# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:22:53 2021
#   Inital geometry file: a 73 line input string
#   Ligand name: N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2nc(NC(=O)C3CC3)sc2c1
#
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
 UX7  UX7  N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide  ligand  29  17  .  2022-07-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UX7
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
 UX7  N1   N  NH1   0  -0.715  -25.6930  13.5649  30.0355
 UX7  C4   C  CR56  0   0.324  -23.4835  12.5804  27.5143
 UX7  C5   C  CR5   0   0.293  -24.6006  13.3051  29.2496
 UX7  C6   C  C     0   0.615  -25.6511  14.1751  31.2565
 UX7  C7   C  CH1   0  -0.440  -26.9638  14.3465  31.9092
 UX7  C8   C  CH2   0  -0.461  -27.1839  15.5932  32.7317
 UX7  C10  C  CR56  0  -0.219  -22.4049  13.0745  28.2524
 UX7  N    N  N     0  -0.444  -24.7159  12.7262  28.1074
 UX7  C    C  CH3   0  -0.439  -18.5302  12.8073  26.6892
 UX7  O    O  O2    0  -0.471  -19.6497  12.2921  25.9978
 UX7  C1   C  CR6   0   0.375  -20.8668  12.4231  26.5597
 UX7  C11  C  CR16  0  -0.418  -21.0910  13.0088  27.7988
 UX7  C2   C  CR16  0  -0.343  -21.9424  11.9204  25.8054
 UX7  C3   C  CR16  0  -0.298  -23.2362  11.9956  26.2707
 UX7  C9   C  CH2   0  -0.461  -27.0144  14.2909  33.4161
 UX7  O1   O  O     0  -0.462  -24.5933  14.5396  31.7396
 UX7  S    S  S2    0   0.221  -22.9808  13.7454  29.7487
 UX7  H1   H  HNH1  0   0.429  -26.5826  13.2836  29.6470
 UX7  H2   H  HCH1  0   0.294  -27.8215  13.9556  31.3758
 UX7  H3   H  HCH2  0   0.265  -26.3720  16.3067  32.7761
 UX7  H4   H  HCH2  0   0.272  -28.1719  16.0298  32.6801
 UX7  H5   H  HCH3  0   0.262  -17.6626  12.6102  26.0645
 UX7  H6   H  HCH3  0   0.229  -18.6111  13.8859  26.8497
 UX7  H7   H  HCH3  0   0.229  -18.3860  12.3178  27.6563
 UX7  H8   H  HCR6  0   0.293  -20.2850  13.4043  28.4019
 UX7  H9   H  HCR6  0   0.268  -21.7371  11.4683  24.8433
 UX7  H10  H  HCR6  0   0.265  -24.0556  11.6072  25.6798
 UX7  H11  H  HCH2  0   0.271  -27.8835  13.8126  33.8468
 UX7  H12  H  HCH2  0   0.265  -26.0845  14.1010  33.9356

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
 UX7  C2   C3   aromatic  1.377  0.020  1.377
 UX7  C2   C1   aromatic  1.407  0.020  1.407
 UX7  O    C1   single    1.347  0.020  1.347
 UX7  O    C    single    1.413  0.020  1.413
 UX7  C3   C4   aromatic  1.396  0.020  1.396
 UX7  C1   C11  aromatic  1.389  0.020  1.389
 UX7  C4   N    aromatic  1.375  0.020  1.375
 UX7  C4   C10  aromatic  1.397  0.020  1.397
 UX7  C11  C10  aromatic  1.391  0.020  1.391
 UX7  N    C5   aromatic  1.286  0.020  1.286
 UX7  C10  S    aromatic  1.738  0.020  1.738
 UX7  C5   S    aromatic  1.751  0.020  1.751
 UX7  C5   N1   single    1.371  0.020  1.371
 UX7  N1   C6   single    1.366  0.020  1.366
 UX7  C6   O1   double    1.219  0.020  1.219
 UX7  C6   C7   single    1.476  0.020  1.476
 UX7  C7   C8   single    1.510  0.020  1.510
 UX7  C7   C9   single    1.509  0.020  1.509
 UX7  C8   C9   single    1.481  0.020  1.481
 UX7  N1   H1   single    0.860  0.020  1.020
 UX7  C7   H2   single    0.970  0.020  1.090
 UX7  C8   H3   single    0.970  0.020  1.090
 UX7  C8   H4   single    0.970  0.020  1.090
 UX7  C    H5   single    0.970  0.020  1.090
 UX7  C    H6   single    0.970  0.020  1.090
 UX7  C    H7   single    0.970  0.020  1.090
 UX7  C11  H8   single    0.930  0.020  1.080
 UX7  C2   H9   single    0.930  0.020  1.080
 UX7  C3   H10  single    0.930  0.020  1.080
 UX7  C9   H11  single    0.970  0.020  1.090
 UX7  C9   H12  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
 UX7  H1   N1   C6   119.67  3.000
 UX7  H1   N1   C5   115.37  3.000
 UX7  C6   N1   C5   124.96  3.000
 UX7  C3   C4   N    125.96  3.000
 UX7  N    C4   C10  115.24  3.000
 UX7  C3   C4   C10  118.80  3.000
 UX7  S    C5   N    116.70  3.000
 UX7  S    C5   N1   121.75  3.000
 UX7  N    C5   N1   121.55  3.000
 UX7  O1   C6   C7   124.19  3.000
 UX7  C7   C6   N1   114.83  3.000
 UX7  O1   C6   N1   120.97  3.000
 UX7  H2   C7   C9   116.87  3.000
 UX7  H2   C7   C8   116.80  3.000
 UX7  C9   C7   C8    58.76  3.000
 UX7  H2   C7   C6   116.40  3.000
 UX7  C9   C7   C6   117.85  3.000
 UX7  C8   C7   C6   117.81  3.000
 UX7  H4   C8   H3   114.92  3.000
 UX7  H4   C8   C9   118.79  3.000
 UX7  H3   C8   C9   118.37  3.000
 UX7  H4   C8   C7   116.14  3.000
 UX7  H3   C8   C7   117.23  3.000
 UX7  C9   C8   C7    60.59  3.000
 UX7  S    C10  C11  127.72  3.000
 UX7  S    C10  C4   109.60  3.000
 UX7  C11  C10  C4   122.68  3.000
 UX7  C5   N    C4   110.52  3.000
 UX7  H7   C    H6   108.75  3.000
 UX7  H7   C    H5   108.78  3.000
 UX7  H6   C    H5   108.80  3.000
 UX7  H7   C    O    111.97  3.000
 UX7  H6   C    O    111.89  3.000
 UX7  H5   C    O    106.56  3.000
 UX7  C1   O    C    118.44  3.000
 UX7  C2   C1   C11  120.38  3.000
 UX7  C11  C1   O    124.00  3.000
 UX7  C2   C1   O    115.62  3.000
 UX7  H8   C11  C1   122.10  3.000
 UX7  H8   C11  C10  120.30  3.000
 UX7  C1   C11  C10  117.60  3.000
 UX7  H9   C2   C3   120.09  3.000
 UX7  H9   C2   C1   118.74  3.000
 UX7  C3   C2   C1   121.17  3.000
 UX7  H10  C3   C2   120.47  3.000
 UX7  H10  C3   C4   120.16  3.000
 UX7  C2   C3   C4   119.36  3.000
 UX7  H12  C9   H11  114.94  3.000
 UX7  H12  C9   C8   118.34  3.000
 UX7  H11  C9   C8   118.75  3.000
 UX7  H12  C9   C7   117.21  3.000
 UX7  H11  C9   C7   116.17  3.000
 UX7  C8   C9   C7    60.65  3.000
 UX7  C10  S    C5    87.94  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
 UX7  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 UX7  CONST_02  S    C5   N    C4      0.00   0.0  0
 UX7  CONST_03  C1   C11  C10  C4      0.00   0.0  0
 UX7  CONST_04  C5   S    C10  C4      0.00   0.0  0
 UX7  CONST_05  C3   C4   N    C5    180.00   0.0  0
 UX7  CONST_06  C10  C4   N    C5      0.00   0.0  0
 UX7  CONST_07  C11  C10  S    C5    180.00   0.0  0
 UX7  CONST_08  C2   C3   C4   C10     0.00   0.0  0
 UX7  CONST_09  C2   C1   C11  C10     0.00   0.0  0
 UX7  CONST_10  N    C5   S    C10     0.00   0.0  0
 UX7  CONST_11  C2   C3   C4   N     180.00   0.0  0
 UX7  CONST_12  C11  C10  C4   N     180.00   0.0  0
 UX7  CONST_13  S    C10  C4   N       0.00   0.0  0
 UX7  CONST_14  S    C10  C11  C1    180.00   0.0  0
 UX7  CONST_15  C3   C2   C1   C11     0.00   0.0  0
 UX7  CONST_16  C3   C4   C10  C11     0.00   0.0  0
 UX7  CONST_17  S    C10  C4   C3    180.00   0.0  0
 UX7  CONST_18  C4   N    C5   N1    180.00   0.0  0
 UX7  CONST_19  C10  S    C5   N1    180.00   0.0  0
 UX7  CONST_20  O    C1   C11  C10   180.00   0.0  0
 UX7  CONST_21  C3   C2   C1   O     180.00   0.0  0
 UX7  CONST_22  H9   C2   C3   C4    180.00   0.0  0
 UX7  CONST_23  H8   C11  C10  C4    180.00   0.0  0
 UX7  CONST_24  H10  C3   C4   C10   180.00   0.0  0
 UX7  CONST_25  C7   C6   N1   C5    180.00   0.0  0
 UX7  CONST_26  N    C5   N1   C6    180.00   0.0  0
 UX7  CONST_27  S    C5   N1   C6      0.00   0.0  0
 UX7  CONST_28  H1   N1   C5   N       0.00   0.0  0
 UX7  CONST_29  O1   C6   N1   C5      0.00   0.0  0
 UX7  Var_01    C9   C8   C7   C6   -107.33  30.0  1
 UX7  Var_02    H11  C9   C8   C7   -105.58  30.0  1
 UX7  Var_03    C8   C7   C6   N1   -144.77  30.0  3
 UX7  Var_04    C2   C1   O    C     178.43  30.0  2
 UX7  Var_05    H5   C    O    C1   -179.31  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 UX7  chir_01  C7  C6  C8  C9  both

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
 UX7  plan-1  N1   0.020
 UX7  plan-1  C4   0.020
 UX7  plan-1  C5   0.020
 UX7  plan-1  C10  0.020
 UX7  plan-1  N    0.020
 UX7  plan-1  O    0.020
 UX7  plan-1  C1   0.020
 UX7  plan-1  C11  0.020
 UX7  plan-1  C2   0.020
 UX7  plan-1  C3   0.020
 UX7  plan-1  S    0.020
 UX7  plan-1  H8   0.020
 UX7  plan-1  H9   0.020
 UX7  plan-1  H10  0.020
 UX7  plan-2  N1   0.020
 UX7  plan-2  C5   0.020
 UX7  plan-2  C6   0.020
 UX7  plan-2  C7   0.020
 UX7  plan-2  O1   0.020
 UX7  plan-2  H1   0.020

