# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 19:12:50 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2sc3ccccc3n2
#
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
 AWM  AWM  2-(4-methylpiperazin-1-yl)-1,3-benzothiazole  ligand  31  16  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AWM
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
 AWM  N1   N  NT    0  -0.407  -4.0796   0.1479   0.3121
 AWM  N3   N  N     0  -0.483   0.8434   1.0336   0.2243
 AWM  C4   C  CH2   0  -0.285  -1.9155   1.2384   0.6092
 AWM  C5   C  CH2   0  -0.277  -3.3110   1.3420   0.0303
 AWM  C6   C  CR5   0   0.337   0.0847  -0.0070   0.1071
 AWM  C7   C  CR56  0   0.376   2.1653   0.7039   0.0912
 AWM  C8   C  CR16  0  -0.305   3.2276   1.6016   0.1517
 AWM  C10  C  CR16  0  -0.247   4.7711  -0.2291  -0.1982
 AWM  C1   C  CH3   0  -0.498  -5.4517   0.2757  -0.1177
 AWM  C2   C  CH2   0  -0.269  -3.4327  -1.0027  -0.2744
 AWM  C3   C  CH2   0  -0.299  -2.0402  -1.1888   0.2999
 AWM  N2   N  NT    0  -0.494  -1.2623   0.0231   0.1462
 AWM  C9   C  CR16  0  -0.227   4.5200   1.1268   0.0086
 AWM  C11  C  CR16  0  -0.261   3.7260  -1.1376  -0.2653
 AWM  C12  C  CR56  0  -0.226   2.4352  -0.6576  -0.1200
 AWM  S1   S  S2    0   0.158   0.9355  -1.5362  -0.1486
 AWM  H2   H  HCH2  0   0.268  -1.3269   2.0965   0.2961
 AWM  H3   H  HCH2  0   0.230  -1.9613   1.2458   1.7042
 AWM  H4   H  HCH2  0   0.199  -3.2433   1.5395  -1.0530
 AWM  H5   H  HCH2  0   0.239  -3.8033   2.2047   0.4830
 AWM  H6   H  HCR6  0   0.235   3.0335   2.6540   0.3107
 AWM  H7   H  HCR6  0   0.228   5.7888  -0.5777  -0.3093
 AWM  H8   H  HCH3  0   0.190  -5.5589   0.4308  -1.2024
 AWM  H9   H  HCH3  0   0.222  -6.0134  -0.6204   0.1496
 AWM  H10  H  HCH3  0   0.228  -5.9204   1.1219   0.3861
 AWM  H11  H  HCH2  0   0.229  -4.0169  -1.8988  -0.0520
 AWM  H12  H  HCH2  0   0.196  -3.3633  -0.9233  -1.3736
 AWM  H13  H  HCH2  0   0.232  -2.1092  -1.4728   1.3571
 AWM  H14  H  HCH2  0   0.248  -1.5608  -2.0104  -0.2348
 AWM  H15  H  HCR6  0   0.228   5.3485   1.8205   0.0572
 AWM  H16  H  HCR6  0   0.234   3.9180  -2.1899  -0.4268

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
 AWM  C3   C2   single    1.518  0.020  1.518
 AWM  C3   N2   single    1.448  0.020  1.448
 AWM  C2   N1   single    1.444  0.020  1.444
 AWM  N1   C1   single    1.444  0.020  1.444
 AWM  N1   C5   single    1.448  0.020  1.448
 AWM  S1   C6   aromatic  1.769  0.020  1.769
 AWM  S1   C12  aromatic  1.738  0.020  1.738
 AWM  N2   C6   single    1.348  0.020  1.348
 AWM  N2   C4   single    1.455  0.020  1.455
 AWM  C6   N3   aromatic  1.293  0.020  1.293
 AWM  C4   C5   single    1.514  0.020  1.514
 AWM  C12  C11  aromatic  1.385  0.020  1.385
 AWM  C12  C7   aromatic  1.404  0.020  1.404
 AWM  C11  C10  aromatic  1.386  0.020  1.386
 AWM  N3   C7   aromatic  1.369  0.020  1.369
 AWM  C7   C8   aromatic  1.392  0.020  1.392
 AWM  C10  C9   aromatic  1.394  0.020  1.394
 AWM  C8   C9   aromatic  1.384  0.020  1.384
 AWM  C4   H2   single    0.970  0.020  1.090
 AWM  C4   H3   single    0.970  0.020  1.090
 AWM  C5   H4   single    0.970  0.020  1.090
 AWM  C5   H5   single    0.970  0.020  1.090
 AWM  C8   H6   single    0.930  0.020  1.080
 AWM  C10  H7   single    0.930  0.020  1.080
 AWM  C1   H8   single    0.970  0.020  1.090
 AWM  C1   H9   single    0.970  0.020  1.090
 AWM  C1   H10  single    0.970  0.020  1.090
 AWM  C2   H11  single    0.970  0.020  1.090
 AWM  C2   H12  single    0.970  0.020  1.090
 AWM  C3   H13  single    0.970  0.020  1.090
 AWM  C3   H14  single    0.970  0.020  1.090
 AWM  C9   H15  single    0.930  0.020  1.080
 AWM  C11  H16  single    0.930  0.020  1.080

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
 AWM  C2   N1   C1   112.04  3.000
 AWM  C1   N1   C5   111.94  3.000
 AWM  C2   N1   C5   109.89  3.000
 AWM  C7   N3   C6   111.34  3.000
 AWM  H3   C4   H2   107.77  3.000
 AWM  H3   C4   N2   110.01  3.000
 AWM  H2   C4   N2   108.94  3.000
 AWM  H3   C4   C5   110.06  3.000
 AWM  H2   C4   C5   109.57  3.000
 AWM  N2   C4   C5   110.43  3.000
 AWM  H5   C5   H4   107.06  3.000
 AWM  H5   C5   C4   108.13  3.000
 AWM  H4   C5   C4   109.33  3.000
 AWM  H5   C5   N1   109.37  3.000
 AWM  H4   C5   N1   111.80  3.000
 AWM  C4   C5   N1   111.00  3.000
 AWM  S1   C6   N2   120.28  3.000
 AWM  N2   C6   N3   124.45  3.000
 AWM  S1   C6   N3   115.26  3.000
 AWM  C12  C7   C8   119.02  3.000
 AWM  C8   C7   N3   125.27  3.000
 AWM  C12  C7   N3   115.71  3.000
 AWM  H6   C8   C9   121.09  3.000
 AWM  H6   C8   C7   119.78  3.000
 AWM  C9   C8   C7   119.13  3.000
 AWM  H7   C10  C11  119.55  3.000
 AWM  H7   C10  C9   119.87  3.000
 AWM  C11  C10  C9   120.57  3.000
 AWM  H10  C1   H9   107.63  3.000
 AWM  H10  C1   H8   107.70  3.000
 AWM  H9   C1   H8   107.88  3.000
 AWM  H10  C1   N1   109.86  3.000
 AWM  H9   C1   N1   110.10  3.000
 AWM  H8   C1   N1   113.47  3.000
 AWM  H12  C2   H11  107.17  3.000
 AWM  H12  C2   C3   109.14  3.000
 AWM  H11  C2   C3   108.24  3.000
 AWM  H12  C2   N1   112.03  3.000
 AWM  H11  C2   N1   109.34  3.000
 AWM  C3   C2   N1   110.79  3.000
 AWM  H14  C3   H13  107.75  3.000
 AWM  H14  C3   N2   110.00  3.000
 AWM  H13  C3   N2   110.65  3.000
 AWM  H14  C3   C2   108.06  3.000
 AWM  H13  C3   C2   109.80  3.000
 AWM  N2   C3   C2   110.49  3.000
 AWM  C3   N2   C6   121.41  3.000
 AWM  C6   N2   C4   118.45  3.000
 AWM  C3   N2   C4   115.08  3.000
 AWM  H15  C9   C10  119.49  3.000
 AWM  H15  C9   C8   119.38  3.000
 AWM  C10  C9   C8   121.13  3.000
 AWM  H16  C11  C12  121.22  3.000
 AWM  H16  C11  C10  120.72  3.000
 AWM  C12  C11  C10  118.06  3.000
 AWM  S1   C12  C11  128.84  3.000
 AWM  C11  C12  C7   122.08  3.000
 AWM  S1   C12  C7   109.07  3.000
 AWM  C12  S1   C6    88.60  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
 AWM  CONST_01  C12  S1   C6   N3      0.00   0.0  0
 AWM  CONST_02  S1   C12  C7   N3      0.00   0.0  0
 AWM  CONST_03  C11  C12  C7   N3    180.00   0.0  0
 AWM  CONST_04  C9   C8   C7   N3    180.00   0.0  0
 AWM  CONST_05  C11  C12  S1   C6    180.00   0.0  0
 AWM  CONST_06  C7   C12  S1   C6      0.00   0.0  0
 AWM  CONST_07  C12  C7   N3   C6      0.00   0.0  0
 AWM  CONST_08  C8   C7   N3   C6    180.00   0.0  0
 AWM  CONST_09  C10  C11  C12  C7      0.00   0.0  0
 AWM  CONST_10  S1   C6   N3   C7      0.00   0.0  0
 AWM  CONST_11  C10  C9   C8   C7      0.00   0.0  0
 AWM  CONST_12  S1   C12  C7   C8    180.00   0.0  0
 AWM  CONST_13  C11  C12  C7   C8      0.00   0.0  0
 AWM  CONST_14  C11  C10  C9   C8      0.00   0.0  0
 AWM  CONST_15  S1   C12  C11  C10   180.00   0.0  0
 AWM  CONST_16  C12  C11  C10  C9      0.00   0.0  0
 AWM  CONST_17  C12  C7   C8   C9      0.00   0.0  0
 AWM  CONST_18  N2   C6   N3   C7    180.00   0.0  0
 AWM  CONST_19  C12  S1   C6   N2    180.00   0.0  0
 AWM  CONST_20  H6   C8   C7   N3      0.00   0.0  0
 AWM  CONST_21  H16  C11  C12  C7    180.00   0.0  0
 AWM  CONST_22  H15  C9   C8   C7    180.00   0.0  0
 AWM  CONST_23  H7   C10  C9   C8    180.00   0.0  0
 AWM  Var_01    N2   C3   C2   N1    -54.61  30.0  1
 AWM  Var_02    N2   C4   C5   N1     54.05  30.0  1
 AWM  Var_03    C3   N2   C6   N3   -166.42  30.0  2
 AWM  Var_04    C2   C3   N2   C4     50.27  30.0  1
 AWM  Var_05    C2   N1   C5   C4    -60.38  30.0  1
 AWM  Var_06    C3   C2   N1   C5     60.49  30.0  1
 AWM  Var_07    H8   C1   N1   C5     61.56  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
 AWM  plan-1  N3   0.020
 AWM  plan-1  C6   0.020
 AWM  plan-1  C7   0.020
 AWM  plan-1  C8   0.020
 AWM  plan-1  C10  0.020
 AWM  plan-1  N2   0.020
 AWM  plan-1  C9   0.020
 AWM  plan-1  C11  0.020
 AWM  plan-1  C12  0.020
 AWM  plan-1  S1   0.020
 AWM  plan-1  H6   0.020
 AWM  plan-1  H7   0.020
 AWM  plan-1  H15  0.020
 AWM  plan-1  H16  0.020

