# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 18:13:10 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 2-({4-[(1R)-1-(dimethylamino)ethyl]phenyl}amino)-6-fluoro-1,3-benzothiazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N(C)C)c1ccc(Nc2sc3cc(F)cc(C(N)=O)c3n2)cc1
#
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
 XL2  XL2  2-({4-[(1R)-1-(dimethylamino)ethyl]phenyl}amino)-6-fluoro-1,3-benzothiazole-4-carboxamide  ligand  44  25  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XL2
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
 XL2  C01  C  CR16  0  -0.443   5.2600  -0.7256  -0.1545
 XL2  C02  C  CR6   0   0.527   4.7063  -1.9809  -0.3423
 XL2  C03  C  CR16  0  -0.435   3.3465  -2.1905  -0.4421
 XL2  C04  C  CR56  0  -0.225   2.5415  -1.0682  -0.3473
 XL2  C05  C  CR56  0   0.358   3.0530   0.2290  -0.1676
 XL2  C06  C  CR6   0  -0.108   4.4393   0.3932  -0.0710
 XL2  S07  S  S2    0   0.197   0.8075  -1.0087  -0.3929
 XL2  C08  C  CR5   0   0.286   0.9178   0.7354  -0.1549
 XL2  N09  N  N     0  -0.449   2.1128   1.2180  -0.0553
 XL2  C10  C  C     0   0.475   5.0405   1.7576   0.0607
 XL2  O11  O  O     0  -0.471   4.6650   2.6898  -0.6311
 XL2  N12  N  NH2   0  -0.795   6.0238   1.8526   0.9672
 XL2  F13  F  F     0  -0.315   5.5289  -3.0385  -0.4334
 XL2  N14  N  NH1   0  -0.736  -0.1891   1.5000  -0.1245
 XL2  C15  C  CR6   0   0.288  -1.5193   1.0500  -0.1781
 XL2  C16  C  CR16  0  -0.282  -1.9762   0.0340   0.6594
 XL2  C17  C  CR16  0  -0.277  -3.2944  -0.3848   0.5841
 XL2  C18  C  CR6   0   0.105  -4.1929   0.2186  -0.2914
 XL2  C19  C  CR16  0  -0.313  -3.7331   1.2547  -1.0956
 XL2  C20  C  CR16  0  -0.285  -2.4086   1.6636  -1.0536
 XL2  C21  C  CH1   0  -0.102  -5.6201  -0.2726  -0.3931
 XL2  C22  C  CH3   0  -0.683  -5.6277  -1.5918  -1.1655
 XL2  N23  N  NT    0  -0.405  -6.2093  -0.3969   0.9348
 XL2  C24  C  CH3   0  -0.521  -6.2959   0.8944   1.5888
 XL2  C25  C  CH3   0  -0.528  -7.5122  -1.0322   0.9269
 XL2  H1   H  HCR6  0   0.289   6.3366  -0.6260  -0.0977
 XL2  H2   H  HCR6  0   0.298   2.9409  -3.1832  -0.5865
 XL2  H3   H  HNH2  0   0.415   6.2491   1.0984   1.5928
 XL2  H4   H  HNH2  0   0.407   6.5033   2.7281   1.1040
 XL2  H5   H  HNH1  0   0.417  -0.0243   2.4931  -0.2057
 XL2  H6   H  HCR6  0   0.280  -1.3172  -0.4148   1.3916
 XL2  H7   H  HCR6  0   0.252  -3.6375  -1.1726   1.2427
 XL2  H8   H  HCR6  0   0.255  -4.4166   1.7488  -1.7760
 XL2  H9   H  HCR6  0   0.270  -2.0649   2.4638  -1.6974
 XL2  H10  H  HCH1  0   0.207  -6.1882   0.4612  -0.9948
 XL2  H11  H  HCH3  0   0.244  -5.0681  -1.4757  -2.0934
 XL2  H12  H  HCH3  0   0.229  -5.1574  -2.3884  -0.5865
 XL2  H13  H  HCH3  0   0.240  -6.6348  -1.9090  -1.4335
 XL2  H15  H  HCH3  0   0.193  -6.9456   1.6047   1.0530
 XL2  H16  H  HCH3  0   0.234  -6.6961   0.7720   2.5958
 XL2  H17  H  HCH3  0   0.239  -5.3111   1.3519   1.6808
 XL2  H18  H  HCH3  0   0.192  -8.2474  -0.5141   0.2910
 XL2  H19  H  HCH3  0   0.240  -7.4486  -2.0662   0.5926
 XL2  H20  H  HCH3  0   0.237  -7.9090  -1.0463   1.9426

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
 XL2  C25  N23  single    1.450  0.020  1.450
 XL2  N23  C24  single    1.450  0.020  1.450
 XL2  N23  C21  single    1.458  0.020  1.458
 XL2  C22  C21  single    1.529  0.020  1.529
 XL2  C21  C18  single    1.513  0.020  1.513
 XL2  C18  C19  aromatic  1.390  0.020  1.390
 XL2  C18  C17  aromatic  1.392  0.020  1.392
 XL2  C19  C20  aromatic  1.387  0.020  1.387
 XL2  C17  C16  aromatic  1.385  0.020  1.385
 XL2  C20  C15  aromatic  1.391  0.020  1.391
 XL2  C16  C15  aromatic  1.394  0.020  1.394
 XL2  C15  N14  single    1.405  0.020  1.405
 XL2  O11  C10  double    1.220  0.020  1.220
 XL2  N14  C08  single    1.346  0.020  1.346
 XL2  N12  C10  single    1.341  0.020  1.341
 XL2  C10  C06  single    1.497  0.020  1.497
 XL2  N09  C08  aromatic  1.293  0.020  1.293
 XL2  N09  C05  aromatic  1.369  0.020  1.369
 XL2  C08  S07  aromatic  1.764  0.020  1.764
 XL2  C06  C05  aromatic  1.399  0.020  1.399
 XL2  C06  C01  aromatic  1.390  0.020  1.390
 XL2  C05  C04  aromatic  1.406  0.020  1.406
 XL2  S07  C04  aromatic  1.736  0.020  1.736
 XL2  C01  C02  aromatic  1.385  0.020  1.385
 XL2  C04  C03  aromatic  1.384  0.020  1.384
 XL2  C02  C03  aromatic  1.380  0.020  1.380
 XL2  C02  F13  single    1.343  0.020  1.343
 XL2  C01  H1   single    0.930  0.020  1.080
 XL2  C03  H2   single    0.930  0.020  1.080
 XL2  N12  H3   single    0.860  0.020  1.020
 XL2  N12  H4   single    0.860  0.020  1.020
 XL2  N14  H5   single    0.860  0.020  1.020
 XL2  C16  H6   single    0.930  0.020  1.080
 XL2  C17  H7   single    0.930  0.020  1.080
 XL2  C19  H8   single    0.930  0.020  1.080
 XL2  C20  H9   single    0.930  0.020  1.080
 XL2  C21  H10  single    0.970  0.020  1.090
 XL2  C22  H11  single    0.970  0.020  1.090
 XL2  C22  H12  single    0.970  0.020  1.090
 XL2  C22  H13  single    0.970  0.020  1.090
 XL2  C24  H15  single    0.970  0.020  1.090
 XL2  C24  H16  single    0.970  0.020  1.090
 XL2  C24  H17  single    0.970  0.020  1.090
 XL2  C25  H18  single    0.970  0.020  1.090
 XL2  C25  H19  single    0.970  0.020  1.090
 XL2  C25  H20  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
 XL2  H1   C01  C06  120.66  3.000
 XL2  H1   C01  C02  119.21  3.000
 XL2  C06  C01  C02  120.11  3.000
 XL2  F13  C02  C03  118.64  3.000
 XL2  F13  C02  C01  118.57  3.000
 XL2  C03  C02  C01  122.79  3.000
 XL2  H2   C03  C04  122.34  3.000
 XL2  H2   C03  C02  121.23  3.000
 XL2  C04  C03  C02  116.43  3.000
 XL2  S07  C04  C05  109.59  3.000
 XL2  S07  C04  C03  127.37  3.000
 XL2  C05  C04  C03  123.04  3.000
 XL2  N09  C05  C06  126.15  3.000
 XL2  C06  C05  C04  118.52  3.000
 XL2  N09  C05  C04  115.28  3.000
 XL2  C10  C06  C05  120.73  3.000
 XL2  C05  C06  C01  119.10  3.000
 XL2  C10  C06  C01  120.12  3.000
 XL2  C08  S07  C04   88.16  3.000
 XL2  N14  C08  N09  123.14  3.000
 XL2  N09  C08  S07  115.94  3.000
 XL2  N14  C08  S07  120.89  3.000
 XL2  C08  N09  C05  111.03  3.000
 XL2  N12  C10  O11  123.71  3.000
 XL2  N12  C10  C06  114.75  3.000
 XL2  O11  C10  C06  121.53  3.000
 XL2  H4   N12  H3   117.43  3.000
 XL2  H4   N12  C10  120.15  3.000
 XL2  H3   N12  C10  122.14  3.000
 XL2  H5   N14  C15  117.79  3.000
 XL2  H5   N14  C08  115.00  3.000
 XL2  C15  N14  C08  126.57  3.000
 XL2  C20  C15  C16  119.36  3.000
 XL2  C16  C15  N14  121.39  3.000
 XL2  C20  C15  N14  119.21  3.000
 XL2  H6   C16  C17  119.39  3.000
 XL2  H6   C16  C15  120.60  3.000
 XL2  C17  C16  C15  119.98  3.000
 XL2  H7   C17  C18  119.57  3.000
 XL2  H7   C17  C16  119.25  3.000
 XL2  C18  C17  C16  121.16  3.000
 XL2  C21  C18  C19  121.01  3.000
 XL2  C19  C18  C17  118.26  3.000
 XL2  C21  C18  C17  120.70  3.000
 XL2  H8   C19  C20  119.14  3.000
 XL2  H8   C19  C18  119.64  3.000
 XL2  C20  C19  C18  121.21  3.000
 XL2  H9   C20  C19  120.19  3.000
 XL2  H9   C20  C15  119.82  3.000
 XL2  C19  C20  C15  119.98  3.000
 XL2  H10  C21  N23  110.15  3.000
 XL2  H10  C21  C22  107.16  3.000
 XL2  N23  C21  C22  112.62  3.000
 XL2  H10  C21  C18  107.80  3.000
 XL2  C22  C21  C18  108.60  3.000
 XL2  N23  C21  C18  110.34  3.000
 XL2  H13  C22  H12  108.44  3.000
 XL2  H13  C22  H11  107.23  3.000
 XL2  H12  C22  H11  107.94  3.000
 XL2  H13  C22  C21  112.35  3.000
 XL2  H12  C22  C21  111.08  3.000
 XL2  H11  C22  C21  109.62  3.000
 XL2  C25  N23  C24  109.82  3.000
 XL2  C24  N23  C21  111.04  3.000
 XL2  C25  N23  C21  113.30  3.000
 XL2  H17  C24  H16  107.51  3.000
 XL2  H17  C24  H15  107.66  3.000
 XL2  H16  C24  H15  107.77  3.000
 XL2  H17  C24  N23  110.97  3.000
 XL2  H16  C24  N23  109.78  3.000
 XL2  H15  C24  N23  112.95  3.000
 XL2  H20  C25  H19  107.15  3.000
 XL2  H20  C25  H18  107.51  3.000
 XL2  H19  C25  H18  107.97  3.000
 XL2  H20  C25  N23  109.13  3.000
 XL2  H19  C25  N23  111.44  3.000
 XL2  H18  C25  N23  113.39  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
 XL2  CONST_01  N09  C05  C06  C01   180.00   0.0  0
 XL2  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 XL2  CONST_03  C04  C03  C02  C01     0.00   0.0  0
 XL2  CONST_04  C05  C06  C01  C02     0.00   0.0  0
 XL2  CONST_05  C05  C04  C03  C02     0.00   0.0  0
 XL2  CONST_06  S07  C04  C03  C02   180.00   0.0  0
 XL2  CONST_07  N09  C05  C04  C03   180.00   0.0  0
 XL2  CONST_08  C06  C05  C04  C03     0.00   0.0  0
 XL2  CONST_09  C08  S07  C04  C03   180.00   0.0  0
 XL2  CONST_10  C06  C01  C02  C03     0.00   0.0  0
 XL2  CONST_11  C08  N09  C05  C04     0.00   0.0  0
 XL2  CONST_12  N09  C08  S07  C04     0.00   0.0  0
 XL2  CONST_13  S07  C08  N09  C05     0.00   0.0  0
 XL2  CONST_14  C08  S07  C04  C05     0.00   0.0  0
 XL2  CONST_15  C08  N09  C05  C06   180.00   0.0  0
 XL2  CONST_16  S07  C04  C05  C06   180.00   0.0  0
 XL2  CONST_17  N09  C05  C04  S07     0.00   0.0  0
 XL2  CONST_18  C18  C19  C20  C15     0.00   0.0  0
 XL2  CONST_19  C18  C17  C16  C15     0.00   0.0  0
 XL2  CONST_20  C19  C18  C17  C16     0.00   0.0  0
 XL2  CONST_21  C19  C20  C15  C16     0.00   0.0  0
 XL2  CONST_22  C20  C19  C18  C17     0.00   0.0  0
 XL2  CONST_23  C20  C15  C16  C17     0.00   0.0  0
 XL2  CONST_24  C10  C06  C01  C02   180.00   0.0  0
 XL2  CONST_25  C10  C06  C05  C04   180.00   0.0  0
 XL2  CONST_26  N14  C08  S07  C04   180.00   0.0  0
 XL2  CONST_27  F13  C02  C03  C04   180.00   0.0  0
 XL2  CONST_28  N14  C08  N09  C05   180.00   0.0  0
 XL2  CONST_29  F13  C02  C01  C06   180.00   0.0  0
 XL2  CONST_30  C10  C06  C05  N09     0.00   0.0  0
 XL2  CONST_31  C19  C20  C15  N14   180.00   0.0  0
 XL2  CONST_32  C17  C16  C15  N14   180.00   0.0  0
 XL2  CONST_33  C21  C18  C17  C16   180.00   0.0  0
 XL2  CONST_34  C21  C18  C19  C20   180.00   0.0  0
 XL2  CONST_35  H2   C03  C02  C01   180.00   0.0  0
 XL2  CONST_36  H1   C01  C02  C03   180.00   0.0  0
 XL2  CONST_37  H8   C19  C20  C15   180.00   0.0  0
 XL2  CONST_38  H7   C17  C16  C15   180.00   0.0  0
 XL2  CONST_39  H9   C20  C15  C16   180.00   0.0  0
 XL2  CONST_40  H6   C16  C17  C18   180.00   0.0  0
 XL2  CONST_41  H3   N12  C10  C06     0.00   0.0  0
 XL2  CONST_42  H4   N12  C10  C06   180.00   0.0  0
 XL2  Var_01    C15  N14  C08  S07     4.58  30.0  2
 XL2  Var_02    C20  C15  N14  C08  -132.29  30.0  2
 XL2  Var_03    O11  C10  C06  C01   132.72  30.0  2
 XL2  Var_04    H18  C25  N23  C21   -57.48  30.0  3
 XL2  Var_05    H15  C24  N23  C21    62.29  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
 XL2  chir_01  C21  N23  C22  C18  positiv

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
 XL2  plan-1  N14  0.020
 XL2  plan-1  C15  0.020
 XL2  plan-1  C16  0.020
 XL2  plan-1  C17  0.020
 XL2  plan-1  C18  0.020
 XL2  plan-1  C19  0.020
 XL2  plan-1  C20  0.020
 XL2  plan-1  C21  0.020
 XL2  plan-1  H6   0.020
 XL2  plan-1  H7   0.020
 XL2  plan-1  H8   0.020
 XL2  plan-1  H9   0.020
 XL2  plan-2  C01  0.020
 XL2  plan-2  C02  0.020
 XL2  plan-2  C03  0.020
 XL2  plan-2  C04  0.020
 XL2  plan-2  C05  0.020
 XL2  plan-2  C06  0.020
 XL2  plan-2  S07  0.020
 XL2  plan-2  C08  0.020
 XL2  plan-2  N09  0.020
 XL2  plan-2  C10  0.020
 XL2  plan-2  F13  0.020
 XL2  plan-2  N14  0.020
 XL2  plan-2  H1   0.020
 XL2  plan-2  H2   0.020
 XL2  plan-3  C06  0.020
 XL2  plan-3  C10  0.020
 XL2  plan-3  O11  0.020
 XL2  plan-3  N12  0.020
 XL2  plan-3  H3   0.020
 XL2  plan-3  H4   0.020

