# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 06:21:59 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 5-[(4-bromanylnaphthalen-1-yl)sulfonylamino]pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCN[S](=O)(=O)c1ccc(Br)c2ccccc12
#
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
 8K0  8K0  '5-[(4-bromanylnaphthalen-1-yl)sulfonylamino]pentanoic acid'  ligand  37  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8K0
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
 8K0  OAA   O   O      0  -0.609   5.9122  -2.8563  -0.5212
 8K0  CAQ   C   C      0   0.412   6.3261  -2.1336   0.4069
 8K0  OAD   O   OC    -1  -0.633   7.3370  -2.3425   1.1102
 8K0  CAO   C   CH2    0  -0.583   5.5327  -0.8558   0.7348
 8K0  CAM   C   CH2    0  -0.410   4.3013  -0.6009  -0.1178
 8K0  CAL   C   CH2    0  -0.449   3.5912   0.6915   0.2690
 8K0  CAN   C   CH2    0  -0.265   2.3404   0.9178  -0.5623
 8K0  NAP   N   NC1    0  -0.736   1.6979   2.1699  -0.1561
 8K0  SAV   S   S      0   1.373   0.3213   2.6376  -0.9167
 8K0  OAB   O   OS     0  -0.653  -0.1448   3.8437  -0.2523
 8K0  OAC   O   OS     0  -0.644   0.6144   2.6795  -2.3386
 8K0  CAS   C   CR6    0  -0.271  -0.8662   1.3288  -0.6670
 8K0  CAU   C   CR66   0   0.199  -1.3556   0.9888   0.6282
 8K0  CAK   C   CR16   0  -0.351  -1.0001   1.6867   1.8073
 8K0  CAG   C   CR16   0  -0.232  -1.4725   1.3003   3.0311
 8K0  CAF   C   CR16   0  -0.243  -2.3332   0.1976   3.1454
 8K0  CAJ   C   CR16   0  -0.313  -2.7138  -0.4916   2.0282
 8K0  CAT   C   CR66   0   0.193  -2.2444  -0.1235   0.7461
 8K0  CAR   C   CR6    0  -0.194  -2.6181  -0.8128  -0.4413
 8K0  BRAE  BR  BR     0  -0.007  -3.7989  -2.2801  -0.3681
 8K0  CAH   C   CR16   0  -0.229  -2.1439  -0.4480  -1.6678
 8K0  CAI   C   CR16   0  -0.251  -1.2502   0.6289  -1.7759
 8K0  H2    H   HCH2   0   0.220   5.2453  -0.8933   1.7920
 8K0  H3    H   HCH2   0   0.220   6.2156  -0.0018   0.6590
 8K0  H4    H   HCH2   0   0.211   4.5834  -0.5560  -1.1732
 8K0  H5    H   HCH2   0   0.211   3.6055  -1.4396  -0.0246
 8K0  H6    H   HCH2   0   0.224   3.3189   0.6562   1.3295
 8K0  H7    H   HCH2   0   0.232   4.2673   1.5426   0.1468
 8K0  H8    H   HCH2   0   0.256   2.6035   0.9917  -1.6175
 8K0  H9    H   HCH2   0   0.236   1.6634   0.0628  -0.4480
 8K0  H10   H   HNC1   0   0.411   1.6563   2.3075   0.8482
 8K0  H11   H   HCR6   0   0.260  -0.3729   2.5633   1.7633
 8K0  H12   H   HCR6   0   0.275  -1.1847   1.8547   3.9141
 8K0  H13   H   HCR6   0   0.274  -2.7016  -0.1032   4.1165
 8K0  H14   H   HCR6   0   0.268  -3.3847  -1.3310   2.1390
 8K0  H15   H   HCR6   0   0.296  -2.4331  -0.9778  -2.5645
 8K0  H16   H   HCR6   0   0.300  -0.8736   0.8859  -2.7552

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
 8K0  CAF  CAG   aromatic  1.403  0.020  1.403
 8K0  CAF  CAJ   aromatic  1.367  0.020  1.367
 8K0  CAG  CAK   aromatic  1.368  0.020  1.368
 8K0  CAJ  CAT   aromatic  1.414  0.020  1.414
 8K0  CAK  CAU   aromatic  1.415  0.020  1.415
 8K0  CAT  CAU   aromatic  1.429  0.020  1.429
 8K0  CAT  CAR   aromatic  1.423  0.020  1.423
 8K0  CAU  CAS   aromatic  1.426  0.020  1.426
 8K0  OAB  SAV   double    1.454  0.020  1.454
 8K0  CAR  BRAE  single    1.885  0.020  1.885
 8K0  CAR  CAH   aromatic  1.365  0.020  1.365
 8K0  CAS  SAV   single    1.785  0.020  1.785
 8K0  CAS  CAI   aromatic  1.366  0.020  1.366
 8K0  SAV  NAP   single    1.641  0.020  1.641
 8K0  SAV  OAC   double    1.452  0.020  1.452
 8K0  NAP  CAN   single    1.465  0.020  1.465
 8K0  CAN  CAL   single    1.519  0.020  1.519
 8K0  CAH  CAI   aromatic  1.404  0.020  1.404
 8K0  CAL  CAM   single    1.524  0.020  1.524
 8K0  CAM  CAO   single    1.519  0.020  1.519
 8K0  CAO  CAQ   single    1.539  0.020  1.539
 8K0  CAQ  OAA   deloc     1.247  0.020  1.247
 8K0  CAQ  OAD   deloc     1.249  0.020  1.249
 8K0  CAO  H2    single    0.970  0.020  1.090
 8K0  CAO  H3    single    0.970  0.020  1.090
 8K0  CAM  H4    single    0.970  0.020  1.090
 8K0  CAM  H5    single    0.970  0.020  1.090
 8K0  CAL  H6    single    0.970  0.020  1.090
 8K0  CAL  H7    single    0.970  0.020  1.090
 8K0  CAN  H8    single    0.970  0.020  1.090
 8K0  CAN  H9    single    0.970  0.020  1.090
 8K0  NAP  H10   single    0.890  0.020  1.040
 8K0  CAK  H11   single    0.930  0.020  1.080
 8K0  CAG  H12   single    0.930  0.020  1.080
 8K0  CAF  H13   single    0.930  0.020  1.080
 8K0  CAJ  H14   single    0.930  0.020  1.080
 8K0  CAH  H15   single    0.930  0.020  1.080
 8K0  CAI  H16   single    0.930  0.020  1.080

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
 8K0  CAO   CAQ  OAD   115.85  3.000
 8K0  OAD   CAQ  OAA   126.21  3.000
 8K0  CAO   CAQ  OAA   117.94  3.000
 8K0  H3    CAO  H2    104.88  3.000
 8K0  H3    CAO  CAM   109.60  3.000
 8K0  H2    CAO  CAM   109.53  3.000
 8K0  H3    CAO  CAQ   108.12  3.000
 8K0  H2    CAO  CAQ   108.19  3.000
 8K0  CAM   CAO  CAQ   115.94  3.000
 8K0  H5    CAM  H4    106.13  3.000
 8K0  H5    CAM  CAL   109.40  3.000
 8K0  H4    CAM  CAL   109.29  3.000
 8K0  H5    CAM  CAO   109.83  3.000
 8K0  H4    CAM  CAO   109.84  3.000
 8K0  CAL   CAM  CAO   112.17  3.000
 8K0  H7    CAL  H6    106.67  3.000
 8K0  H7    CAL  CAN   109.39  3.000
 8K0  H6    CAL  CAN   109.27  3.000
 8K0  H7    CAL  CAM   110.08  3.000
 8K0  H6    CAL  CAM   109.51  3.000
 8K0  CAN   CAL  CAM   111.78  3.000
 8K0  H9    CAN  H8    107.62  3.000
 8K0  H9    CAN  NAP   111.52  3.000
 8K0  H8    CAN  NAP   108.44  3.000
 8K0  H9    CAN  CAL   109.59  3.000
 8K0  H8    CAN  CAL   109.94  3.000
 8K0  NAP   CAN  CAL   109.69  3.000
 8K0  H10   NAP  SAV   112.70  3.000
 8K0  H10   NAP  CAN   114.10  3.000
 8K0  SAV   NAP  CAN   118.89  3.000
 8K0  CAS   SAV  OAC   107.00  3.000
 8K0  OAC   SAV  OAB   119.22  3.000
 8K0  CAS   SAV  OAB   109.34  3.000
 8K0  OAC   SAV  NAP   107.02  3.000
 8K0  CAS   SAV  NAP   106.52  3.000
 8K0  OAB   SAV  NAP   107.07  3.000
 8K0  CAI   CAS  CAU   121.24  3.000
 8K0  CAI   CAS  SAV   116.68  3.000
 8K0  CAU   CAS  SAV   122.03  3.000
 8K0  CAT   CAU  CAK   118.13  3.000
 8K0  CAT   CAU  CAS   118.30  3.000
 8K0  CAK   CAU  CAS   123.57  3.000
 8K0  H11   CAK  CAG   117.84  3.000
 8K0  H11   CAK  CAU   120.84  3.000
 8K0  CAG   CAK  CAU   121.29  3.000
 8K0  H12   CAG  CAF   119.96  3.000
 8K0  H12   CAG  CAK   119.59  3.000
 8K0  CAF   CAG  CAK   120.45  3.000
 8K0  H13   CAF  CAJ   119.93  3.000
 8K0  H13   CAF  CAG   120.04  3.000
 8K0  CAJ   CAF  CAG   120.03  3.000
 8K0  H14   CAJ  CAT   120.10  3.000
 8K0  H14   CAJ  CAF   118.74  3.000
 8K0  CAT   CAJ  CAF   121.16  3.000
 8K0  CAR   CAT  CAJ   122.91  3.000
 8K0  CAR   CAT  CAU   118.15  3.000
 8K0  CAJ   CAT  CAU   118.94  3.000
 8K0  CAH   CAR  BRAE  117.43  3.000
 8K0  CAH   CAR  CAT   121.96  3.000
 8K0  BRAE  CAR  CAT   120.61  3.000
 8K0  H15   CAH  CAI   118.85  3.000
 8K0  H15   CAH  CAR   121.44  3.000
 8K0  CAI   CAH  CAR   119.71  3.000
 8K0  H16   CAI  CAH   118.32  3.000
 8K0  H16   CAI  CAS   121.05  3.000
 8K0  CAH   CAI  CAS   120.63  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
 8K0  CONST_01  CAG   CAK  CAU  CAS    180.00   0.0  0
 8K0  CONST_02  CAJ   CAT  CAU  CAS    180.00   0.0  0
 8K0  CONST_03  CAR   CAT  CAU  CAS      0.00   0.0  0
 8K0  CONST_04  CAR   CAH  CAI  CAS      0.00   0.0  0
 8K0  CONST_05  CAF   CAG  CAK  CAU      0.00   0.0  0
 8K0  CONST_06  CAF   CAJ  CAT  CAU      0.00   0.0  0
 8K0  CONST_07  CAH   CAR  CAT  CAU      0.00   0.0  0
 8K0  CONST_08  CAH   CAI  CAS  CAU      0.00   0.0  0
 8K0  CONST_09  CAJ   CAF  CAG  CAK      0.00   0.0  0
 8K0  CONST_10  CAJ   CAT  CAU  CAK      0.00   0.0  0
 8K0  CONST_11  CAR   CAT  CAU  CAK    180.00   0.0  0
 8K0  CONST_12  CAI   CAS  CAU  CAK    180.00   0.0  0
 8K0  CONST_13  CAT   CAJ  CAF  CAG      0.00   0.0  0
 8K0  CONST_14  CAT   CAU  CAK  CAG      0.00   0.0  0
 8K0  CONST_15  CAR   CAT  CAJ  CAF    180.00   0.0  0
 8K0  CONST_16  CAH   CAR  CAT  CAJ    180.00   0.0  0
 8K0  CONST_17  CAI   CAS  CAU  CAT      0.00   0.0  0
 8K0  CONST_18  CAI   CAH  CAR  CAT      0.00   0.0  0
 8K0  CONST_19  CAK   CAU  CAS  SAV      0.00   0.0  0
 8K0  CONST_20  CAT   CAU  CAS  SAV    180.00   0.0  0
 8K0  CONST_21  CAH   CAI  CAS  SAV    180.00   0.0  0
 8K0  CONST_22  BRAE  CAR  CAT  CAU    180.00   0.0  0
 8K0  CONST_23  BRAE  CAR  CAT  CAJ      0.00   0.0  0
 8K0  CONST_24  CAI   CAH  CAR  BRAE   180.00   0.0  0
 8K0  CONST_25  H11   CAK  CAU  CAS      0.00   0.0  0
 8K0  CONST_26  H15   CAH  CAI  CAS    180.00   0.0  0
 8K0  CONST_27  H12   CAG  CAK  CAU    180.00   0.0  0
 8K0  CONST_28  H14   CAJ  CAT  CAU    180.00   0.0  0
 8K0  CONST_29  H16   CAI  CAS  CAU    180.00   0.0  0
 8K0  CONST_30  H13   CAF  CAG  CAK    180.00   0.0  0
 8K0  Var_01    CAU   CAS  SAV  NAP     64.34  30.0  3
 8K0  Var_02    CAS   SAV  NAP  CAN     58.90  30.0  1
 8K0  Var_03    CAM   CAO  CAQ  OAA      0.17  30.0  3
 8K0  Var_04    CAL   CAM  CAO  CAQ   -179.37  30.0  1
 8K0  Var_05    CAN   CAL  CAM  CAO   -178.41  30.0  2
 8K0  Var_06    NAP   CAN  CAL  CAM   -179.86  30.0  1
 8K0  Var_07    SAV   NAP  CAN  CAL    179.84  30.0  2

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
 8K0  plan-1  SAV   0.020
 8K0  plan-1  CAS   0.020
 8K0  plan-1  CAU   0.020
 8K0  plan-1  CAK   0.020
 8K0  plan-1  CAG   0.020
 8K0  plan-1  CAF   0.020
 8K0  plan-1  CAJ   0.020
 8K0  plan-1  CAT   0.020
 8K0  plan-1  CAR   0.020
 8K0  plan-1  BRAE  0.020
 8K0  plan-1  CAH   0.020
 8K0  plan-1  CAI   0.020
 8K0  plan-1  H11   0.020
 8K0  plan-1  H12   0.020
 8K0  plan-1  H13   0.020
 8K0  plan-1  H14   0.020
 8K0  plan-1  H15   0.020
 8K0  plan-1  H16   0.020
 8K0  plan-2  OAA   0.020
 8K0  plan-2  CAQ   0.020
 8K0  plan-2  OAD   0.020
 8K0  plan-2  CAO   0.020

