# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 09:17:49 2022
#   Inital geometry file: a 129 line input string
#   Ligand name: 2-(2-azanyl-1,3-thiazol-4-yl)-~{N}-[4-[2-[[(2~{R})-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1scc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)n1
#
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
 H6U  H6U  2-(2-azanyl-1,3-thiazol-4-yl)-~{N}-[4-[2-[[(2~{R})-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide  ligand  52  28  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_H6U
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
 H6U  C02  C  CR5   0   0.289   99.4405  93.1567  -50.1980
 H6U  C04  C  CR5   0   0.365   98.8190  91.0366  -50.1801
 H6U  C05  C  CH2   0  -0.642   98.9340  89.6182  -50.6393
 H6U  C06  C  C     0   0.524   98.6488  89.3782  -52.1186
 H6U  C09  C  CR6   0   0.356   99.1579  90.3777  -54.3397
 H6U  C10  C  CR16  0  -0.338   99.8396  91.4480  -54.9254
 H6U  C11  C  CR16  0  -0.292   99.8531  91.6144  -56.2983
 H6U  C12  C  CR6   0   0.108   99.1925  90.7238  -57.1409
 H6U  C13  C  CH2   0  -0.526   99.1580  90.9398  -58.6263
 H6U  C14  C  CH2   0  -0.238   97.9482  91.7753  -59.0394
 H6U  C16  C  CH2   0  -0.291   96.8520  92.8391  -60.9408
 H6U  C17  C  CH1   0  -0.012   97.1785  93.3156  -62.3598
 H6U  C19  C  CR6   0   0.099   96.1607  94.3204  -62.8292
 H6U  C20  C  CR16  0  -0.308   95.0584  93.9001  -63.5673
 H6U  C21  C  CR16  0  -0.239   94.0798  94.8034  -63.9611
 H6U  C22  C  CR16  0  -0.267   94.1967  96.1451  -63.6245
 H6U  C23  C  CR16  0  -0.238   95.2961  96.5737  -62.8908
 H6U  C24  C  CR16  0  -0.302   96.2710  95.6682  -62.4949
 H6U  C25  C  CR16  0  -0.295   98.5222  89.6598  -56.5481
 H6U  C26  C  CR16  0  -0.303   98.4951  89.4750  -55.1721
 H6U  C27  C  CR15  0  -0.566   97.9209  91.4913  -49.2781
 H6U  N01  N  NH2   0  -0.813  100.1543  94.2629  -50.4869
 H6U  N03  N  N     0  -0.483   99.6769  91.9784  -50.6939
 H6U  N08  N  NH1   0  -0.753   99.1961  90.2996  -52.9449
 H6U  N15  N  NH1   0  -0.624   97.9401  92.0018  -60.4721
 H6U  O07  O  O     0  -0.462   98.0159  88.4042  -52.4850
 H6U  O18  O  OH1   0  -0.675   98.4677  93.8723  -62.3787
 H6U  S28  S  S2    0   0.169   98.1428  93.1912  -49.0368
 H6U  H1   H  HCH2  0   0.282   98.2555  88.9871  -50.0685
 H6U  H2   H  HCH2  0   0.293   99.9493  89.2557  -50.4424
 H6U  H3   H  HCR6  0   0.264  100.3658  92.1575  -54.2968
 H6U  H4   H  HCR6  0   0.248  100.3930  92.4544  -56.7200
 H6U  H5   H  HCH2  0   0.242   99.1245  89.9769  -59.1441
 H6U  H6   H  HCH2  0   0.242  100.0674  91.4475  -58.9567
 H6U  H7   H  HCH2  0   0.228   97.9950  92.7458  -58.5376
 H6U  H8   H  HCH2  0   0.202   97.0307  91.2840  -58.6833
 H6U  H9   H  HCH2  0   0.233   96.7813  93.7098  -60.2819
 H6U  H10  H  HCH2  0   0.219   95.8718  92.3448  -60.9281
 H6U  H11  H  HCH1  0   0.211   97.1280  92.4383  -63.0256
 H6U  H12  H  HCR6  0   0.247   94.9668  92.8554  -63.8428
 H6U  H13  H  HCR6  0   0.252   93.2299  94.4596  -64.5368
 H6U  H14  H  HCR6  0   0.252   93.4383  96.8528  -63.9334
 H6U  H15  H  HCR6  0   0.251   95.3950  97.6187  -62.6256
 H6U  H16  H  HCR6  0   0.246   97.1226  96.0165  -61.9245
 H6U  H17  H  HCR6  0   0.246   98.0012  88.9447  -57.1747
 H6U  H18  H  HCR6  0   0.274   97.9605  88.6336  -54.7635
 H6U  H19  H  HCR5  0   0.298   97.1555  90.9425  -48.7535
 H6U  H20  H  HNH2  0   0.404  100.7377  94.2198  -51.3075
 H6U  H21  H  HNH2  0   0.409   99.7586  95.1683  -50.2956
 H6U  H22  H  HNH1  0   0.429   99.6835  91.0617  -52.4789
 H6U  H23  H  HNH1  0   0.353   97.9044  91.1083  -60.9511
 H6U  H25  H  HOH1  0   0.436   98.9631  93.3580  -61.7210

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
 H6U  C23  C24  aromatic  1.388  0.020  1.388
 H6U  C23  C22  aromatic  1.389  0.020  1.389
 H6U  C24  C19  aromatic  1.393  0.020  1.393
 H6U  O18  C17  single    1.404  0.020  1.404
 H6U  C22  C21  aromatic  1.388  0.020  1.388
 H6U  C19  C17  single    1.505  0.020  1.505
 H6U  C19  C20  aromatic  1.392  0.020  1.392
 H6U  C17  C16  single    1.532  0.020  1.532
 H6U  C21  C20  aromatic  1.389  0.020  1.389
 H6U  C16  N15  single    1.451  0.020  1.451
 H6U  N15  C14  single    1.450  0.020  1.450
 H6U  C14  C13  single    1.527  0.020  1.527
 H6U  C13  C12  single    1.501  0.020  1.501
 H6U  C12  C11  aromatic  1.393  0.020  1.393
 H6U  C12  C25  aromatic  1.390  0.020  1.390
 H6U  C11  C10  aromatic  1.383  0.020  1.383
 H6U  C25  C26  aromatic  1.389  0.020  1.389
 H6U  C10  C09  aromatic  1.398  0.020  1.398
 H6U  C26  C09  aromatic  1.395  0.020  1.395
 H6U  C09  N08  single    1.397  0.020  1.397
 H6U  N08  C06  single    1.353  0.020  1.353
 H6U  O07  C06  double    1.218  0.020  1.218
 H6U  C06  C05  single    1.525  0.020  1.525
 H6U  C05  C04  single    1.495  0.020  1.495
 H6U  N03  C04  aromatic  1.374  0.020  1.374
 H6U  N03  C02  aromatic  1.300  0.020  1.300
 H6U  C04  C27  aromatic  1.352  0.020  1.352
 H6U  N01  C02  single    1.348  0.020  1.348
 H6U  C02  S28  aromatic  1.742  0.020  1.742
 H6U  C27  S28  aromatic  1.731  0.020  1.731
 H6U  C05  H1   single    0.970  0.020  1.090
 H6U  C05  H2   single    0.970  0.020  1.090
 H6U  C10  H3   single    0.930  0.020  1.080
 H6U  C11  H4   single    0.930  0.020  1.080
 H6U  C13  H5   single    0.970  0.020  1.090
 H6U  C13  H6   single    0.970  0.020  1.090
 H6U  C14  H7   single    0.970  0.020  1.090
 H6U  C14  H8   single    0.970  0.020  1.090
 H6U  C16  H9   single    0.970  0.020  1.090
 H6U  C16  H10  single    0.970  0.020  1.090
 H6U  C17  H11  single    0.970  0.020  1.090
 H6U  C20  H12  single    0.930  0.020  1.080
 H6U  C21  H13  single    0.930  0.020  1.080
 H6U  C22  H14  single    0.930  0.020  1.080
 H6U  C23  H15  single    0.930  0.020  1.080
 H6U  C24  H16  single    0.930  0.020  1.080
 H6U  C25  H17  single    0.930  0.020  1.080
 H6U  C26  H18  single    0.930  0.020  1.080
 H6U  C27  H19  single    0.930  0.020  1.080
 H6U  N01  H20  single    0.890  0.020  1.040
 H6U  N01  H21  single    0.890  0.020  1.040
 H6U  N08  H22  single    0.860  0.020  1.020
 H6U  N15  H23  single    0.890  0.020  1.040
 H6U  O18  H25  single    0.850  0.020  0.980

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
 H6U  S28  C02  N03  114.06  3.000
 H6U  S28  C02  N01  121.41  3.000
 H6U  N03  C02  N01  124.46  3.000
 H6U  N03  C04  C27  115.72  3.000
 H6U  C27  C04  C05  125.11  3.000
 H6U  N03  C04  C05  119.17  3.000
 H6U  H2   C05  H1   106.95  3.000
 H6U  H2   C05  C06  107.18  3.000
 H6U  H1   C05  C06  107.51  3.000
 H6U  H2   C05  C04  109.26  3.000
 H6U  H1   C05  C04  109.94  3.000
 H6U  C06  C05  C04  115.63  3.000
 H6U  O07  C06  N08  124.82  3.000
 H6U  O07  C06  C05  120.97  3.000
 H6U  N08  C06  C05  114.17  3.000
 H6U  N08  C09  C26  124.91  3.000
 H6U  N08  C09  C10  116.60  3.000
 H6U  C26  C09  C10  118.49  3.000
 H6U  H3   C10  C11  119.47  3.000
 H6U  H3   C10  C09  119.67  3.000
 H6U  C11  C10  C09  120.86  3.000
 H6U  H4   C11  C12  119.76  3.000
 H6U  H4   C11  C10  118.97  3.000
 H6U  C12  C11  C10  121.27  3.000
 H6U  C25  C12  C13  121.39  3.000
 H6U  C25  C12  C11  117.40  3.000
 H6U  C13  C12  C11  121.16  3.000
 H6U  H6   C13  H5   106.94  3.000
 H6U  H6   C13  C14  108.86  3.000
 H6U  H5   C13  C14  109.22  3.000
 H6U  H6   C13  C12  110.30  3.000
 H6U  H5   C13  C12  110.02  3.000
 H6U  C14  C13  C12  111.38  3.000
 H6U  H8   C14  H7   106.47  3.000
 H6U  H8   C14  N15  112.63  3.000
 H6U  H7   C14  N15  108.36  3.000
 H6U  H8   C14  C13  109.19  3.000
 H6U  H7   C14  C13  109.12  3.000
 H6U  N15  C14  C13  110.92  3.000
 H6U  H10  C16  H9   107.07  3.000
 H6U  H10  C16  N15  113.96  3.000
 H6U  H9   C16  N15  108.25  3.000
 H6U  H10  C16  C17  109.94  3.000
 H6U  H9   C16  C17  108.90  3.000
 H6U  N15  C16  C17  108.60  3.000
 H6U  H11  C17  O18  110.45  3.000
 H6U  H11  C17  C19  108.17  3.000
 H6U  O18  C17  C19  110.61  3.000
 H6U  H11  C17  C16  107.58  3.000
 H6U  C19  C17  C16  110.63  3.000
 H6U  O18  C17  C16  109.35  3.000
 H6U  C24  C19  C20  118.83  3.000
 H6U  C20  C19  C17  119.96  3.000
 H6U  C24  C19  C17  121.16  3.000
 H6U  H12  C20  C21  119.68  3.000
 H6U  H12  C20  C19  119.52  3.000
 H6U  C21  C20  C19  120.80  3.000
 H6U  H13  C21  C22  120.14  3.000
 H6U  H13  C21  C20  119.83  3.000
 H6U  C22  C21  C20  120.04  3.000
 H6U  H14  C22  C23  120.22  3.000
 H6U  H14  C22  C21  120.25  3.000
 H6U  C23  C22  C21  119.52  3.000
 H6U  H15  C23  C24  119.71  3.000
 H6U  H15  C23  C22  119.96  3.000
 H6U  C24  C23  C22  120.33  3.000
 H6U  H16  C24  C23  119.53  3.000
 H6U  H16  C24  C19  120.00  3.000
 H6U  C23  C24  C19  120.47  3.000
 H6U  H17  C25  C26  118.40  3.000
 H6U  H17  C25  C12  119.34  3.000
 H6U  C26  C25  C12  122.26  3.000
 H6U  H18  C26  C25  119.30  3.000
 H6U  H18  C26  C09  120.97  3.000
 H6U  C25  C26  C09  119.72  3.000
 H6U  H19  C27  S28  121.54  3.000
 H6U  H19  C27  C04  128.70  3.000
 H6U  S28  C27  C04  109.77  3.000
 H6U  H21  N01  H20  114.89  3.000
 H6U  H21  N01  C02  119.30  3.000
 H6U  H20  N01  C02  116.48  3.000
 H6U  C04  N03  C02  111.42  3.000
 H6U  H22  N08  C09  115.36  3.000
 H6U  H22  N08  C06  115.08  3.000
 H6U  C09  N08  C06  129.53  3.000
 H6U  H23  N15  C16  109.23  3.000
 H6U  H23  N15  C14  109.21  3.000
 H6U  C16  N15  C14  114.42  3.000
 H6U  H25  O18  C17  104.43  3.000
 H6U  C27  S28  C02   89.03  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
 H6U  CONST_01  C27  C04  N03  C02     0.00   0.0  0
 H6U  CONST_02  C04  C27  S28  C02     0.00   0.0  0
 H6U  CONST_03  S28  C02  N03  C04     0.00   0.0  0
 H6U  CONST_04  C12  C11  C10  C09     0.00   0.0  0
 H6U  CONST_05  C12  C25  C26  C09     0.00   0.0  0
 H6U  CONST_06  C25  C12  C11  C10     0.00   0.0  0
 H6U  CONST_07  C25  C26  C09  C10     0.00   0.0  0
 H6U  CONST_08  C26  C25  C12  C11     0.00   0.0  0
 H6U  CONST_09  C26  C09  C10  C11     0.00   0.0  0
 H6U  CONST_10  C22  C23  C24  C19     0.00   0.0  0
 H6U  CONST_11  C22  C21  C20  C19     0.00   0.0  0
 H6U  CONST_12  C23  C24  C19  C20     0.00   0.0  0
 H6U  CONST_13  C23  C22  C21  C20     0.00   0.0  0
 H6U  CONST_14  C24  C23  C22  C21     0.00   0.0  0
 H6U  CONST_15  C24  C19  C20  C21     0.00   0.0  0
 H6U  CONST_16  N03  C02  S28  C27     0.00   0.0  0
 H6U  CONST_17  S28  C27  C04  N03     0.00   0.0  0
 H6U  CONST_18  C05  C04  N03  C02   180.00   0.0  0
 H6U  CONST_19  N01  C02  N03  C04   180.00   0.0  0
 H6U  CONST_20  S28  C27  C04  C05   180.00   0.0  0
 H6U  CONST_21  C13  C12  C11  C10   180.00   0.0  0
 H6U  CONST_22  N08  C09  C10  C11   180.00   0.0  0
 H6U  CONST_23  C26  C25  C12  C13   180.00   0.0  0
 H6U  CONST_24  C23  C24  C19  C17   180.00   0.0  0
 H6U  CONST_25  C21  C20  C19  C17   180.00   0.0  0
 H6U  CONST_26  N08  C09  C26  C25   180.00   0.0  0
 H6U  CONST_27  N01  C02  S28  C27   180.00   0.0  0
 H6U  CONST_28  H19  C27  S28  C02   180.00   0.0  0
 H6U  CONST_29  H4   C11  C10  C09   180.00   0.0  0
 H6U  CONST_30  H17  C25  C26  C09   180.00   0.0  0
 H6U  CONST_31  H18  C26  C09  C10   180.00   0.0  0
 H6U  CONST_32  H3   C10  C11  C12   180.00   0.0  0
 H6U  CONST_33  H15  C23  C24  C19   180.00   0.0  0
 H6U  CONST_34  H13  C21  C20  C19   180.00   0.0  0
 H6U  CONST_35  H16  C24  C19  C20   180.00   0.0  0
 H6U  CONST_36  H14  C22  C21  C20   180.00   0.0  0
 H6U  CONST_37  H12  C20  C21  C22   180.00   0.0  0
 H6U  CONST_38  C10  C09  N08  C06   180.00   0.0  0
 H6U  CONST_39  C26  C09  N08  C06     0.00   0.0  0
 H6U  CONST_40  H22  N08  C09  C10     0.00   0.0  0
 H6U  CONST_43  C09  N08  C06  C05   180.00   0.0  0
 H6U  CONST_44  O07  C06  N08  C09     0.00   0.0  0
 H6U  Var_01    N03  C04  C05  C06   -63.68  30.0  2
 H6U  Var_02    C14  C13  C12  C11   -90.07  30.0  3
 H6U  Var_03    N08  C06  C05  C04    42.72  30.0  2
 H6U  Var_04    N15  C14  C13  C12   178.78  30.0  1
 H6U  Var_05    C16  N15  C14  C13  -177.43  30.0  1
 H6U  Var_06    C17  C16  N15  C14   164.19  30.0  2

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
 H6U  chir_01  C17  O18  C19  C16  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
 H6U  plan-1  C02  0.020
 H6U  plan-1  C04  0.020
 H6U  plan-1  C05  0.020
 H6U  plan-1  C27  0.020
 H6U  plan-1  N01  0.020
 H6U  plan-1  N03  0.020
 H6U  plan-1  S28  0.020
 H6U  plan-1  H19  0.020
 H6U  plan-2  C09  0.020
 H6U  plan-2  C10  0.020
 H6U  plan-2  C11  0.020
 H6U  plan-2  C12  0.020
 H6U  plan-2  C13  0.020
 H6U  plan-2  C25  0.020
 H6U  plan-2  C26  0.020
 H6U  plan-2  N08  0.020
 H6U  plan-2  H3   0.020
 H6U  plan-2  H4   0.020
 H6U  plan-2  H17  0.020
 H6U  plan-2  H18  0.020
 H6U  plan-3  C17  0.020
 H6U  plan-3  C19  0.020
 H6U  plan-3  C20  0.020
 H6U  plan-3  C21  0.020
 H6U  plan-3  C22  0.020
 H6U  plan-3  C23  0.020
 H6U  plan-3  C24  0.020
 H6U  plan-3  H12  0.020
 H6U  plan-3  H13  0.020
 H6U  plan-3  H14  0.020
 H6U  plan-3  H15  0.020
 H6U  plan-3  H16  0.020
 H6U  plan-4  C05  0.020
 H6U  plan-4  C06  0.020
 H6U  plan-4  C09  0.020
 H6U  plan-4  N08  0.020
 H6U  plan-4  O07  0.020
 H6U  plan-4  H22  0.020
 H6U  plan-5  C02  0.020
 H6U  plan-5  N01  0.020
 H6U  plan-5  H20  0.020
 H6U  plan-5  H21  0.020

