# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 17:57:40 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: (4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)c4cccc(N)c4C)cc2
#
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
 TG0  TG0  (4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide  ligand  58  32  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TG0
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
 TG0  N01   N  NH2   0  -0.858  -5.1823   3.7146   0.0612
 TG0  C02   C  CR6   0   0.269  -4.8316   2.6369   0.8483
 TG0  C03   C  CR6   0   0.048  -3.8784   1.7067   0.3887
 TG0  C04   C  CH3   0  -0.786  -3.2280   1.9283  -0.9463
 TG0  C05   C  CR6   0  -0.088  -3.5834   0.6072   1.1909
 TG0  C06   C  C     0   0.477  -2.5276  -0.3739   0.7805
 TG0  N07   N  NT    0  -0.442  -2.9280  -1.3959   0.0126
 TG0  C08   C  CH1   0  -0.230  -1.9821  -2.4125  -0.4078
 TG0  C09   C  C     0   0.582  -0.9333  -1.8208  -1.3466
 TG0  N10   N  NH1   0  -0.635   0.2685  -2.4125  -1.2660
 TG0  C11   C  CH2   0  -0.335   1.4046  -2.0420  -2.0671
 TG0  C12   C  CR6   0   0.072   2.3967  -1.1533  -1.3536
 TG0  C13   C  CR16  0  -0.276   3.6969  -1.0581  -1.8447
 TG0  C14   C  CR16  0  -0.297   4.6295  -0.2336  -1.2404
 TG0  C15   C  CR6   0   0.086   4.2907   0.5196  -0.1136
 TG0  C16   C  CR5   0  -0.311   5.2732   1.3886   0.5356
 TG0  C17   C  CR5   0   0.321   5.1344   2.6645   1.0155
 TG0  C18   C  CH3   0  -0.744   3.9024   3.5042   0.9547
 TG0  N19   N  N     0  -0.373   6.2669   3.1918   1.5753
 TG0  C20   C  CR15  0  -0.223   7.2543   2.3595   1.5321
 TG0  S21   S  S2    0   0.220   6.8925   0.8519   0.8056
 TG0  C22   C  CR16  0  -0.297   2.9935   0.4104   0.3854
 TG0  C23   C  CR16  0  -0.296   2.0574  -0.4079  -0.2307
 TG0  O24   O  O     0  -0.476  -1.2033  -0.9288  -2.1339
 TG0  C25   C  CH2   0  -0.503  -2.8638  -3.4349  -1.1344
 TG0  C26   C  CH1   0   0.040  -4.0294  -2.6047  -1.6536
 TG0  O27   O  OH1   0  -0.663  -5.1322  -3.4205  -1.9376
 TG0  C28   C  CH2   0  -0.285  -4.2663  -1.6126  -0.5113
 TG0  O29   O  O     0  -0.478  -1.3694  -0.2586   1.1618
 TG0  C30   C  CR16  0  -0.303  -4.2128   0.4018   2.4155
 TG0  C31   C  CR16  0  -0.261  -5.1580   1.3181   2.8488
 TG0  C32   C  CR16  0  -0.322  -5.4619   2.4269   2.0780
 TG0  H011  H  HNH2  0   0.385  -4.4639   4.0849  -0.5400
 TG0  H012  H  HNH2  0   0.380  -5.6754   4.4523   0.5388
 TG0  H32   H  HCR6  0   0.255  -6.1938   3.1451   2.4293
 TG0  H041  H  HCH3  0   0.251  -2.5726   2.8037  -0.9335
 TG0  H042  H  HCH3  0   0.272  -2.6269   1.0814  -1.2716
 TG0  H043  H  HCH3  0   0.247  -3.9805   2.1054  -1.7184
 TG0  H30   H  HCR6  0   0.249  -3.9685  -0.4617   3.0209
 TG0  H08   H  HCH1  0   0.290  -1.4930  -2.8623   0.4598
 TG0  H281  H  HCH2  0   0.245  -4.9200  -2.0613   0.2432
 TG0  H282  H  HCH2  0   0.265  -4.7213  -0.6826  -0.8499
 TG0  H251  H  HCH2  0   0.273  -2.3313  -3.9750  -1.9175
 TG0  H252  H  HCH2  0   0.265  -3.2340  -4.1689  -0.4147
 TG0  H10   H  HNH1  0   0.407   0.4137  -3.1116  -0.5550
 TG0  H111  H  HCH2  0   0.272   1.9074  -2.9509  -2.4020
 TG0  H112  H  HCH2  0   0.273   1.0458  -1.5389  -2.9660
 TG0  H13   H  HCR6  0   0.255   3.9867  -1.6336  -2.7163
 TG0  H23   H  HCR6  0   0.268   1.0610  -0.4715   0.1880
 TG0  H14   H  HCR6  0   0.255   5.6284  -0.1706  -1.6550
 TG0  H22   H  HCR6  0   0.261   2.7120   0.9530   1.2789
 TG0  H181  H  HCH3  0   0.254   3.3922   3.5305   1.9197
 TG0  H182  H  HCH3  0   0.256   4.1592   4.5312   0.6961
 TG0  H183  H  HCH3  0   0.249   3.1940   3.1320   0.2173
 TG0  H20   H  HCR5  0   0.301   8.2426   2.5702   1.9169
 TG0  H26   H  HCH1  0   0.227  -3.7102  -2.0479  -2.5421
 TG0  H27   H  HOH1  0   0.458  -5.7777  -2.9022  -2.4276
 TG0  H31   H  HCR6  0   0.253  -5.6570   1.1740   3.7985

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
 TG0  N01  C02   single    1.380  0.020  1.380
 TG0  C02  C03   aromatic  1.409  0.020  1.409
 TG0  C02  C32   aromatic  1.398  0.020  1.398
 TG0  C03  C04   single    1.501  0.020  1.501
 TG0  C03  C05   aromatic  1.393  0.020  1.393
 TG0  C05  C06   single    1.499  0.020  1.499
 TG0  C05  C30   aromatic  1.392  0.020  1.392
 TG0  C06  N07   single    1.340  0.020  1.340
 TG0  C06  O29   double    1.225  0.020  1.225
 TG0  N07  C08   single    1.451  0.020  1.451
 TG0  N07  C28   single    1.453  0.020  1.453
 TG0  C08  C09   single    1.527  0.020  1.527
 TG0  C08  C25   single    1.533  0.020  1.533
 TG0  C09  N10   single    1.342  0.020  1.342
 TG0  C09  O24   double    1.220  0.020  1.220
 TG0  N10  C11   single    1.439  0.020  1.439
 TG0  C11  C12   single    1.511  0.020  1.511
 TG0  C12  C13   aromatic  1.393  0.020  1.393
 TG0  C12  C23   aromatic  1.390  0.020  1.390
 TG0  C13  C14   aromatic  1.384  0.020  1.384
 TG0  C14  C15   aromatic  1.397  0.020  1.397
 TG0  C15  C16   single    1.463  0.020  1.463
 TG0  C15  C22   aromatic  1.394  0.020  1.394
 TG0  C16  C17   aromatic  1.370  0.020  1.370
 TG0  C16  S21   aromatic  1.727  0.020  1.727
 TG0  C17  C18   single    1.492  0.020  1.492
 TG0  C17  N19   aromatic  1.369  0.020  1.369
 TG0  N19  C20   aromatic  1.292  0.020  1.292
 TG0  C20  S21   aromatic  1.712  0.020  1.712
 TG0  C22  C23   aromatic  1.388  0.020  1.388
 TG0  C25  C26   single    1.522  0.020  1.522
 TG0  C26  O27   single    1.401  0.020  1.401
 TG0  C26  C28   single    1.531  0.020  1.531
 TG0  C30  C31   aromatic  1.386  0.020  1.386
 TG0  C31  C32   aromatic  1.384  0.020  1.384
 TG0  N01  H011  single    0.890  0.020  1.040
 TG0  N01  H012  single    0.890  0.020  1.040
 TG0  C32  H32   single    0.930  0.020  1.080
 TG0  C04  H041  single    0.970  0.020  1.090
 TG0  C04  H042  single    0.970  0.020  1.090
 TG0  C04  H043  single    0.970  0.020  1.090
 TG0  C30  H30   single    0.930  0.020  1.080
 TG0  C08  H08   single    0.970  0.020  1.090
 TG0  C28  H281  single    0.970  0.020  1.090
 TG0  C28  H282  single    0.970  0.020  1.090
 TG0  C25  H251  single    0.970  0.020  1.090
 TG0  C25  H252  single    0.970  0.020  1.090
 TG0  N10  H10   single    0.860  0.020  1.020
 TG0  C11  H111  single    0.970  0.020  1.090
 TG0  C11  H112  single    0.970  0.020  1.090
 TG0  C13  H13   single    0.930  0.020  1.080
 TG0  C23  H23   single    0.930  0.020  1.080
 TG0  C14  H14   single    0.930  0.020  1.080
 TG0  C22  H22   single    0.930  0.020  1.080
 TG0  C18  H181  single    0.970  0.020  1.090
 TG0  C18  H182  single    0.970  0.020  1.090
 TG0  C18  H183  single    0.970  0.020  1.090
 TG0  C20  H20   single    0.930  0.020  1.080
 TG0  C26  H26   single    0.970  0.020  1.090
 TG0  O27  H27   single    0.850  0.020  0.980
 TG0  C31  H31   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
 TG0  H012  N01  H011  111.27  3.000
 TG0  H012  N01  C02   115.20  3.000
 TG0  H011  N01  C02   116.50  3.000
 TG0  C32   C02  C03   119.53  3.000
 TG0  C32   C02  N01   120.30  3.000
 TG0  C03   C02  N01   120.10  3.000
 TG0  C05   C03  C04   122.48  3.000
 TG0  C05   C03  C02   118.47  3.000
 TG0  C04   C03  C02   119.06  3.000
 TG0  H043  C04  H042  107.18  3.000
 TG0  H043  C04  H041  106.93  3.000
 TG0  H042  C04  H041  107.18  3.000
 TG0  H043  C04  C03   110.72  3.000
 TG0  H042  C04  C03   112.97  3.000
 TG0  H041  C04  C03   111.55  3.000
 TG0  C30   C05  C06   117.57  3.000
 TG0  C30   C05  C03   121.83  3.000
 TG0  C06   C05  C03   120.55  3.000
 TG0  O29   C06  N07   122.20  3.000
 TG0  O29   C06  C05   121.29  3.000
 TG0  N07   C06  C05   116.48  3.000
 TG0  C28   N07  C08   113.04  3.000
 TG0  C28   N07  C06   126.55  3.000
 TG0  C08   N07  C06   120.38  3.000
 TG0  H08   C08  C25   111.04  3.000
 TG0  H08   C08  C09   109.89  3.000
 TG0  C25   C08  C09   111.22  3.000
 TG0  H08   C08  N07   110.50  3.000
 TG0  C25   C08  N07   103.28  3.000
 TG0  C09   C08  N07   110.76  3.000
 TG0  O24   C09  N10   124.01  3.000
 TG0  O24   C09  C08   121.87  3.000
 TG0  N10   C09  C08   114.04  3.000
 TG0  H10   N10  C11   117.25  3.000
 TG0  H10   N10  C09   118.51  3.000
 TG0  C11   N10  C09   124.07  3.000
 TG0  H112  C11  H111  106.42  3.000
 TG0  H112  C11  C12   109.50  3.000
 TG0  H111  C11  C12   109.41  3.000
 TG0  H112  C11  N10   108.54  3.000
 TG0  H111  C11  N10   108.68  3.000
 TG0  C12   C11  N10   114.02  3.000
 TG0  C23   C12  C13   118.42  3.000
 TG0  C23   C12  C11   122.46  3.000
 TG0  C13   C12  C11   119.11  3.000
 TG0  H13   C13  C14   119.17  3.000
 TG0  H13   C13  C12   119.78  3.000
 TG0  C14   C13  C12   121.05  3.000
 TG0  H14   C14  C15   120.06  3.000
 TG0  H14   C14  C13   119.27  3.000
 TG0  C15   C14  C13   120.67  3.000
 TG0  C22   C15  C16   120.82  3.000
 TG0  C22   C15  C14   118.17  3.000
 TG0  C16   C15  C14   121.01  3.000
 TG0  S21   C16  C17   109.24  3.000
 TG0  S21   C16  C15   120.95  3.000
 TG0  C17   C16  C15   129.81  3.000
 TG0  N19   C17  C18   118.88  3.000
 TG0  N19   C17  C16   114.72  3.000
 TG0  C18   C17  C16   126.40  3.000
 TG0  H183  C18  H182  108.36  3.000
 TG0  H183  C18  H181  107.63  3.000
 TG0  H182  C18  H181  107.29  3.000
 TG0  H183  C18  C17   111.88  3.000
 TG0  H182  C18  C17   110.21  3.000
 TG0  H181  C18  C17   111.30  3.000
 TG0  C20   N19  C17   111.74  3.000
 TG0  H20   C20  S21   121.05  3.000
 TG0  H20   C20  N19   124.13  3.000
 TG0  S21   C20  N19   114.83  3.000
 TG0  C20   S21  C16    89.48  3.000
 TG0  H22   C22  C23   119.12  3.000
 TG0  H22   C22  C15   119.87  3.000
 TG0  C23   C22  C15   120.99  3.000
 TG0  H23   C23  C22   118.93  3.000
 TG0  H23   C23  C12   120.37  3.000
 TG0  C22   C23  C12   120.69  3.000
 TG0  H252  C25  H251  107.81  3.000
 TG0  H252  C25  C26   109.36  3.000
 TG0  H251  C25  C26   113.53  3.000
 TG0  H252  C25  C08   109.31  3.000
 TG0  H251  C25  C08   112.95  3.000
 TG0  C26   C25  C08   103.78  3.000
 TG0  H26   C26  C28   108.70  3.000
 TG0  H26   C26  O27   111.15  3.000
 TG0  C28   C26  O27   114.00  3.000
 TG0  H26   C26  C25   109.30  3.000
 TG0  C28   C26  C25   102.55  3.000
 TG0  O27   C26  C25   110.75  3.000
 TG0  H27   O27  C26   108.52  3.000
 TG0  H282  C28  H281  108.36  3.000
 TG0  H282  C28  C26   112.70  3.000
 TG0  H281  C28  C26   109.93  3.000
 TG0  H282  C28  N07   111.68  3.000
 TG0  H281  C28  N07   111.26  3.000
 TG0  C26   C28  N07   102.88  3.000
 TG0  H30   C30  C31   120.42  3.000
 TG0  H30   C30  C05   120.51  3.000
 TG0  C31   C30  C05   119.07  3.000
 TG0  H31   C31  C32   119.61  3.000
 TG0  H31   C31  C30   120.05  3.000
 TG0  C32   C31  C30   120.34  3.000
 TG0  H32   C32  C31   119.90  3.000
 TG0  H32   C32  C02   119.35  3.000
 TG0  C31   C32  C02   120.75  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
 TG0  CONST_01  C30   C05  C03  C02    0.00   0.0  0
 TG0  CONST_02  C30   C31  C32  C02    0.00   0.0  0
 TG0  CONST_03  C31   C32  C02  C03    0.00   0.0  0
 TG0  CONST_04  C31   C30  C05  C03    0.00   0.0  0
 TG0  CONST_05  C32   C02  C03  C05    0.00   0.0  0
 TG0  CONST_06  C32   C31  C30  C05    0.00   0.0  0
 TG0  CONST_07  C15   C14  C13  C12    0.00   0.0  0
 TG0  CONST_08  C15   C22  C23  C12    0.00   0.0  0
 TG0  CONST_09  C22   C23  C12  C13    0.00   0.0  0
 TG0  CONST_10  C16   C15  C14  C13  180.00   0.0  0
 TG0  CONST_11  C22   C15  C14  C13    0.00   0.0  0
 TG0  CONST_12  C23   C12  C13  C14    0.00   0.0  0
 TG0  CONST_15  C23   C22  C15  C14    0.00   0.0  0
 TG0  CONST_16  N19   C17  C16  C15  180.00   0.0  0
 TG0  CONST_17  C20   S21  C16  C15  180.00   0.0  0
 TG0  CONST_18  C23   C22  C15  C16  180.00   0.0  0
 TG0  CONST_19  C20   N19  C17  C16    0.00   0.0  0
 TG0  CONST_20  N19   C20  S21  C16    0.00   0.0  0
 TG0  CONST_22  C20   S21  C16  C17    0.00   0.0  0
 TG0  CONST_23  S21   C20  N19  C17    0.00   0.0  0
 TG0  CONST_24  S21   C16  C17  N19    0.00   0.0  0
 TG0  CONST_26  C05   C03  C02  N01  180.00   0.0  0
 TG0  CONST_27  C31   C32  C02  N01  180.00   0.0  0
 TG0  CONST_28  C06   C05  C03  C02  180.00   0.0  0
 TG0  CONST_29  C32   C02  C03  C04  180.00   0.0  0
 TG0  CONST_30  C30   C05  C03  C04  180.00   0.0  0
 TG0  CONST_31  C31   C30  C05  C06  180.00   0.0  0
 TG0  CONST_32  C14   C13  C12  C11  180.00   0.0  0
 TG0  CONST_33  C22   C23  C12  C11  180.00   0.0  0
 TG0  CONST_34  C18   C17  C16  C15    0.00   0.0  0
 TG0  CONST_35  S21   C16  C17  C18  180.00   0.0  0
 TG0  CONST_36  C20   N19  C17  C18  180.00   0.0  0
 TG0  CONST_37  C08   N07  C06  C05  180.00   0.0  0
 TG0  CONST_38  C28   N07  C06  C05    0.00   0.0  0
 TG0  CONST_39  H31   C31  C32  C02  180.00   0.0  0
 TG0  CONST_40  H32   C32  C02  C03  180.00   0.0  0
 TG0  CONST_41  H30   C30  C05  C03  180.00   0.0  0
 TG0  CONST_42  H14   C14  C13  C12  180.00   0.0  0
 TG0  CONST_43  H22   C22  C23  C12  180.00   0.0  0
 TG0  CONST_44  H23   C23  C12  C13  180.00   0.0  0
 TG0  CONST_45  H13   C13  C14  C15  180.00   0.0  0
 TG0  CONST_46  H20   C20  S21  C16  180.00   0.0  0
 TG0  CONST_47  O29   C06  N07  C08    0.00   0.0  0
 TG0  CONST_48  O29   C06  N07  C28  180.00   0.0  0
 TG0  CONST_51  C11   N10  C09  C08  180.00   0.0  0
 TG0  CONST_52  H10   N10  C09  C08    0.00   0.0  0
 TG0  CONST_53  O24   C09  N10  C11    0.00   0.0  0
 TG0  Var_01    C26   C28  N07  C08  -16.92  30.0  1
 TG0  Var_02    N07   C06  C05  C03  -88.67  30.0  2
 TG0  Var_03    C13   C12  C11  N10  160.63  30.0  2
 TG0  Var_04    H041  C04  C03  C02   67.94  30.0  2
 TG0  Var_05    H181  C18  C17  C16  102.61  30.0  2
 TG0  Var_06    C12   C11  N10  C09   99.82  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
 TG0  chir_01  C08  N07  C09  C25  positiv
 TG0  chir_02  C26  O27  C25  C28  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
 TG0  plan-1  C15   0.020
 TG0  plan-1  C16   0.020
 TG0  plan-1  C17   0.020
 TG0  plan-1  C18   0.020
 TG0  plan-1  N19   0.020
 TG0  plan-1  C20   0.020
 TG0  plan-1  S21   0.020
 TG0  plan-1  H20   0.020
 TG0  plan-2  N01   0.020
 TG0  plan-2  C02   0.020
 TG0  plan-2  C03   0.020
 TG0  plan-2  C04   0.020
 TG0  plan-2  C05   0.020
 TG0  plan-2  C06   0.020
 TG0  plan-2  C30   0.020
 TG0  plan-2  C31   0.020
 TG0  plan-2  C32   0.020
 TG0  plan-2  H32   0.020
 TG0  plan-2  H30   0.020
 TG0  plan-2  H31   0.020
 TG0  plan-3  C11   0.020
 TG0  plan-3  C12   0.020
 TG0  plan-3  C13   0.020
 TG0  plan-3  C14   0.020
 TG0  plan-3  C15   0.020
 TG0  plan-3  C16   0.020
 TG0  plan-3  C22   0.020
 TG0  plan-3  C23   0.020
 TG0  plan-3  H13   0.020
 TG0  plan-3  H23   0.020
 TG0  plan-3  H14   0.020
 TG0  plan-3  H22   0.020
 TG0  plan-4  C08   0.020
 TG0  plan-4  C09   0.020
 TG0  plan-4  N10   0.020
 TG0  plan-4  C11   0.020
 TG0  plan-4  O24   0.020
 TG0  plan-4  H10   0.020
 TG0  plan-5  N01   0.020
 TG0  plan-5  C02   0.020
 TG0  plan-5  H011  0.020
 TG0  plan-5  H012  0.020
 TG0  plan-6  C05   0.020
 TG0  plan-6  C06   0.020
 TG0  plan-6  N07   0.020
 TG0  plan-6  C08   0.020
 TG0  plan-6  C28   0.020
 TG0  plan-6  O29   0.020

