# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 15:08:41 2022
#   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  "4-METHYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PENTANOIC ACID"  L-peptide  52  27  .  2022-09-22  2022-09-22
;
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  -0.007  -1.3120  -4.1522  -1.0343
 TST  C1    C  CH2    0  -0.567  -2.7793  -3.4287  -0.2683
 TST  C2    C  CH2    0  -0.279  -2.4255  -2.6337   0.9706
 TST  N1    N  N      0  -0.598  -1.5727  -1.4796   0.6499
 TST  C3    C  CH1    0  -0.134  -0.2676  -1.8174   0.0725
 TST  C4    C  CH2    0  -0.581  -0.4442  -2.5871  -1.2401
 TST  C5    C  C      0   0.548   0.5427  -0.5848  -0.3219
 TST  N2    N  NH1    0  -0.616   1.8513  -0.6861  -0.0876
 TST  O1    O  O      0  -0.482   0.0122   0.3585  -0.8865
 TST  C6    C  CH1    0  -0.199   2.8039   0.2094  -0.6984
 TST  C7    C  CH2    0  -0.448   4.1584   0.0676  -0.0070
 TST  C8    C  C      0   0.417   2.9489  -0.0316  -2.2242
 TST  O2    O  OC    -1  -0.617   3.5750   0.8566  -2.8363
 TST  O3    O  O      0  -0.590   2.4614  -1.0724  -2.6978
 TST  C9    C  CH1    0  -0.221   4.1574   0.3255   1.5009
 TST  C10   C  CH3    0  -0.651   5.5708   0.1537   2.0499
 TST  S2    S  S      0   1.355  -1.6171  -0.2125   1.7380
 TST  C11   C  CR6    0  -0.135  -2.2140   1.1726   0.8162
 TST  C12   C  CR16   0  -0.219  -3.4141   1.0555   0.1319
 TST  C13   C  CR16   0  -0.295  -3.9193   2.1564  -0.5389
 TST  C14   C  CR6    0   0.106  -3.2494   3.3795  -0.5222
 TST  C15   C  CR16   0  -0.293  -2.0510   3.4685   0.1829
 TST  C16   C  CR16   0  -0.215  -1.5262   2.3737   0.8511
 TST  C17   C  CH3    0  -0.722  -3.8125   4.5760  -1.2284
 TST  O4    O  OS     0  -0.651  -2.6418  -0.5244   2.7273
 TST  O5    O  OS     0  -0.632  -0.2697   0.0793   2.2056
 TST  C18   C  CH3    0  -0.666   3.6052   1.7028   1.8501
 TST  H11   H  HCH2   0   0.274  -3.3042  -2.8035  -0.9931
 TST  H12A  H  HCH2   0   0.295  -3.4387  -4.2492   0.0143
 TST  H21   H  HCH2   0   0.282  -3.3513  -2.2763   1.4140
 TST  H22   H  HCH2   0   0.248  -1.9371  -3.2908   1.6980
 TST  H3    H  HCH1   0   0.272   0.2974  -2.4458   0.7722
 TST  H41   H  HCH2   0   0.282  -0.9792  -1.9638  -1.9588
 TST  H42   H  HCH2   0   0.303   0.5411  -2.8048  -1.6524
 TST  HN2   H  HNH1   0   0.389   2.1992  -1.5491   0.2993
 TST  H6    H  HCH1   0   0.237   2.4455   1.2317  -0.5543
 TST  H71   H  HCH2   0   0.229   4.8518   0.7624  -0.4878
 TST  H72   H  HCH2   0   0.224   4.5518  -0.9384  -0.1959
 TST  H9    H  HCH1   0   0.213   3.5193  -0.4227   1.9836
 TST  H101  H  HCH3   0   0.224   5.5972   0.2899   3.1325
 TST  H102  H  HCH3   0   0.222   5.9665  -0.8405   1.8317
 TST  H103  H  HCH3   0   0.212   6.2537   0.8840   1.6087
 TST  H12   H  HCR6   0   0.271  -3.9486   0.1147   0.0942
 TST  H13   H  HCR6   0   0.260  -4.8483   2.0610  -1.0875
 TST  H15   H  HCR6   0   0.258  -1.5110   4.4072   0.2061
 TST  H16   H  HCR6   0   0.273  -0.5860   2.4618   1.3767
 TST  H171  H  HCH3   0   0.255  -4.3630   5.2115  -0.5318
 TST  H172  H  HCH3   0   0.249  -3.0250   5.1866  -1.6690
 TST  H173  H  HCH3   0   0.248  -4.5019   4.2865  -2.0202
 TST  H181  H  HCH3   0   0.211   4.1512   2.4916   1.3262
 TST  H182  H  HCH3   0   0.235   2.5503   1.7977   1.5897
 TST  H183  H  HCH3   0   0.225   3.6914   1.8949   2.9211

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    1.806  0.020  1.806
 TST  S1   C4    single    1.801  0.020  1.801
 TST  C1   C2    single    1.514  0.020  1.514
 TST  C1   H11   single    0.970  0.020  1.090
 TST  C1   H12A  single    0.970  0.020  1.090
 TST  C2   N1    single    1.470  0.020  1.470
 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    1.671  0.020  1.671
 TST  C3   C4    single    1.532  0.020  1.532
 TST  C3   C5    single    1.527  0.020  1.527
 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    1.333  0.020  1.333
 TST  C5   O1    double    1.221  0.020  1.221
 TST  N2   C6    single    1.443  0.020  1.443
 TST  N2   HN2   single    0.860  0.020  1.020
 TST  C6   C7    single    1.527  0.020  1.527
 TST  C6   C8    single    1.552  0.020  1.552
 TST  C6   H6    single    0.970  0.020  1.090
 TST  C7   C9    single    1.530  0.020  1.530
 TST  C7   H71   single    0.970  0.020  1.090
 TST  C7   H72   single    0.970  0.020  1.090
 TST  C8   O2    deloc     1.247  0.020  1.247
 TST  C8   O3    deloc     1.243  0.020  1.243
 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    1.768  0.020  1.768
 TST  S2   O4    double    1.458  0.020  1.458
 TST  S2   O5    double    1.456  0.020  1.456
 TST  C11  C12   aromatic  1.386  0.020  1.386
 TST  C11  C16   aromatic  1.385  0.020  1.385
 TST  C12  C13   aromatic  1.385  0.020  1.385
 TST  C12  H12   single    0.930  0.020  1.080
 TST  C13  C14   aromatic  1.395  0.020  1.395
 TST  C13  H13   single    0.930  0.020  1.080
 TST  C14  C15   aromatic  1.393  0.020  1.393
 TST  C14  C17   single    1.499  0.020  1.499
 TST  C15  C16   aromatic  1.386  0.020  1.386
 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     95.26  3.000
 TST  H12A  C1   H11   108.20  3.000
 TST  H12A  C1   C2    108.94  3.000
 TST  H11   C1   C2    110.79  3.000
 TST  H12A  C1   S1    107.45  3.000
 TST  H11   C1   S1    109.78  3.000
 TST  C2    C1   S1    111.56  3.000
 TST  H22   C2   H21   107.82  3.000
 TST  H22   C2   N1    110.93  3.000
 TST  H21   C2   N1    108.96  3.000
 TST  H22   C2   C1    109.43  3.000
 TST  H21   C2   C1    107.90  3.000
 TST  N1    C2   C1    111.67  3.000
 TST  S2    N1   C3    117.05  3.000
 TST  S2    N1   C2    115.96  3.000
 TST  C3    N1   C2    114.91  3.000
 TST  H3    C3   C5    110.72  3.000
 TST  H3    C3   C4    108.54  3.000
 TST  C5    C3   C4    104.21  3.000
 TST  H3    C3   N1    109.83  3.000
 TST  C5    C3   N1    112.83  3.000
 TST  C4    C3   N1    110.52  3.000
 TST  H42   C4   H41   107.94  3.000
 TST  H42   C4   C3    108.68  3.000
 TST  H41   C4   C3    109.50  3.000
 TST  H42   C4   S1    107.77  3.000
 TST  H41   C4   S1    109.59  3.000
 TST  C3    C4   S1    113.22  3.000
 TST  O1    C5   N2    124.51  3.000
 TST  O1    C5   C3    120.84  3.000
 TST  N2    C5   C3    114.47  3.000
 TST  HN2   N2   C6    117.78  3.000
 TST  HN2   N2   C5    118.12  3.000
 TST  C6    N2   C5    121.76  3.000
 TST  H6    C6   C8    107.79  3.000
 TST  H6    C6   C7    108.55  3.000
 TST  C8    C6   C7    110.36  3.000
 TST  H6    C6   N2    107.95  3.000
 TST  C8    C6   N2    112.43  3.000
 TST  C7    C6   N2    109.65  3.000
 TST  H72   C7   H71   106.25  3.000
 TST  H72   C7   C9    108.95  3.000
 TST  H71   C7   C9    109.08  3.000
 TST  H72   C7   C6    108.98  3.000
 TST  H71   C7   C6    107.73  3.000
 TST  C9    C7   C6    115.46  3.000
 TST  O3    C8   O2    127.31  3.000
 TST  O3    C8   C6    117.91  3.000
 TST  O2    C8   C6    114.77  3.000
 TST  H9    C9   C18   107.77  3.000
 TST  H9    C9   C10   107.70  3.000
 TST  C18   C9   C10   110.79  3.000
 TST  H9    C9   C7    108.64  3.000
 TST  C18   C9   C7    112.23  3.000
 TST  C10   C9   C7    109.57  3.000
 TST  H103  C10  H102  107.53  3.000
 TST  H103  C10  H101  107.57  3.000
 TST  H102  C10  H101  107.64  3.000
 TST  H103  C10  C9    111.00  3.000
 TST  H102  C10  C9    111.49  3.000
 TST  H101  C10  C9    111.42  3.000
 TST  O5    S2   O4    118.39  3.000
 TST  O5    S2   C11   108.84  3.000
 TST  O4    S2   C11   106.51  3.000
 TST  O5    S2   N1    109.67  3.000
 TST  O4    S2   N1    107.35  3.000
 TST  C11   S2   N1    105.28  3.000
 TST  C16   C11  C12   121.04  3.000
 TST  C16   C11  S2    119.93  3.000
 TST  C12   C11  S2    118.92  3.000
 TST  H12   C12  C13   119.59  3.000
 TST  H12   C12  C11   121.19  3.000
 TST  C13   C12  C11   119.20  3.000
 TST  H13   C13  C14   119.69  3.000
 TST  H13   C13  C12   119.23  3.000
 TST  C14   C13  C12   121.08  3.000
 TST  C17   C14  C15   120.69  3.000
 TST  C17   C14  C13   120.92  3.000
 TST  C15   C14  C13   118.38  3.000
 TST  H15   C15  C16   119.05  3.000
 TST  H15   C15  C14   119.67  3.000
 TST  C16   C15  C14   121.28  3.000
 TST  H16   C16  C15   119.97  3.000
 TST  H16   C16  C11   121.01  3.000
 TST  C15   C16  C11   119.02  3.000
 TST  H173  C17  H172  108.21  3.000
 TST  H173  C17  H171  107.42  3.000
 TST  H172  C17  H171  107.24  3.000
 TST  H173  C17  C14   111.60  3.000
 TST  H172  C17  C14   111.49  3.000
 TST  H171  C17  C14   110.70  3.000
 TST  H183  C18  H182  107.18  3.000
 TST  H183  C18  H181  107.69  3.000
 TST  H182  C18  H181  107.82  3.000
 TST  H183  C18  C9    110.80  3.000
 TST  H182  C18  C9    111.98  3.000
 TST  H181  C18  C9    111.18  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  H15   C15  C14  C13   180.00   0.0  0
 TST  CONST_15  H12   C12  C13  C14   180.00   0.0  0
 TST  CONST_16  H16   C16  C15  C14   180.00   0.0  0
 TST  CONST_17  H13   C13  C14  C15   180.00   0.0  0
 TST  CONST_18  H12   C12  C11  C16   180.00   0.0  0
 TST  CONST_20  HN2   N2   C5   C3      0.00   0.0  0
 TST  CONST_21  C6    N2   C5   O1      0.00   0.0  0
 TST  CONST_22  HN2   N2   C5   O1    180.00   0.0  0
 TST  Var_01    N1    C2   C1   S1     63.55  30.0  1
 TST  Var_02    C3    C4   S1   C1     56.35  30.0  1
 TST  Var_03    C3    N1   C2   C1    -62.38  30.0  1
 TST  Var_04    C4    S1   C1   C2    -56.65  30.0  1
 TST  Var_05    S2    N1   C2   C1    156.00  30.0  1
 TST  Var_06    C11   S2   N1   C2   -118.78  30.0  3
 TST  Var_07    C12   C11  S2   N1     54.54  30.0  2
 TST  Var_08    C16   C11  S2   N1   -129.31  30.0  2
 TST  Var_09    C11   S2   N1   C3    100.45  30.0  3
 TST  Var_10    H21   C2   C1   S1   -176.72  30.0  1
 TST  Var_11    H22   C2   C1   S1    -59.66  30.0  1
 TST  Var_12    H41   C4   S1   C1    -66.21  30.0  1
 TST  Var_13    H42   C4   S1   C1    176.57  30.0  1
 TST  Var_14    H11   C1   C2   N1    -59.08  30.0  1
 TST  Var_15    H12A  C1   C2   N1   -177.99  30.0  1
 TST  Var_16    H21   C2   N1   C3    178.52  30.0  1
 TST  Var_17    H22   C2   N1   C3     59.97  30.0  1
 TST  Var_18    H11   C1   S1   C4     66.56  30.0  1
 TST  Var_19    H12A  C1   S1   C4   -176.00  30.0  1
 TST  Var_20    O4    S2   N1   C2     -5.57  30.0  3
 TST  Var_21    O5    S2   N1   C2    124.27  30.0  3
 TST  Var_22    O4    S2   N1   C3   -146.34  30.0  3
 TST  Var_23    O5    S2   N1   C3    -16.50  30.0  3
 TST  Var_24    O4    S2   C11  C12   -59.26  30.0  2
 TST  Var_25    O5    S2   C11  C12   172.05  30.0  2
 TST  Var_26    O4    S2   C11  C16   116.89  30.0  2
 TST  Var_27    O5    S2   C11  C16   -11.80  30.0  2
 TST  Var_28    H21   C2   N1   S2     36.91  30.0  1
 TST  Var_29    H22   C2   N1   S2    -81.64  30.0  1
 TST  Var_30    H171  C17  C14  C13    96.75  30.0  2
 TST  Var_31    H172  C17  C14  C13  -143.97  30.0  2
 TST  Var_32    H173  C17  C14  C13   -22.84  30.0  2
 TST  Var_33    H171  C17  C14  C15   -82.37  30.0  2
 TST  Var_34    H172  C17  C14  C15    36.91  30.0  2
 TST  Var_35    H173  C17  C14  C15   158.04  30.0  2
 TST  Var_36    C10   C9   C7   C6   -179.78  30.0  3
 TST  Var_37    C18   C9   C7   C6    -56.27  30.0  3
 TST  Var_38    H9    C9   C7   C6     62.80  30.0  3
 TST  Var_39    H101  C10  C9   C7   -177.60  30.0  3
 TST  Var_40    H102  C10  C9   C7    -57.33  30.0  3
 TST  Var_41    H103  C10  C9   C7     62.54  30.0  3
 TST  Var_42    H181  C18  C9   C7    -55.59  30.0  3
 TST  Var_43    H182  C18  C9   C7     65.08  30.0  3
 TST  Var_44    H183  C18  C9   C7   -175.31  30.0  3
 TST  Var_45    H71   C7   C9   C10   -58.35  30.0  1
 TST  Var_46    H72   C7   C9   C10    57.23  30.0  1
 TST  Var_47    H181  C18  C9   C10    67.24  30.0  3
 TST  Var_48    H182  C18  C9   C10  -172.08  30.0  3
 TST  Var_49    H183  C18  C9   C10   -52.48  30.0  3
 TST  Var_50    H71   C7   C9   C18    65.17  30.0  1
 TST  Var_51    H72   C7   C9   C18  -179.25  30.0  1
 TST  Var_52    H101  C10  C9   C18    58.03  30.0  3
 TST  Var_53    H102  C10  C9   C18   178.31  30.0  3
 TST  Var_54    H103  C10  C9   C18   -61.83  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

