# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 03:28:03 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CCCCCCC(=O)NO
#
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
 S17  S17  'methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate'  ligand  51  26  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S17
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
 S17  CD1   C   CR16  0  -0.301  -7.8045   -4.9678  34.4538
 S17  CE1   C   CR16  0  -0.212  -7.6753   -3.7128  35.0317
 S17  CZ    C   CR6   0  -0.124  -7.3719   -3.6228  36.3815
 S17  BR1   BR  BR    0  -0.050  -7.1931   -1.9214  37.1842
 S17  CE2   C   CR16  0  -0.211  -7.2079   -4.7626  37.1543
 S17  CD2   C   CR16  0  -0.301  -7.3408   -6.0071  36.5560
 S17  CG    C   CR6   0   0.123  -7.6347   -6.1313  35.2000
 S17  CB    C   CH2   0  -0.526  -7.7230   -7.4824  34.5528
 S17  CA    C   CH1   0  -0.201  -6.3415   -8.0162  34.1102
 S17  C     C   C     0   0.600  -5.6960   -7.0866  33.0994
 S17  O     O   O     0  -0.434  -4.6599   -6.4993  33.2773
 S17  OAT   O   O2    0  -0.448  -6.4288   -6.9890  32.0066
 S17  CAA   C   CH3   0  -0.427  -5.9730   -6.1039  30.9797
 S17  N     N   NH1   0  -0.642  -5.4399   -8.1930  35.2151
 S17  CAV   C   C     0   0.572  -5.4209   -9.3029  35.9775
 S17  OAC   O   O     0  -0.498  -6.1546  -10.2584  35.7666
 S17  CAP   C   CH2   0  -0.578  -4.4369   -9.2762  37.1237
 S17  CAN   C   CH2   0  -0.438  -3.6041  -10.5528  37.2028
 S17  CAL   C   CH2   0  -0.446  -2.5926  -10.5301  38.3459
 S17  CAK   C   CH2   0  -0.449  -3.1993  -10.3364  39.7356
 S17  CAM   C   CH2   0  -0.437  -4.2753  -11.3473  40.1193
 S17  CAO   C   CH2   0  -0.583  -3.7579  -12.7836  40.1476
 S17  CAU   C   C     0   0.532  -4.8072  -13.7503  40.6445
 S17  OAB   O   O     0  -0.482  -5.4321  -13.5833  41.6781
 S17  NAR   N   NH1   0  -0.376  -4.9614  -14.8309  39.8557
 S17  OAE   O   OH1   0  -0.545  -5.9699  -15.7141  40.0955
 S17  HD1   H   HCR6  0   0.264  -8.0546   -5.0312  33.4017
 S17  HE1   H   HCR6  0   0.280  -7.8161   -2.8258  34.4288
 S17  HE2   H   HCR6  0   0.280  -6.9851   -4.6949  38.2107
 S17  HD2   H   HCR6  0   0.261  -7.2253   -6.8935  37.1671
 S17  HBC1  H   HCH2  0   0.278  -8.1443   -8.2111  35.2468
 S17  HBC2  H   HCH2  0   0.275  -8.3872   -7.4539  33.6886
 S17  HA    H   HCH1  0   0.309  -6.5002   -8.9834  33.6252
 S17  H     H   HNH1  0   0.403  -4.8018   -7.4431  35.4304
 S17  HAA1  H   HCH3  0   0.258  -6.7278   -6.1400  30.2008
 S17  HAA2  H   HCH3  0   0.242  -5.8814   -5.0834  31.3498
 S17  HAA3  H   HCH3  0   0.247  -5.0154   -6.4289  30.5749
 S17  HAP1  H   HCH2  0   0.251  -3.7806   -8.4051  37.0544
 S17  HAP2  H   HCH2  0   0.267  -5.0199   -9.1498  38.0417
 S17  HAN1  H   HCH2  0   0.228  -4.2675  -11.4150  37.3002
 S17  HAN2  H   HCH2  0   0.240  -3.0659  -10.6885  36.2609
 S17  HAL1  H   HCH2  0   0.230  -2.0152  -11.4587  38.3187
 S17  HAL2  H   HCH2  0   0.230  -1.8694   -9.7286  38.1693
 S17  HAK1  H   HCH2  0   0.231  -2.3939  -10.3741  40.4753
 S17  HAK2  H   HCH2  0   0.231  -3.6241   -9.3315  39.8130
 S17  HAM1  H   HCH2  0   0.241  -4.6656  -11.0892  41.1053
 S17  HAM2  H   HCH2  0   0.228  -5.1216  -11.2797  39.4286
 S17  HAO1  H   HCH2  0   0.250  -3.3903  -13.0794  39.1629
 S17  HAO2  H   HCH2  0   0.267  -2.9032  -12.8491  40.8281
 S17  HAR   H   HNH1  0   0.413  -4.5628  -14.8854  38.9297
 S17  HAE   H   HOH1  0   0.477  -5.5769  -16.4433  40.5918

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
 S17  CD1  CE1   aromatic  1.388  0.020  1.388
 S17  CD1  CG    aromatic  1.393  0.020  1.393
 S17  CE1  CZ    aromatic  1.386  0.020  1.386
 S17  CZ   BR1   single    1.890  0.020  1.890
 S17  CZ   CE2   aromatic  1.387  0.020  1.387
 S17  CE2  CD2   aromatic  1.387  0.020  1.387
 S17  CD2  CG    aromatic  1.393  0.020  1.393
 S17  CG   CB    single    1.501  0.020  1.501
 S17  CB   CA    single    1.546  0.020  1.546
 S17  CA   C     single    1.517  0.020  1.517
 S17  CA   N     single    1.437  0.020  1.437
 S17  C    O     double    1.204  0.020  1.204
 S17  C    OAT   single    1.319  0.020  1.319
 S17  OAT  CAA   single    1.430  0.020  1.430
 S17  N    CAV   single    1.347  0.020  1.347
 S17  CAV  OAC   double    1.223  0.020  1.223
 S17  CAV  CAP   single    1.511  0.020  1.511
 S17  CAP  CAN   single    1.526  0.020  1.526
 S17  CAN  CAL   single    1.526  0.020  1.526
 S17  CAL  CAK   single    1.529  0.020  1.529
 S17  CAK  CAM   single    1.525  0.020  1.525
 S17  CAM  CAO   single    1.527  0.020  1.527
 S17  CAO  CAU   single    1.511  0.020  1.511
 S17  CAU  OAB   double    1.219  0.020  1.219
 S17  CAU  NAR   single    1.347  0.020  1.347
 S17  NAR  OAE   single    1.362  0.020  1.362
 S17  CD1  HD1   single    0.930  0.020  1.080
 S17  CE1  HE1   single    0.930  0.020  1.080
 S17  CE2  HE2   single    0.930  0.020  1.080
 S17  CD2  HD2   single    0.930  0.020  1.080
 S17  CB   HBC1  single    0.970  0.020  1.090
 S17  CB   HBC2  single    0.970  0.020  1.090
 S17  CA   HA    single    0.970  0.020  1.090
 S17  N    H     single    0.860  0.020  1.020
 S17  CAA  HAA1  single    0.970  0.020  1.090
 S17  CAA  HAA2  single    0.970  0.020  1.090
 S17  CAA  HAA3  single    0.970  0.020  1.090
 S17  CAP  HAP1  single    0.970  0.020  1.090
 S17  CAP  HAP2  single    0.970  0.020  1.090
 S17  CAN  HAN1  single    0.970  0.020  1.090
 S17  CAN  HAN2  single    0.970  0.020  1.090
 S17  CAL  HAL1  single    0.970  0.020  1.090
 S17  CAL  HAL2  single    0.970  0.020  1.090
 S17  CAK  HAK1  single    0.970  0.020  1.090
 S17  CAK  HAK2  single    0.970  0.020  1.090
 S17  CAM  HAM1  single    0.970  0.020  1.090
 S17  CAM  HAM2  single    0.970  0.020  1.090
 S17  CAO  HAO1  single    0.970  0.020  1.090
 S17  CAO  HAO2  single    0.970  0.020  1.090
 S17  NAR  HAR   single    0.860  0.020  1.020
 S17  OAE  HAE   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
 S17  HD1   CD1  CG    119.98  3.000
 S17  HD1   CD1  CE1   118.62  3.000
 S17  CG    CD1  CE1   121.40  3.000
 S17  HE1   CE1  CZ    121.19  3.000
 S17  HE1   CE1  CD1   119.82  3.000
 S17  CZ    CE1  CD1   118.99  3.000
 S17  CE2   CZ   BR1   119.48  3.000
 S17  CE2   CZ   CE1   121.00  3.000
 S17  BR1   CZ   CE1   119.52  3.000
 S17  HE2   CE2  CD2   119.81  3.000
 S17  HE2   CE2  CZ    121.14  3.000
 S17  CD2   CE2  CZ    119.05  3.000
 S17  HD2   CD2  CG    119.93  3.000
 S17  HD2   CD2  CE2   118.73  3.000
 S17  CG    CD2  CE2   121.33  3.000
 S17  CB    CG   CD2   120.83  3.000
 S17  CB    CG   CD1   120.93  3.000
 S17  CD2   CG   CD1   118.22  3.000
 S17  HBC2  CB   HBC1  106.65  3.000
 S17  HBC2  CB   CA    109.06  3.000
 S17  HBC1  CB   CA    107.26  3.000
 S17  HBC2  CB   CG    110.74  3.000
 S17  HBC1  CB   CG    110.47  3.000
 S17  CA    CB   CG    112.45  3.000
 S17  HA    CA   N     108.86  3.000
 S17  HA    CA   C     107.95  3.000
 S17  N     CA   C     108.70  3.000
 S17  HA    CA   CB    107.62  3.000
 S17  N     CA   CB    112.52  3.000
 S17  C     CA   CB    111.06  3.000
 S17  OAT   C    O     124.35  3.000
 S17  OAT   C    CA    111.15  3.000
 S17  O     C    CA    124.50  3.000
 S17  CAA   OAT  C     117.61  3.000
 S17  HAA3  CAA  HAA2  109.38  3.000
 S17  HAA3  CAA  HAA1  109.56  3.000
 S17  HAA2  CAA  HAA1  109.49  3.000
 S17  HAA3  CAA  OAT   111.24  3.000
 S17  HAA2  CAA  OAT   111.26  3.000
 S17  HAA1  CAA  OAT   105.85  3.000
 S17  H     N    CAV   118.90  3.000
 S17  H     N    CA    118.03  3.000
 S17  CAV   N    CA    123.06  3.000
 S17  CAP   CAV  OAC   122.37  3.000
 S17  CAP   CAV  N     115.09  3.000
 S17  OAC   CAV  N     122.53  3.000
 S17  HAP2  CAP  HAP1  106.32  3.000
 S17  HAP2  CAP  CAN   110.10  3.000
 S17  HAP1  CAP  CAN   110.02  3.000
 S17  HAP2  CAP  CAV   106.93  3.000
 S17  HAP1  CAP  CAV   110.92  3.000
 S17  CAN   CAP  CAV   112.33  3.000
 S17  HAN2  CAN  HAN1  106.13  3.000
 S17  HAN2  CAN  CAL   108.72  3.000
 S17  HAN1  CAN  CAL   110.33  3.000
 S17  HAN2  CAN  CAP   109.13  3.000
 S17  HAN1  CAN  CAP   109.48  3.000
 S17  CAL   CAN  CAP   112.83  3.000
 S17  HAL2  CAL  HAL1  105.61  3.000
 S17  HAL2  CAL  CAK   108.44  3.000
 S17  HAL1  CAL  CAK   109.86  3.000
 S17  HAL2  CAL  CAN   109.15  3.000
 S17  HAL1  CAL  CAN   108.57  3.000
 S17  CAK   CAL  CAN   114.81  3.000
 S17  HAK2  CAK  HAK1  105.65  3.000
 S17  HAK2  CAK  CAM   108.49  3.000
 S17  HAK1  CAK  CAM   109.04  3.000
 S17  HAK2  CAK  CAL   109.57  3.000
 S17  HAK1  CAK  CAL   108.55  3.000
 S17  CAM   CAK  CAL   115.13  3.000
 S17  HAM2  CAM  HAM1  106.20  3.000
 S17  HAM2  CAM  CAO   109.38  3.000
 S17  HAM1  CAM  CAO   109.08  3.000
 S17  HAM2  CAM  CAK   110.22  3.000
 S17  HAM1  CAM  CAK   108.83  3.000
 S17  CAO   CAM  CAK   112.90  3.000
 S17  HAO2  CAO  HAO1  106.35  3.000
 S17  HAO2  CAO  CAU   107.43  3.000
 S17  HAO1  CAO  CAU   110.92  3.000
 S17  HAO2  CAO  CAM   109.42  3.000
 S17  HAO1  CAO  CAM   110.62  3.000
 S17  CAU   CAO  CAM   111.88  3.000
 S17  NAR   CAU  OAB   123.21  3.000
 S17  NAR   CAU  CAO   113.60  3.000
 S17  OAB   CAU  CAO   123.17  3.000
 S17  HAR   NAR  OAE   114.77  3.000
 S17  HAR   NAR  CAU   122.37  3.000
 S17  OAE   NAR  CAU   120.13  3.000
 S17  HAE   OAE  NAR   106.19  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
 S17  CONST_01  CE2   CZ   CE1  CD1     0.00   0.0  0
 S17  CONST_02  CE2   CD2  CG   CD1     0.00   0.0  0
 S17  CONST_03  CD2   CG   CD1  CE1     0.00   0.0  0
 S17  CONST_04  CD2   CE2  CZ   CE1     0.00   0.0  0
 S17  CONST_05  CG    CD1  CE1  CZ      0.00   0.0  0
 S17  CONST_06  CG    CD2  CE2  CZ      0.00   0.0  0
 S17  CONST_07  BR1   CZ   CE1  CD1   180.00   0.0  0
 S17  CONST_08  CB    CG   CD1  CE1   180.00   0.0  0
 S17  CONST_09  CD2   CE2  CZ   BR1   180.00   0.0  0
 S17  CONST_10  CB    CG   CD2  CE2   180.00   0.0  0
 S17  CONST_11  HD2   CD2  CG   CD1   180.00   0.0  0
 S17  CONST_12  HE2   CE2  CZ   CE1   180.00   0.0  0
 S17  CONST_13  HD1   CD1  CE1  CZ    180.00   0.0  0
 S17  CONST_14  HE1   CE1  CZ   CE2   180.00   0.0  0
 S17  CONST_15  OAC   CAV  N    CA      0.00   0.0  0
 S17  CONST_16  CAP   CAV  N    CA    180.00   0.0  0
 S17  CONST_17  OAE   NAR  CAU  CAO   180.00   0.0  0
 S17  CONST_18  OAE   NAR  CAU  OAB     0.00   0.0  0
 S17  CONST_19  H     N    CAV  OAC   180.00   0.0  0
 S17  CONST_20  HAR   NAR  CAU  CAO     0.00   0.0  0
 S17  Var_01    CA    CB   CG   CD1    93.46  30.0  2
 S17  Var_02    CAN   CAP  CAV  N    -132.44  30.0  3
 S17  Var_03    CAL   CAN  CAP  CAV   179.23  30.0  3
 S17  Var_04    CAK   CAL  CAN  CAP    58.41  30.0  3
 S17  Var_05    CAM   CAK  CAL  CAN    55.37  30.0  3
 S17  Var_06    CAO   CAM  CAK  CAL    61.18  30.0  3
 S17  Var_07    CAU   CAO  CAM  CAK   175.08  30.0  3
 S17  Var_08    OAB   CAU  CAO  CAM   -50.82  30.0  3
 S17  Var_09    HAA1  CAA  OAT  C    -177.73  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
 S17  chir_01  CA  CB  C  N  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
 S17  plan-1  CD1  0.020
 S17  plan-1  CE1  0.020
 S17  plan-1  CZ   0.020
 S17  plan-1  BR1  0.020
 S17  plan-1  CE2  0.020
 S17  plan-1  CD2  0.020
 S17  plan-1  CG   0.020
 S17  plan-1  CB   0.020
 S17  plan-1  HD1  0.020
 S17  plan-1  HE1  0.020
 S17  plan-1  HE2  0.020
 S17  plan-1  HD2  0.020
 S17  plan-2  CA   0.020
 S17  plan-2  N    0.020
 S17  plan-2  CAV  0.020
 S17  plan-2  OAC  0.020
 S17  plan-2  CAP  0.020
 S17  plan-2  H    0.020
 S17  plan-3  CAO  0.020
 S17  plan-3  CAU  0.020
 S17  plan-3  OAB  0.020
 S17  plan-3  NAR  0.020
 S17  plan-3  OAE  0.020
 S17  plan-3  HAR  0.020
 S17  plan-4  CA   0.020
 S17  plan-4  C    0.020
 S17  plan-4  O    0.020
 S17  plan-4  OAT  0.020

