# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#
#   Final geometry file: MTN_PBE0.xyz
#   Ligand name: S-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
#   SMILES string: CC1(C)C=C(CS[S](C)(=O)=O)C(C)(C)N1[O]
#
# Restraints Editor Exclusively Ligands (REEL)
#   - a module of PHENIX
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
MTN MTN 'S-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate' ligand 34 16 . 2021-03-09 2021-03-09
;
Used QM calculations and edited the eLBOW restraints
;
#
data_comp_MTN
#
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
MTN         O1     O   O     0     .         -3.4995   -0.2059   -1.1206
MTN         N1     N   NR5   0     .         -2.5029   -0.0867   -0.3620
MTN         C1     C   CR5   0     .         -2.1205    1.2006    0.2524
MTN         C2     C   CR15  0     .         -0.8879    0.7796    0.9923
MTN         C3     C   CR5   0     .         -0.5454   -0.4914    0.7601
MTN         C4     C   CH2   0     .          0.6322   -1.1612    1.3721
MTN         S1     S   S2    0     .          2.0375   -1.4711    0.2178
MTN         C5     C   CR5   0     .         -1.5137   -1.1728   -0.1831
MTN         C6     C   CH3   0     .         -0.9195   -1.5307   -1.5480
MTN         C7     C   CH3   0     .         -2.2063   -2.3844    0.4398
MTN         C8     C   CH3   0     .         -3.2436    1.6854    1.1671
MTN         C9     C   CH3   0     .         -1.8145    2.2302   -0.8387
MTN         H2     H   HCR5  0     .         -0.3251    1.4664    1.6181
MTN         H41    H   HCH2  0     .          1.0291   -0.5732    2.2027
MTN         H42    H   HCH2  0     .          0.3985   -2.1685    1.7360
MTN         H61    H   HCH3  0     .         -0.3433   -0.6949   -1.9549
MTN         H62    H   HCH3  0     .         -0.2587   -2.3989   -1.4726
MTN         H63    H   HCH3  0     .         -1.7422   -1.7677   -2.2302
MTN         H71    H   HCH3  0     .         -3.0290   -2.6997   -0.2090
MTN         H72    H   HCH3  0     .         -1.5076   -3.2222    0.5411
MTN         H73    H   HCH3  0     .         -2.6132   -2.1384    1.4258
MTN         H81    H   HCH3  0     .         -3.4445    0.9551    1.9570
MTN         H82    H   HCH3  0     .         -2.9716    2.6398    1.6299
MTN         H83    H   HCH3  0     .         -4.1562    1.8260    0.5797
MTN         H91    H   HCH3  0     .         -2.6994    2.3618   -1.4694
MTN         H92    H   HCH3  0     .         -1.5537    3.1933   -0.3875
MTN         H93    H   HCH3  0     .         -0.9752    1.9015   -1.4582
MTN         S2     S   S     0     .          2.5121    0.5772   -0.1424
MTN         O2     O   OS    0     .          1.8104    1.0656   -1.3499
MTN         O3     O   OS    0     .          2.3615    1.3112    1.1380
MTN         C12    C   CH3   0     .          4.2569    0.4399   -0.5303
MTN         H4     H   HCH3  0     .          4.3627   -0.2319   -1.3844
MTN         H1     H   HCH3  0     .          4.5748    1.4521   -0.7921
MTN         H3     H   HCH3  0     .          4.7769    0.0708    0.3540
#
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
MTN   O1      N1    single        1.258 0.02   1.258
MTN   N1      C1    single        1.477 0.02   1.477
MTN   N1      C5    single        1.480 0.02   1.48
MTN   C1      C2    single        1.498 0.02   1.498
MTN   C1      C8    single        1.527 0.02   1.527
MTN   C1      C9    single        1.531 0.02   1.531
MTN   C2      C3    double        1.337 0.02   1.337
MTN   C2      H2    single        0.930 0.02   1.08
MTN   C3      C4    single        1.487 0.02   1.487
MTN   C3      C5    single        1.514 0.02   1.514
MTN   C4      S1    single        1.845 0.02   1.845
MTN   C4      H41   single        0.970 0.02   1.09
MTN   C4      H42   single        0.970 0.02   1.09
MTN   C5      C6    single        1.531 0.02   1.531
MTN   C5      C7    single        1.528 0.02   1.528
MTN   C6      H61   single        0.970 0.02   1.09
MTN   C6      H62   single        0.970 0.02   1.09
MTN   C6      H63   single        0.970 0.02   1.09
MTN   C7      H71   single        0.970 0.02   1.09
MTN   C7      H72   single        0.970 0.02   1.09
MTN   C7      H73   single        0.970 0.02   1.09
MTN   C8      H81   single        0.970 0.02   1.09
MTN   C8      H82   single        0.970 0.02   1.09
MTN   C8      H83   single        0.970 0.02   1.09
MTN   C9      H91   single        0.970 0.02   1.09
MTN   C9      H92   single        0.970 0.02   1.09
MTN   C9      H93   single        0.970 0.02   1.09
MTN   S1      S2    single        2.133 0.02   2.133
MTN   S2      O2    double        1.480 0.02   1.48
MTN   S2      O3    double        1.484 0.02   1.484
MTN   S2      C12   single        1.793 0.02   1.793
MTN   C12     H4    single        0.970 0.02   1.09
MTN   C12     H1    single        0.970 0.02   1.09
MTN   C12     H3    single        0.970 0.02   1.09
#
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
MTN   C5      N1      C1          114.61 3.0
MTN   C5      N1      O1          122.20 3.0
MTN   C1      N1      O1          122.58 3.0
MTN   C9      C1      C8          111.12 3.0
MTN   C9      C1      C2          112.12 3.0
MTN   C8      C1      C2          113.48 3.0
MTN   C9      C1      N1          109.97 3.0
MTN   C8      C1      N1          109.60 3.0
MTN   C2      C1      N1           99.99 3.0
MTN   H2      C2      C3          124.65 3.0
MTN   H2      C2      C1          122.21 3.0
MTN   C3      C2      C1          113.10 3.0
MTN   C5      C3      C4          124.09 3.0
MTN   C5      C3      C2          111.86 3.0
MTN   C4      C3      C2          124.04 3.0
MTN   H42     C4      H41         108.64 3.0
MTN   H42     C4      S1          102.46 3.0
MTN   H41     C4      S1          106.83 3.0
MTN   H42     C4      C3          112.44 3.0
MTN   H41     C4      C3          111.00 3.0
MTN   S1      C4      C3          114.93 3.0
MTN   S2      S1      C4           96.53 3.0
MTN   C7      C5      C6          110.73 3.0
MTN   C7      C5      C3          113.13 3.0
MTN   C6      C5      C3          114.35 3.0
MTN   C7      C5      N1          109.16 3.0
MTN   C6      C5      N1          108.85 3.0
MTN   C3      C5      N1           99.93 3.0
MTN   H63     C6      H62         108.98 3.0
MTN   H63     C6      H61         109.24 3.0
MTN   H62     C6      H61         108.30 3.0
MTN   H63     C6      C5          108.33 3.0
MTN   H62     C6      C5          111.01 3.0
MTN   H61     C6      C5          110.95 3.0
MTN   H73     C7      H72         109.00 3.0
MTN   H73     C7      H71         108.62 3.0
MTN   H72     C7      H71         108.30 3.0
MTN   H73     C7      C5          110.94 3.0
MTN   H72     C7      C5          110.79 3.0
MTN   H71     C7      C5          109.12 3.0
MTN   H83     C8      H82         108.79 3.0
MTN   H83     C8      H81         108.67 3.0
MTN   H82     C8      H81         108.79 3.0
MTN   H83     C8      C1          109.42 3.0
MTN   H82     C8      C1          110.31 3.0
MTN   H81     C8      C1          110.82 3.0
MTN   H93     C9      H92         108.37 3.0
MTN   H93     C9      H91         109.28 3.0
MTN   H92     C9      H91         108.92 3.0
MTN   H93     C9      C1          110.78 3.0
MTN   H92     C9      C1          110.20 3.0
MTN   H91     C9      C1          109.26 3.0
MTN   C12     S2      O3          108.87 3.0
MTN   C12     S2      O2          108.07 3.0
MTN   O3      S2      O2          119.53 3.0
MTN   C12     S2      S1          100.34 3.0
MTN   O3      S2      S1          107.86 3.0
MTN   O2      S2      S1          110.44 3.0
MTN   H3      C12     H1          111.66 3.0
MTN   H3      C12     H4          112.33 3.0
MTN   H1      C12     H4          110.75 3.0
MTN   H3      C12     S2          108.34 3.0
MTN   H1      C12     S2          105.31 3.0
MTN   H4      C12     S2          108.11 3.0
#
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
MTN CONST_01   C3      C2      C1      N1            180.00   0.0 0
MTN CONST_02   C2      C3      C5      N1            180.00   0.0 0
MTN CONST_03   C3      C5      N1      C1            180.00   0.0 0
MTN CONST_04   C5      C3      C2      C1            180.00   0.0 0
MTN CONST_05   C5      N1      C1      C2            180.00   0.0 0
MTN   Var_13   O1      N1      C1      C2            180.00  60.0 1
MTN   Var_14   O1      N1      C5      C3            180.00  60.0 1
#
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
MTN plan-1    O1  0.120
MTN plan-1    N1  0.120
MTN plan-1    C1  0.020
MTN plan-1    C5  0.020
MTN plan-2    C1  0.020
MTN plan-2    C2  0.020
MTN plan-2    C3  0.020
MTN plan-2    C4  0.020
MTN plan-2    C5  0.020
MTN plan-2    H2  0.020
#
