# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 14:50:34 2021
#   Inital geometry file: a 71 line input string
#   Ligand name: 1-[(2S)-2-methyl-3-sulfanylpropanoyl]-D-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CS)C(=O)N1CCC[C@@H]1C(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
 MCO  MCO  1-[(2S)-2-methyl-3-sulfanylpropanoyl]-D-proline  ligand  29  14  .  2021-08-14  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MCO
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
 MCO  O2    O  O     0  -0.448  -6.3294  76.3596   6.9266
 MCO  C9    C  C     0   0.550  -5.5185  75.7719   7.5983
 MCO  O3    O  OH1   0  -0.581  -5.1859  76.1255   8.8291
 MCO  C8    C  CH1   0  -0.185  -4.7246  74.5889   7.0799
 MCO  C7    C  CH2   0  -0.491  -3.4147  75.0382   6.4136
 MCO  C6    C  CH2   0  -0.476  -2.3900  74.9617   7.5396
 MCO  C5    C  CH2   0  -0.274  -2.8298  73.7409   8.3394
 MCO  N     N  NT    0  -0.479  -4.2751  73.6973   8.1288
 MCO  C4    C  C     0   0.592  -5.1845  72.9885   8.8220
 MCO  O1    O  O     0  -0.501  -6.3835  73.1303   8.6087
 MCO  C2    C  CH1   0  -0.365  -4.6667  71.9692   9.8217
 MCO  C3    C  CH3   0  -0.657  -4.3687  70.6676   9.0736
 MCO  C1    C  CH2   0  -0.559  -5.6848  71.7797  10.9434
 MCO  S     S  S2    0  -0.241  -5.0796  70.7320  12.3030
 MCO  HO31  H  HOH1  0   0.483  -5.6954  76.9050   9.0983
 MCO  HC81  H  HCH1  0   0.298  -5.3657  74.0677   6.3670
 MCO  HC71  H  HCH2  0   0.266  -3.1679  74.3266   5.6242
 MCO  HC72  H  HCH2  0   0.270  -3.4874  76.0233   5.9539
 MCO  HC61  H  HCH2  0   0.261  -1.3706  74.8590   7.1712
 MCO  HC62  H  HCH2  0   0.250  -2.4290  75.8571   8.1611
 MCO  HC51  H  HCH2  0   0.246  -2.3546  72.8301   7.9655
 MCO  HC52  H  HCH2  0   0.262  -2.5849  73.8384   9.3962
 MCO  HC21  H  HCH1  0   0.267  -3.7375  72.3258  10.2722
 MCO  HC31  H  HCH3  0   0.246  -3.6674  70.8269   8.2542
 MCO  HC32  H  HCH3  0   0.241  -3.9186  69.9354   9.7432
 MCO  HC33  H  HCH3  0   0.235  -5.2818  70.2386   8.6581
 MCO  HC11  H  HCH2  0   0.288  -5.9154  72.7365  11.4129
 MCO  HC12  H  HCH2  0   0.278  -6.6215  71.3680  10.5715
 MCO  HS1   H  HSH1  0   0.222  -5.2495  69.5413  11.7183

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
 MCO  O2  C9    double  1.206  0.020  1.206
 MCO  C9  O3    single  1.323  0.020  1.323
 MCO  C9  C8    single  1.516  0.020  1.516
 MCO  O3  HO31  single  0.850  0.020  0.980
 MCO  C8  C7    single  1.537  0.020  1.537
 MCO  C8  N     single  1.448  0.020  1.448
 MCO  C8  HC81  single  0.970  0.020  1.090
 MCO  C7  C6    single  1.524  0.020  1.524
 MCO  C7  HC71  single  0.970  0.020  1.090
 MCO  C7  HC72  single  0.970  0.020  1.090
 MCO  C6  C5    single  1.524  0.020  1.524
 MCO  C6  HC61  single  0.970  0.020  1.090
 MCO  C6  HC62  single  0.970  0.020  1.090
 MCO  C5  N     single  1.461  0.020  1.461
 MCO  C5  HC51  single  0.970  0.020  1.090
 MCO  C5  HC52  single  0.970  0.020  1.090
 MCO  N   C4    single  1.345  0.020  1.345
 MCO  C4  O1    double  1.226  0.020  1.226
 MCO  C4  C2    single  1.519  0.020  1.519
 MCO  C2  C3    single  1.531  0.020  1.531
 MCO  C2  C1    single  1.527  0.020  1.527
 MCO  C2  HC21  single  0.970  0.020  1.090
 MCO  C3  HC31  single  0.970  0.020  1.090
 MCO  C3  HC32  single  0.970  0.020  1.090
 MCO  C3  HC33  single  0.970  0.020  1.090
 MCO  C1  S     single  1.820  0.020  1.820
 MCO  C1  HC11  single  0.970  0.020  1.090
 MCO  C1  HC12  single  0.970  0.020  1.090
 MCO  S   HS1   single  1.200  0.020  1.300

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
 MCO  C8    C9  O3    113.26  3.000
 MCO  C8    C9  O2    122.82  3.000
 MCO  O3    C9  O2    123.85  3.000
 MCO  HO31  O3  C9    109.94  3.000
 MCO  HC81  C8  N     111.19  3.000
 MCO  HC81  C8  C7    110.92  3.000
 MCO  N     C8  C7    103.27  3.000
 MCO  HC81  C8  C9    106.76  3.000
 MCO  N     C8  C9    113.28  3.000
 MCO  C7    C8  C9    111.50  3.000
 MCO  HC72  C7  HC71  107.43  3.000
 MCO  HC72  C7  C6    113.70  3.000
 MCO  HC71  C7  C6    110.46  3.000
 MCO  HC72  C7  C8    112.98  3.000
 MCO  HC71  C7  C8    108.41  3.000
 MCO  C6    C7  C8    103.77  3.000
 MCO  HC62  C6  HC61  107.68  3.000
 MCO  HC62  C6  C5    110.37  3.000
 MCO  HC61  C6  C5    111.85  3.000
 MCO  HC62  C6  C7    110.83  3.000
 MCO  HC61  C6  C7    112.60  3.000
 MCO  C5    C6  C7    103.52  3.000
 MCO  HC52  C5  HC51  107.98  3.000
 MCO  HC52  C5  N     111.40  3.000
 MCO  HC51  C5  N     110.84  3.000
 MCO  HC52  C5  C6    111.87  3.000
 MCO  HC51  C5  C6    111.25  3.000
 MCO  N     C5  C6    103.51  3.000
 MCO  C4    N   C5    127.59  3.000
 MCO  C4    N   C8    119.20  3.000
 MCO  C5    N   C8    113.15  3.000
 MCO  C2    C4  O1    121.71  3.000
 MCO  C2    C4  N     117.54  3.000
 MCO  O1    C4  N     120.69  3.000
 MCO  HC21  C2  C1    107.74  3.000
 MCO  HC21  C2  C3    108.27  3.000
 MCO  C1    C2  C3    112.54  3.000
 MCO  HC21  C2  C4    110.02  3.000
 MCO  C1    C2  C4    109.85  3.000
 MCO  C3    C2  C4    108.38  3.000
 MCO  HC33  C3  HC32  108.40  3.000
 MCO  HC33  C3  HC31  108.03  3.000
 MCO  HC32  C3  HC31  107.12  3.000
 MCO  HC33  C3  C2    110.95  3.000
 MCO  HC32  C3  C2    110.58  3.000
 MCO  HC31  C3  C2    111.61  3.000
 MCO  HC12  C1  HC11  107.27  3.000
 MCO  HC12  C1  S     108.88  3.000
 MCO  HC11  C1  S     104.70  3.000
 MCO  HC12  C1  C2    111.70  3.000
 MCO  HC11  C1  C2    110.39  3.000
 MCO  S     C1  C2    113.49  3.000
 MCO  HS1   S   C1     98.26  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
 MCO  CONST_01  O1    C4  N   C8    0.00   0.0  0
 MCO  CONST_02  C2    C4  N   C8  180.00   0.0  0
 MCO  CONST_03  O1    C4  N   C5  180.00   0.0  0
 MCO  CONST_04  C2    C4  N   C5    0.00   0.0  0
 MCO  CONST_05  HO31  O3  C9  C8  180.00   0.0  0
 MCO  Var_01    C5    C6  C7  C8   36.07  30.0  1
 MCO  Var_02    N     C5  C6  C7  -29.29  30.0  1

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
 MCO  chir_01  C8  C9  C7  N   negativ
 MCO  chir_02  C2  C4  C3  C1  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
 MCO  plan-1  C8    0.020
 MCO  plan-1  C5    0.020
 MCO  plan-1  N     0.020
 MCO  plan-1  C4    0.020
 MCO  plan-1  O1    0.020
 MCO  plan-1  C2    0.020
 MCO  plan-2  O2    0.020
 MCO  plan-2  C9    0.020
 MCO  plan-2  O3    0.020
 MCO  plan-2  C8    0.020
 MCO  plan-2  HO31  0.020

