# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 03:53:29 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothioyl)-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@H](CO)CCO
#
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
 0M6  0M6  N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothioyl)-L-leucinamide  ligand  51  24  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0M6
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
 0M6  CAK  C  CR16  0  -0.254   4.5972   1.5314  -0.4568
 0M6  CAI  C  CR16  0  -0.262   5.9220   1.7755  -0.7846
 0M6  CAH  C  CR16  0  -0.260   6.9423   1.0253  -0.2114
 0M6  CAJ  C  CR16  0  -0.254   6.6275   0.0258   0.6977
 0M6  CAL  C  CR16  0  -0.304   5.3019  -0.2349   1.0187
 0M6  CAV  C  CR6   0   0.338   4.2829   0.5132   0.4389
 0M6  NAP  N  NH1   0  -0.730   2.9544   0.2613   0.8309
 0M6  CAU  C  C     0   0.397   1.9006   0.0155   0.0182
 0M6  SAG  S  S1    0  -0.406   2.0284  -0.0800  -1.6547
 0M6  N    N  NH1   0  -0.620   0.7416  -0.1560   0.6623
 0M6  CA   C  CH1   0  -0.192  -0.4994  -0.5366   0.0306
 0M6  CB   C  CH2   0  -0.402  -0.5993  -2.0644  -0.1086
 0M6  CG   C  CH1   0  -0.269  -1.7496  -2.5907  -0.9684
 0M6  CD2  C  CH3   0  -0.656  -1.6344  -2.1282  -2.4186
 0M6  CD1  C  CH3   0  -0.648  -1.7709  -4.1153  -0.9015
 0M6  C    C  C     0   0.569  -1.6327  -0.0024   0.8990
 0M6  O    O  O     0  -0.494  -1.5231   0.0483   2.1173
 0M6  NAQ  N  NH1   0  -0.625  -2.7314   0.3705   0.2344
 0M6  CAZ  C  CH1   0  -0.126  -3.9731   0.7637   0.8803
 0M6  CAX  C  CH2   0  -0.148  -4.8155  -0.4522   1.2381
 0M6  OAF  O  OH1   0  -0.665  -5.1574  -1.1398   0.0581
 0M6  CAN  C  CH2   0  -0.482  -4.7210   1.7597   0.0004
 0M6  CAM  C  CH2   0  -0.133  -3.9583   3.0585  -0.1877
 0M6  OAE  O  OH1   0  -0.674  -4.7535   3.9334  -0.9585
 0M6  H1   H  HCR6  0   0.264   3.8108   2.1326  -0.8900
 0M6  H2   H  HCR6  0   0.258   6.1575   2.5683  -1.4827
 0M6  H3   H  HCR6  0   0.257   7.9744   1.2241  -0.4680
 0M6  H4   H  HCR6  0   0.260   7.4118  -0.5643   1.1535
 0M6  H5   H  HCR6  0   0.268   5.0591  -1.0260   1.7178
 0M6  H6   H  HNH1  0   0.409   2.8172   0.1121   1.8208
 0M6  H7   H  HNH1  0   0.401   0.7215  -0.1080   1.6729
 0M6  H8   H  HCH1  0   0.276  -0.5210  -0.0729  -0.9564
 0M6  H9   H  HCH2  0   0.239   0.3444  -2.4040  -0.5458
 0M6  H10  H  HCH2  0   0.234  -0.6567  -2.4980   0.8943
 0M6  H11  H  HCH1  0   0.229  -2.7018  -2.2296  -0.5653
 0M6  H12  H  HCH3  0   0.231  -2.4320  -2.5578  -3.0264
 0M6  H13  H  HCH3  0   0.219  -1.7008  -1.0442  -2.5284
 0M6  H14  H  HCH3  0   0.221  -0.6796  -2.4378  -2.8501
 0M6  H15  H  HCH3  0   0.226  -1.8991  -4.4682   0.1234
 0M6  H16  H  HCH3  0   0.228  -2.5885  -4.5230  -1.4980
 0M6  H17  H  HCH3  0   0.215  -0.8383  -4.5377  -1.2837
 0M6  H18  H  HNH1  0   0.401  -2.7516   0.2465  -0.7664
 0M6  H19  H  HCH1  0   0.261  -3.7118   1.2562   1.8201
 0M6  H20  H  HCH2  0   0.216  -4.2462  -1.0887   1.9257
 0M6  H21  H  HCH2  0   0.207  -5.7045  -0.1062   1.7827
 0M6  H22  H  HOH1  0   0.459  -5.5178  -1.9967   0.3014
 0M6  H23  H  HCH2  0   0.240  -4.9431   1.3131  -0.9733
 0M6  H24  H  HCH2  0   0.244  -5.6810   1.9754   0.4770
 0M6  H25  H  HCH2  0   0.193  -3.7284   3.4859   0.7980
 0M6  H26  H  HCH2  0   0.195  -2.9964   2.8606  -0.6767
 0M6  H27  H  HOH1  0   0.453  -4.2588   4.7464  -1.0924

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
 0M6  CD2  CG   single    1.527  0.020  1.527
 0M6  CG   CB   single    1.529  0.020  1.529
 0M6  CG   CD1  single    1.526  0.020  1.526
 0M6  CB   CA   single    1.537  0.020  1.537
 0M6  CAH  CAJ  aromatic  1.387  0.020  1.387
 0M6  CAH  CAI  aromatic  1.390  0.020  1.390
 0M6  CAJ  CAL  aromatic  1.389  0.020  1.389
 0M6  CAX  OAF  single    1.408  0.020  1.408
 0M6  CAX  CAZ  single    1.522  0.020  1.522
 0M6  O    C    double    1.224  0.020  1.224
 0M6  CA   C    single    1.524  0.020  1.524
 0M6  CA   N    single    1.444  0.020  1.444
 0M6  CAI  CAK  aromatic  1.386  0.020  1.386
 0M6  CAL  CAV  aromatic  1.391  0.020  1.391
 0M6  C    NAQ  single    1.337  0.020  1.337
 0M6  N    CAU  single    1.337  0.020  1.337
 0M6  NAQ  CAZ  single    1.454  0.020  1.454
 0M6  CAZ  CAN  single    1.525  0.020  1.525
 0M6  CAK  CAV  aromatic  1.392  0.020  1.392
 0M6  CAV  NAP  single    1.408  0.020  1.408
 0M6  CAU  NAP  single    1.353  0.020  1.353
 0M6  CAU  SAG  double    1.680  0.020  1.680
 0M6  CAN  CAM  single    1.518  0.020  1.518
 0M6  CAM  OAE  single    1.411  0.020  1.411
 0M6  CAK  H1   single    0.930  0.020  1.080
 0M6  CAI  H2   single    0.930  0.020  1.080
 0M6  CAH  H3   single    0.930  0.020  1.080
 0M6  CAJ  H4   single    0.930  0.020  1.080
 0M6  CAL  H5   single    0.930  0.020  1.080
 0M6  NAP  H6   single    0.860  0.020  1.020
 0M6  N    H7   single    0.860  0.020  1.020
 0M6  CA   H8   single    0.970  0.020  1.090
 0M6  CB   H9   single    0.970  0.020  1.090
 0M6  CB   H10  single    0.970  0.020  1.090
 0M6  CG   H11  single    0.970  0.020  1.090
 0M6  CD2  H12  single    0.970  0.020  1.090
 0M6  CD2  H13  single    0.970  0.020  1.090
 0M6  CD2  H14  single    0.970  0.020  1.090
 0M6  CD1  H15  single    0.970  0.020  1.090
 0M6  CD1  H16  single    0.970  0.020  1.090
 0M6  CD1  H17  single    0.970  0.020  1.090
 0M6  NAQ  H18  single    0.860  0.020  1.020
 0M6  CAZ  H19  single    0.970  0.020  1.090
 0M6  CAX  H20  single    0.970  0.020  1.090
 0M6  CAX  H21  single    0.970  0.020  1.090
 0M6  OAF  H22  single    0.850  0.020  0.980
 0M6  CAN  H23  single    0.970  0.020  1.090
 0M6  CAN  H24  single    0.970  0.020  1.090
 0M6  CAM  H25  single    0.970  0.020  1.090
 0M6  CAM  H26  single    0.970  0.020  1.090
 0M6  OAE  H27  single    0.850  0.020  0.980

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
 0M6  H1   CAK  CAV  120.04  3.000
 0M6  H1   CAK  CAI  120.18  3.000
 0M6  CAV  CAK  CAI  119.78  3.000
 0M6  H2   CAI  CAH  120.10  3.000
 0M6  H2   CAI  CAK  119.30  3.000
 0M6  CAH  CAI  CAK  120.59  3.000
 0M6  H3   CAH  CAJ  120.28  3.000
 0M6  H3   CAH  CAI  120.22  3.000
 0M6  CAJ  CAH  CAI  119.51  3.000
 0M6  H4   CAJ  CAL  119.48  3.000
 0M6  H4   CAJ  CAH  120.30  3.000
 0M6  CAL  CAJ  CAH  120.22  3.000
 0M6  H5   CAL  CAV  119.84  3.000
 0M6  H5   CAL  CAJ  120.02  3.000
 0M6  CAV  CAL  CAJ  120.14  3.000
 0M6  NAP  CAV  CAL  118.63  3.000
 0M6  NAP  CAV  CAK  121.54  3.000
 0M6  CAL  CAV  CAK  119.75  3.000
 0M6  H6   NAP  CAU  117.11  3.000
 0M6  H6   NAP  CAV  115.30  3.000
 0M6  CAU  NAP  CAV  126.88  3.000
 0M6  N    CAU  SAG  122.56  3.000
 0M6  SAG  CAU  NAP  123.29  3.000
 0M6  N    CAU  NAP  114.14  3.000
 0M6  H7   N    CA   115.62  3.000
 0M6  H7   N    CAU  119.49  3.000
 0M6  CA   N    CAU  124.63  3.000
 0M6  H8   CA   C    110.59  3.000
 0M6  H8   CA   CB   109.83  3.000
 0M6  C    CA   CB   110.58  3.000
 0M6  H8   CA   N    107.51  3.000
 0M6  C    CA   N    107.31  3.000
 0M6  CB   CA   N    110.94  3.000
 0M6  H10  CB   H9   106.78  3.000
 0M6  H10  CB   CG   109.84  3.000
 0M6  H9   CB   CG   108.50  3.000
 0M6  H10  CB   CA   108.31  3.000
 0M6  H9   CB   CA   106.77  3.000
 0M6  CG   CB   CA   116.21  3.000
 0M6  H11  CG   CD1  107.52  3.000
 0M6  H11  CG   CD2  108.38  3.000
 0M6  CD1  CG   CD2  110.20  3.000
 0M6  H11  CG   CB   109.49  3.000
 0M6  CD1  CG   CB   109.24  3.000
 0M6  CD2  CG   CB   111.90  3.000
 0M6  H14  CD2  H13  107.15  3.000
 0M6  H14  CD2  H12  107.89  3.000
 0M6  H13  CD2  H12  106.89  3.000
 0M6  H14  CD2  CG   110.81  3.000
 0M6  H13  CD2  CG   113.07  3.000
 0M6  H12  CD2  CG   110.78  3.000
 0M6  H17  CD1  H16  107.69  3.000
 0M6  H17  CD1  H15  107.68  3.000
 0M6  H16  CD1  H15  107.73  3.000
 0M6  H17  CD1  CG   111.03  3.000
 0M6  H16  CD1  CG   111.09  3.000
 0M6  H15  CD1  CG   111.45  3.000
 0M6  NAQ  C    O    123.82  3.000
 0M6  NAQ  C    CA   115.18  3.000
 0M6  O    C    CA   120.99  3.000
 0M6  H18  NAQ  CAZ  117.19  3.000
 0M6  H18  NAQ  C    118.38  3.000
 0M6  CAZ  NAQ  C    123.80  3.000
 0M6  H19  CAZ  CAN  108.61  3.000
 0M6  H19  CAZ  CAX  106.87  3.000
 0M6  CAN  CAZ  CAX  112.70  3.000
 0M6  H19  CAZ  NAQ  107.45  3.000
 0M6  CAN  CAZ  NAQ  109.83  3.000
 0M6  CAX  CAZ  NAQ  111.17  3.000
 0M6  H21  CAX  H20  106.99  3.000
 0M6  H21  CAX  OAF  111.90  3.000
 0M6  H20  CAX  OAF  111.61  3.000
 0M6  H21  CAX  CAZ  108.23  3.000
 0M6  H20  CAX  CAZ  108.89  3.000
 0M6  OAF  CAX  CAZ  109.12  3.000
 0M6  H22  OAF  CAX  108.33  3.000
 0M6  H24  CAN  H23  106.88  3.000
 0M6  H24  CAN  CAM  109.05  3.000
 0M6  H23  CAN  CAM  109.94  3.000
 0M6  H24  CAN  CAZ  107.94  3.000
 0M6  H23  CAN  CAZ  110.27  3.000
 0M6  CAM  CAN  CAZ  112.58  3.000
 0M6  H26  CAM  H25  106.65  3.000
 0M6  H26  CAM  OAE  111.25  3.000
 0M6  H25  CAM  OAE  111.51  3.000
 0M6  H26  CAM  CAN  109.97  3.000
 0M6  H25  CAM  CAN  109.07  3.000
 0M6  OAE  CAM  CAN  108.36  3.000
 0M6  H27  OAE  CAM  108.09  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
 0M6  CONST_01  CAJ  CAH  CAI  CAK     0.00   0.0  0
 0M6  CONST_02  CAJ  CAL  CAV  CAK     0.00   0.0  0
 0M6  CONST_03  CAL  CAJ  CAH  CAI     0.00   0.0  0
 0M6  CONST_04  CAL  CAV  CAK  CAI     0.00   0.0  0
 0M6  CONST_05  CAV  CAL  CAJ  CAH     0.00   0.0  0
 0M6  CONST_06  CAV  CAK  CAI  CAH     0.00   0.0  0
 0M6  CONST_07  NAP  CAV  CAK  CAI   180.00   0.0  0
 0M6  CONST_08  NAP  CAV  CAL  CAJ   180.00   0.0  0
 0M6  CONST_09  H3   CAH  CAI  CAK   180.00   0.0  0
 0M6  CONST_10  H5   CAL  CAV  CAK   180.00   0.0  0
 0M6  CONST_11  H4   CAJ  CAH  CAI   180.00   0.0  0
 0M6  CONST_12  H1   CAK  CAI  CAH   180.00   0.0  0
 0M6  CONST_13  H2   CAI  CAH  CAJ   180.00   0.0  0
 0M6  CONST_17  N    CAU  NAP  CAV   180.00   0.0  0
 0M6  CONST_18  SAG  CAU  NAP  CAV     0.00   0.0  0
 0M6  CONST_19  CAZ  NAQ  C    CA    180.00   0.0  0
 0M6  CONST_20  CAZ  NAQ  C    O       0.00   0.0  0
 0M6  CONST_21  CA   N    CAU  NAP   180.00   0.0  0
 0M6  CONST_22  CA   N    CAU  SAG     0.00   0.0  0
 0M6  CONST_23  H18  NAQ  C    CA      0.00   0.0  0
 0M6  CONST_24  H7   N    CAU  NAP     0.00   0.0  0
 0M6  Var_01    CD2  CG   CB   CA     62.47  30.0  2
 0M6  Var_02    OAE  CAM  CAN  CAZ  -177.28  30.0  3
 0M6  Var_03    H12  CD2  CG   CB    176.89  30.0  3
 0M6  Var_04    H15  CD1  CG   CB     59.29  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
 0M6  chir_01  CA   CB   C    N    negativ
 0M6  chir_02  CAZ  NAQ  CAX  CAN  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
 0M6  plan-1  CAK  0.020
 0M6  plan-1  CAI  0.020
 0M6  plan-1  CAH  0.020
 0M6  plan-1  CAJ  0.020
 0M6  plan-1  CAL  0.020
 0M6  plan-1  CAV  0.020
 0M6  plan-1  NAP  0.020
 0M6  plan-1  H1   0.020
 0M6  plan-1  H2   0.020
 0M6  plan-1  H3   0.020
 0M6  plan-1  H4   0.020
 0M6  plan-1  H5   0.020
 0M6  plan-2  CA   0.020
 0M6  plan-2  C    0.020
 0M6  plan-2  O    0.020
 0M6  plan-2  NAQ  0.020
 0M6  plan-2  CAZ  0.020
 0M6  plan-2  H18  0.020
 0M6  plan-3  CAV  0.020
 0M6  plan-3  NAP  0.020
 0M6  plan-3  CAU  0.020
 0M6  plan-3  SAG  0.020
 0M6  plan-3  N    0.020
 0M6  plan-3  CA   0.020
 0M6  plan-3  H6   0.020
 0M6  plan-3  H7   0.020

