# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 31 16:21:17 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: N-({(3R)-4-[(4-methylphenyl)sulfonyl]thiomorpholin-3-yl}carbonyl)-L-leucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H]1CSCCN1[S](=O)(=O)c2ccc(C)cc2)C(O)=O
#
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
 TST  TST  N-({(3R)-4-[(4-methylphenyl)sulfonyl]thiomorpholin-3-yl}carbonyl)-L-leucine  L-peptide  53  27  .  2022-09-22  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_TST
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
 TST  S1    S  S2    0  -0.008  -2.3982  -2.3925  -1.6657
 TST  C1    C  CH2   0  -0.565  -2.8138  -2.1106   0.0763
 TST  C2    C  CH2   0  -0.322  -1.5798  -2.0430   0.9610
 TST  N1    N  N     0  -0.572  -0.6189  -1.0083   0.5672
 TST  C3    C  CH1   0  -0.221  -0.0913  -1.1956  -0.7887
 TST  C4    C  CH2   0  -0.561  -1.1539  -1.0891  -1.8728
 TST  C5    C  C     0   0.599   1.1417  -0.3437  -1.1049
 TST  N2    N  NH1   0  -0.627   2.2480  -0.7112  -0.4479
 TST  O1    O  O     0  -0.477   1.1277   0.5302  -1.9544
 TST  C6    C  CH1   0  -0.182   3.4785   0.0139  -0.5900
 TST  C7    C  CH2   0  -0.461   4.4886  -0.4355   0.4709
 TST  C8    C  C     0   0.550   4.0633  -0.2151  -1.9746
 TST  O2    O  OH1   0  -0.592   4.8969   0.7606  -2.3086
 TST  O3    O  O     0  -0.433   3.8359  -1.1727  -2.6659
 TST  C9    C  CH1   0  -0.234   4.0908  -0.1063   1.9125
 TST  C10   C  CH3   0  -0.652   5.1251  -0.6994   2.8641
 TST  S2    S  S     0   1.387  -0.7338   0.4842   1.2848
 TST  C11   C  CR6   0  -0.228  -2.1170   1.3529   0.6040
 TST  C12   C  CR16  0  -0.222  -3.3537   1.2773   1.2277
 TST  C13   C  CR16  0  -0.294  -4.4344   1.9418   0.6683
 TST  C14   C  CR6   0   0.116  -4.2971   2.6881  -0.4993
 TST  C15   C  CR16  0  -0.284  -3.0382   2.7586  -1.0980
 TST  C16   C  CR16  0  -0.229  -1.9482   2.1023  -0.5554
 TST  C17   C  CH3   0  -0.723  -5.4627   3.4166  -1.0951
 TST  O4    O  OS    0  -0.645  -1.0204   0.2308   2.6867
 TST  O5    O  OS    0  -0.628   0.4611   1.2226   0.9200
 TST  C18   C  CH3   0  -0.666   3.9378   1.3937   2.1361
 TST  H11   H  HCH2  0   0.276  -3.4297  -1.2157   0.1685
 TST  H12A  H  HCH2  0   0.299  -3.4258  -2.9585   0.3853
 TST  H21   H  HCH2  0   0.292  -1.8742  -1.8927   1.9977
 TST  H22   H  HCH2  0   0.277  -1.0474  -2.9956   0.9215
 TST  H3    H  HCH1  0   0.305   0.2623  -2.2339  -0.7930
 TST  H41   H  HCH2  0   0.283  -1.6294  -0.1092  -1.8929
 TST  H42   H  HCH2  0   0.301  -0.7083  -1.2614  -2.8522
 TST  HN2   H  HNH1  0   0.408   2.1939  -1.4526   0.2317
 TST  H6    H  HCH1  0   0.284   3.2904   1.0856  -0.4767
 TST  H71   H  HCH2  0   0.255   5.4498   0.0390   0.2575
 TST  H72   H  HCH2  0   0.251   4.6477  -1.5141   0.3691
 TST  HO2   H  HOH1  0   0.484   5.3010   0.5754  -3.1695
 TST  H9    H  HCH1  0   0.223   3.1276  -0.5779   2.1363
 TST  H101  H  HCH3  0   0.230   4.8646  -0.4952   3.9035
 TST  H102  H  HCH3  0   0.228   5.2007  -1.7818   2.7457
 TST  H103  H  HCH3  0   0.216   6.1156  -0.2755   2.6823
 TST  H12   H  HCR6  0   0.288  -3.4881   0.7117   2.1398
 TST  H13   H  HCR6  0   0.266  -5.3996   1.8779   1.1547
 TST  H15   H  HCR6  0   0.266  -2.9064   3.3404  -2.0018
 TST  H16   H  HCR6  0   0.293  -0.9831   2.1716  -1.0402
 TST  H171  H  HCH3  0   0.250  -6.4006   3.1250  -0.6257
 TST  H172  H  HCH3  0   0.258  -5.3490   4.4949  -0.9709
 TST  H173  H  HCH3  0   0.254  -5.5426   3.2236  -2.1651
 TST  H181  H  HCH3  0   0.215   4.8546   1.9263   1.8724
 TST  H182  H  HCH3  0   0.239   3.1213   1.8121   1.5480
 TST  H183  H  HCH3  0   0.232   3.7187   1.6054   3.1836

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
 TST  S1   C1    single    1.813  0.020  1.813
 TST  S1   C4    single    1.814  0.020  1.814
 TST  C1   C2    single    1.520  0.020  1.520
 TST  C1   H11   single    0.970  0.020  1.090
 TST  C1   H12A  single    0.970  0.020  1.090
 TST  C2   N1    single    1.466  0.020  1.466
 TST  C2   H21   single    0.970  0.020  1.090
 TST  C2   H22   single    0.970  0.020  1.090
 TST  N1   C3    single    1.467  0.020  1.467
 TST  N1   S2    single    1.660  0.020  1.660
 TST  C3   C4    single    1.522  0.020  1.522
 TST  C3   C5    single    1.532  0.020  1.532
 TST  C3   H3    single    0.970  0.020  1.090
 TST  C4   H41   single    0.970  0.020  1.090
 TST  C4   H42   single    0.970  0.020  1.090
 TST  C5   N2    single    1.338  0.020  1.338
 TST  C5   O1    double    1.219  0.020  1.219
 TST  N2   C6    single    1.435  0.020  1.435
 TST  N2   HN2   single    0.860  0.020  1.020
 TST  C6   C7    single    1.532  0.020  1.532
 TST  C6   C8    single    1.520  0.020  1.520
 TST  C6   H6    single    0.970  0.020  1.090
 TST  C7   C9    single    1.531  0.020  1.531
 TST  C7   H71   single    0.970  0.020  1.090
 TST  C7   H72   single    0.970  0.020  1.090
 TST  C8   O2    single    1.326  0.020  1.326
 TST  C8   O3    double    1.203  0.020  1.203
 TST  O2   HO2   single    0.850  0.020  0.980
 TST  C9   C10   single    1.526  0.020  1.526
 TST  C9   C18   single    1.524  0.020  1.524
 TST  C9   H9    single    0.970  0.020  1.090
 TST  C10  H101  single    0.970  0.020  1.090
 TST  C10  H102  single    0.970  0.020  1.090
 TST  C10  H103  single    0.970  0.020  1.090
 TST  S2   C11   single    1.770  0.020  1.770
 TST  S2   O4    double    1.453  0.020  1.453
 TST  S2   O5    double    1.451  0.020  1.451
 TST  C11  C12   aromatic  1.387  0.020  1.387
 TST  C11  C16   aromatic  1.391  0.020  1.391
 TST  C12  C13   aromatic  1.387  0.020  1.387
 TST  C12  H12   single    0.930  0.020  1.080
 TST  C13  C14   aromatic  1.392  0.020  1.392
 TST  C13  H13   single    0.930  0.020  1.080
 TST  C14  C15   aromatic  1.396  0.020  1.396
 TST  C14  C17   single    1.498  0.020  1.498
 TST  C15  C16   aromatic  1.383  0.020  1.383
 TST  C15  H15   single    0.930  0.020  1.080
 TST  C16  H16   single    0.930  0.020  1.080
 TST  C17  H171  single    0.970  0.020  1.090
 TST  C17  H172  single    0.970  0.020  1.090
 TST  C17  H173  single    0.970  0.020  1.090
 TST  C18  H181  single    0.970  0.020  1.090
 TST  C18  H182  single    0.970  0.020  1.090
 TST  C18  H183  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
 TST  C4    S1   C1     98.93  3.000
 TST  H12A  C1   H11   107.30  3.000
 TST  H12A  C1   C2    108.99  3.000
 TST  H11   C1   C2    111.89  3.000
 TST  H12A  C1   S1    106.26  3.000
 TST  H11   C1   S1    109.77  3.000
 TST  C2    C1   S1    112.34  3.000
 TST  H22   C2   H21   106.66  3.000
 TST  H22   C2   N1    106.64  3.000
 TST  H21   C2   N1    109.62  3.000
 TST  H22   C2   C1    109.63  3.000
 TST  H21   C2   C1    109.94  3.000
 TST  N1    C2   C1    114.04  3.000
 TST  S2    N1   C3    122.63  3.000
 TST  S2    N1   C2    118.23  3.000
 TST  C3    N1   C2    113.20  3.000
 TST  H3    C3   C5    105.43  3.000
 TST  H3    C3   C4    106.77  3.000
 TST  C5    C3   C4    112.10  3.000
 TST  H3    C3   N1    103.91  3.000
 TST  C5    C3   N1    114.16  3.000
 TST  C4    C3   N1    113.48  3.000
 TST  H42   C4   H41   107.70  3.000
 TST  H42   C4   C3    110.10  3.000
 TST  H41   C4   C3    112.39  3.000
 TST  H42   C4   S1    105.64  3.000
 TST  H41   C4   S1    110.43  3.000
 TST  C3    C4   S1    110.33  3.000
 TST  O1    C5   N2    123.27  3.000
 TST  O1    C5   C3    122.24  3.000
 TST  N2    C5   C3    114.30  3.000
 TST  HN2   N2   C6    118.99  3.000
 TST  HN2   N2   C5    119.28  3.000
 TST  C6    N2   C5    121.43  3.000
 TST  H6    C6   C8    107.94  3.000
 TST  H6    C6   C7    109.21  3.000
 TST  C8    C6   C7    109.44  3.000
 TST  H6    C6   N2    109.71  3.000
 TST  C8    C6   N2    110.11  3.000
 TST  C7    C6   N2    110.39  3.000
 TST  H72   C7   H71   106.36  3.000
 TST  H72   C7   C9    109.70  3.000
 TST  H71   C7   C9    108.60  3.000
 TST  H72   C7   C6    108.68  3.000
 TST  H71   C7   C6    108.49  3.000
 TST  C9    C7   C6    114.68  3.000
 TST  O3    C8   O2    124.05  3.000
 TST  O3    C8   C6    124.79  3.000
 TST  O2    C8   C6    111.12  3.000
 TST  HO2   O2   C8    110.20  3.000
 TST  H9    C9   C18   107.79  3.000
 TST  H9    C9   C10   107.53  3.000
 TST  C18   C9   C10   111.05  3.000
 TST  H9    C9   C7    109.16  3.000
 TST  C18   C9   C7    112.07  3.000
 TST  C10   C9   C7    109.12  3.000
 TST  H103  C10  H102  107.69  3.000
 TST  H103  C10  H101  107.60  3.000
 TST  H102  C10  H101  107.79  3.000
 TST  H103  C10  C9    111.10  3.000
 TST  H102  C10  C9    111.40  3.000
 TST  H101  C10  C9    111.08  3.000
 TST  O5    S2   O4    119.58  3.000
 TST  O5    S2   C11   107.28  3.000
 TST  O4    S2   C11   107.61  3.000
 TST  O5    S2   N1    106.97  3.000
 TST  O4    S2   N1    105.90  3.000
 TST  C11   S2   N1    109.22  3.000
 TST  C16   C11  C12   120.83  3.000
 TST  C16   C11  S2    119.36  3.000
 TST  C12   C11  S2    119.81  3.000
 TST  H12   C12  C13   119.61  3.000
 TST  H12   C12  C11   121.23  3.000
 TST  C13   C12  C11   119.16  3.000
 TST  H13   C13  C14   119.75  3.000
 TST  H13   C13  C12   119.03  3.000
 TST  C14   C13  C12   121.22  3.000
 TST  C17   C14  C15   120.43  3.000
 TST  C17   C14  C13   121.16  3.000
 TST  C15   C14  C13   118.40  3.000
 TST  H15   C15  C16   119.11  3.000
 TST  H15   C15  C14   119.66  3.000
 TST  C16   C15  C14   121.23  3.000
 TST  H16   C16  C15   119.77  3.000
 TST  H16   C16  C11   121.08  3.000
 TST  C15   C16  C11   119.15  3.000
 TST  H173  C17  H172  107.11  3.000
 TST  H173  C17  H171  108.22  3.000
 TST  H172  C17  H171  107.77  3.000
 TST  H173  C17  C14   111.18  3.000
 TST  H172  C17  C14   110.74  3.000
 TST  H171  C17  C14   111.63  3.000
 TST  H183  C18  H182  107.05  3.000
 TST  H183  C18  H181  107.80  3.000
 TST  H182  C18  H181  108.13  3.000
 TST  H183  C18  C9    110.61  3.000
 TST  H182  C18  C9    111.96  3.000
 TST  H181  C18  C9    111.11  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
 TST  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 TST  CONST_02  C14   C15  C16  C11     0.00   0.0  0
 TST  CONST_03  C15   C16  C11  C12     0.00   0.0  0
 TST  CONST_04  C15   C14  C13  C12     0.00   0.0  0
 TST  CONST_05  C16   C11  C12  C13     0.00   0.0  0
 TST  CONST_06  C16   C15  C14  C13     0.00   0.0  0
 TST  CONST_07  C13   C12  C11  S2    180.00   0.0  0
 TST  CONST_08  C15   C16  C11  S2    180.00   0.0  0
 TST  CONST_09  C17   C14  C13  C12   180.00   0.0  0
 TST  CONST_10  C17   C14  C15  C16   180.00   0.0  0
 TST  CONST_11  H13   C13  C12  C11   180.00   0.0  0
 TST  CONST_12  H15   C15  C16  C11   180.00   0.0  0
 TST  CONST_13  H16   C16  C11  C12   180.00   0.0  0
 TST  CONST_14  H12   C12  C13  C14   180.00   0.0  0
 TST  CONST_15  C6    N2   C5   C3    180.00   0.0  0
 TST  CONST_16  HN2   N2   C5   C3      0.00   0.0  0
 TST  CONST_17  C6    N2   C5   O1      0.00   0.0  0
 TST  CONST_18  HO2   O2   C8   C6    180.00   0.0  0
 TST  Var_01    N1    C2   C1   S1     57.53  30.0  1
 TST  Var_02    C3    C4   S1   C1     52.22  30.0  1
 TST  Var_03    C3    N1   C2   C1    -60.60  30.0  1
 TST  Var_04    C11   S2   N1   C2    -74.79  30.0  3
 TST  Var_05    C12   C11  S2   N1     93.04  30.0  2
 TST  Var_06    H171  C17  C14  C13   -11.04  30.0  2
 TST  Var_07    C10   C9   C7   C6    175.73  30.0  3
 TST  Var_08    H101  C10  C9   C7   -179.20  30.0  3
 TST  Var_09    H181  C18  C9   C7    -56.61  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
 TST  chir_01  C3  N1  C4  C5  negativ
 TST  chir_02  C6  N2  C7  C8  negativ

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
 TST  plan-1  S2   0.020
 TST  plan-1  C11  0.020
 TST  plan-1  C12  0.020
 TST  plan-1  C13  0.020
 TST  plan-1  C14  0.020
 TST  plan-1  C15  0.020
 TST  plan-1  C16  0.020
 TST  plan-1  C17  0.020
 TST  plan-1  H12  0.020
 TST  plan-1  H13  0.020
 TST  plan-1  H15  0.020
 TST  plan-1  H16  0.020
 TST  plan-2  C3   0.020
 TST  plan-2  C5   0.020
 TST  plan-2  N2   0.020
 TST  plan-2  O1   0.020
 TST  plan-2  C6   0.020
 TST  plan-2  HN2  0.020
 TST  plan-3  C6   0.020
 TST  plan-3  C8   0.020
 TST  plan-3  O2   0.020
 TST  plan-3  O3   0.020
 TST  plan-3  HO2  0.020

