367
 7UU  C20  S19  aromatic  1.707  0.020  1.707
 7UU  C15  N16  single    1.453  0.020  1.453
 7UU  C18  S19  aromatic  1.725  0.020  1.725
 7UU  C18  C17  single    1.487  0.020  1.487
 7UU  N16  C17  single    1.350  0.020  1.350
 7UU  N16  C24  single    1.451  0.020  1.451
 7UU  C17  O23  double    1.225  0.020  1.225
 7UU  C1   H1   single    0.930  0.020  1.080
 7UU  C2   H2   single    0.930  0.020  1.080
 7UU  C3   H3   single    0.930  0.020  1.080
 7UU  C4   H4   single    0.930  0.020  1.080
 7UU  C9   H5   single    0.930  0.020  1.080
 7UU  N12  H6   single    0.860  0.020  1.020
 7UU  C13  H7   single    0.970  0.020  1.090
 7UU  C13  H8   single    0.970  0.020  1.090
 7UU  C14  H9   single    0.970  0.020  1.090
 7UU  C14  H10  single    0.970  0.020  1.090
 7UU  C15  H11  single    0.970  0.020  1.090
 7UU  C15  H12  single    0.970  0.020  1.090
 7UU  C20  H14  single    0.930  0.020  1.080
 7UU  C21  H16  single    0.930  0.020  1.080
 7UU  C22  H18  single    0.930  0.020  1.080
 7UU  C24  H20  single    0.970  0.020  1.090
 7UU  C24  H21  single    0.970  0.020  1.090
 7UU  C24  H22  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
 7UU  H1   C1   C6   119.63  3.000
 7UU  H1   C1   C2   120.97  3.000
 7UU  C6   C1   C2   119.40  3.000
 7UU  H2   C2   C3   120.09  3.000
 7UU  H2   C2   C1   119.52  3.000
 7UU  C3   C2   C1   120.39  3.000
 7UU  H3   C3   C4   119.91  3.000
 7UU  H3   C3   C2   120.27  3.000
 7UU  C4   C3   C2   119.82  3.000
 7UU  H4   C4   C5   120.89  3.000
 7UU  H4   C4   C3   118.14  3.000
 7UU  C5   C4   C3   120.97  3.000
 7UU  C10  C5   C6   117.43  3.000
 7UU  C10  C5   C4   124.42  3.000
 7UU  C6   C5   C4   118.16  3.000
 7UU  O7   C6   C5   122.13  3.000
 7UU  C5   C6   C1   121.27  3.000
 7UU  O7   C6   C1   116.61  3.000
 7UU  C8   O7   C6   122.54  3.000
 7UU  O11  C8   C9   126.83  3.000
 7UU  C9   C8   O7   117.31  3.000
 7UU  O11  C8   O7   115.86  3.000
 7UU  H5   C9   C10  121.39  3.000
 7UU  H5   C9   C8   116.09  3.000
 7UU  C10  C9   C8   122.52  3.000
 7UU  N12  C10  C9   122.51  3.000
 7UU  N12  C10  C5   119.41  3.000
 7UU  C9   C10  C5   118.08  3.000
 7UU  H6   N12  C13  116.74  3.000
 7UU  H6   N12  C10  119.17  3.000
 7UU  C13  N12  C10  123.88  3.000
 7UU  H8   C13  H7   106.81  3.000
 7UU  H8   C13  C14  109.71  3.000
 7UU  H7   C13  C14  110.17  3.000
 7UU  H8   C13  N12  109.49  3.000
 7UU  H7   C13  N12  110.21  3.000
 7UU  C14  C13  N12  110.38  3.000
 7UU  H10  C14  H9   107.34  3.000
 7UU  H10  C14  C15  109.42  3.000
 7UU  H9   C14  C15  110.07  3.000
 7UU  H10  C14  C13  109.75  3.000
 7UU  H9   C14  C13  109.35  3.000
 7UU  C15  C14  C13  110.84  3.000
 7UU  H12  C15  H11  106.98  3.000
 7UU  H12  C15  N16  107.82  3.000
 7UU  H11  C15  N16  109.40  3.000
 7UU  H12  C15  C14  109.98  3.000
 7UU  H11  C15  C14  110.29  3.000
 7UU  N16  C15  C14  112.20  3.000
 7UU  C24  N16  C17  124.85  3.000
 7UU  C24  N16  C15  116.31  3.000
 7UU  C17  N16  C15  118.82  3.000
 7UU  O23  C17  C18  118.13  3.000
 7UU  O23  C17  N16  122.61  3.000
 7UU  C18  C17  N16  119.26  3.000
 7UU  C22  C18  S19  110.63  3.000
 7UU  S19  C18  C17  125.08  3.000
 7UU  C22  C18  C17  123.79  3.000
 7UU  C20  S19  C18   92.13  3.000
 7UU  H14  C20  C21  128.17  3.000
 7UU  H14  C20  S19  120.07  3.000
 7UU  C21  C20  S19  111.76  3.000
 7UU  H16  C21  C22  124.07  3.000
 7UU  H16  C21  C20  123.53  3.000
 7UU  C22  C21  C20  112.39  3.000
 7UU  H18  C22  C21  123.93  3.000
 7UU  H18  C22  C18  123.00  3.000
 7UU  C21  C22  C18  113.07  3.000
 7UU  H22  C24  H21  107.19  3.000
 7UU  H22  C24  H20  107.72  3.000
 7UU  H21  C24  H20  108.92  3.000
 7UU  H22  C24  N16  108.55  3.000
 7UU  H21  C24  N16  111.35  3.000
 7UU  H20  C24  N16  112.89  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
 7UU  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 7UU  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 7UU  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 7UU  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 7UU  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 7UU  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 7UU  CONST_07  C20  C21  C22  C18     0.00   0.0  0
 7UU  CONST_08  C21  C20  S19  C18     0.00   0.0  0
 7UU  CONST_09  C22  C21  C20  S19     0.00   0.0  0
 7UU  CONST_10  C21  C22  C18  S19     0.00   0.0  0
 7UU  CONST_11  C22  C18  S19  C20     0.00   0.0  0
 7UU  CONST_12  C21  C22  C18  C17   180.00   0.0  0
 7UU  CONST_13  C20  S19  C18  C17   180.00   0.0  0
 7UU  CONST_14  H3   C3   C2   C1    180.00   0.0  0
 7UU  CONST_15  H4   C4   C3   C2    180.00   0.0  0
 7UU  CONST_16  H1   C1   C2   C3    180.00   0.0  0
 7UU  CONST_17  H2   C2   C3   C4    180.00   0.0  0
 7UU  CONST_18  H16  C21  C22  C18   180.00   0.0  0
 7UU  CONST_19  H14  C20  S19  C18   180.00   0.0  0
 7UU  CONST_20  H18  C22  C18  S19   180.00   0.0  0
 7UU  CONST_21  C18  C17  N16  C15   180.00   0.0  0
 7UU  CONST_22  C24  N16  C17  C18     0.00   0.0  0
 7UU  CONST_23  O23  C17  N16  C15     0.00   0.0  0
 7UU  CONST_24  C24  N16  C17  O23   180.00   0.0  0
 7UU  Var_01    C9   C10  C5   C4    179.62  30.0  1
 7UU  Var_02    C8   C9   C10  C5      0.63  30.0  1
 7UU  Var_03    C9   C8   O7   C6     -0.24  30.0  1
 7UU  Var_04    C10  C9   C8   O7     -0.31  30.0  1
 7UU  Var_05    C13  N12  C10  C5    179.41  30.0  2
 7UU  Var_06    C22  C18  C17  N16  -142.76  30.0  2
 7UU  Var_07    C14  C13  N12  C10   174.45  30.0  3
 7UU  Var_08    C15  C14  C13  N12   179.62  30.0  3
 7UU  Var_09    N16  C15  C14  C13   177.12  30.0  3
 7UU  Var_10    C17  N16  C15  C14    93.52  30.0  3
 7UU  Var_11    H20  C24  N16  C15    86.33  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
 7UU  plan-1  C17  0.020
 7UU  plan-1  C18  0.020
 7UU  plan-1  S19  0.020
 7UU  plan-1  C20  0.020
 7UU  plan-1  C21  0.020
 7UU  plan-1  C22  0.020
 7UU  plan-1  H14  0.020
 7UU  plan-1  H16  0.020
 7UU  plan-1  H18  0.020
 7UU  plan-2  C1   0.020
 7UU  plan-2  C2   0.020
 7UU  plan-2  C3   0.020
 7UU  plan-2  C4   0.020
 7UU  plan-2  C5   0.020
 7UU  plan-2  C6   0.020
 7UU  plan-2  O7   0.020
 7UU  plan-2  C10  0.020
 7UU  plan-2  H1   0.020
 7UU  plan-2  H2   0.020
 7UU  plan-2  H3   0.020
 7UU  plan-2  H4   0.020
 7UU  plan-3  C15  0.020
 7UU  plan-3  N16  0.020
 7UU  plan-3  C17  0.020
 7UU  plan-3  C18  0.020
 7UU  plan-3  O23  0.020
 7UU  plan-3  C24  0.020
 7UU  plan-4  O7   0.020
 7UU  plan-4  C8   0.020
 7UU  plan-4  C9   0.020
 7UU  plan-4  O11  0.020

