# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 00:16:02 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: (3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(C)=O)n2cc(CCCO)nn2)C(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
 1SL  1SL  '(3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid'  ligand  58  28  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1SL
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
 1SL  CAA  C  CH3   0  -0.671   5.0379   0.8775   2.1328
 1SL  CAK  C  CH2   0  -0.430   5.3214  -0.3909   1.3429
 1SL  CAX  C  CH1   0   0.046   4.4501  -0.5775   0.1061
 1SL  CAL  C  CH2   0  -0.413   4.8283  -1.8589  -0.6323
 1SL  CAB  C  CH3   0  -0.675   4.1328  -2.0714  -1.9689
 1SL  OAS  O  O2    0  -0.500   3.0841  -0.6115   0.5071
 1SL  CAZ  C  CH1   0   0.086   2.1890   0.1607  -0.2404
 1SL  CBA  C  CH1   0  -0.117   0.7901  -0.4419  -0.0806
 1SL  NAR  N  NH1   0  -0.632   0.7509  -1.8474  -0.3684
 1SL  CAT  C  C     0   0.531   0.7545  -2.8130   0.5744
 1SL  CAC  C  CH3   0  -0.786   0.8734  -4.2177   0.0391
 1SL  OAD  O  O     0  -0.494   0.6706  -2.5812   1.7698
 1SL  CAO  C  CH2   0  -0.516   2.1772   1.6183   0.2164
 1SL  CAV  C  C     0  -0.069   1.0314   2.3830  -0.3798
 1SL  CAU  C  C     0   0.532   1.0303   3.8721  -0.3451
 1SL  OAG  O  OH1   0  -0.588   2.0545   4.3562   0.3408
 1SL  OAE  O  O     0  -0.435   0.1925   4.5688  -0.8656
 1SL  CAH  C  C1    0  -0.196  -0.0253   1.7851  -0.9278
 1SL  CAY  C  CH1   0  -0.140  -0.1690   0.2988  -1.0160
 1SL  NBB  N  NR5   0  -0.265  -1.5399  -0.0962  -0.7638
 1SL  CAI  C  CR15  0  -0.098  -2.3127   0.1910   0.3007
 1SL  NAQ  N  N     0  -0.093  -2.1765  -0.8867  -1.6090
 1SL  NAP  N  N     0  -0.320  -3.3476  -1.1173  -1.1279
 1SL  CAW  C  CR5   0   0.173  -3.4859  -0.4739   0.0550
 1SL  CAN  C  CH2   0  -0.514  -4.7442  -0.5045   0.8495
 1SL  CAM  C  CH2   0  -0.455  -5.8613   0.3160   0.2034
 1SL  CAJ  C  CH2   0  -0.142  -7.1310   0.2709   1.0298
 1SL  OAF  O  OH1   0  -0.674  -8.1222   1.0440   0.3886
 1SL  H1   H  HCH3  0   0.224   4.0409   0.8638   2.5716
 1SL  H2   H  HCH3  0   0.233   5.7532   0.9919   2.9477
 1SL  H3   H  HCH3  0   0.215   5.1126   1.7672   1.5036
 1SL  H4   H  HCH2  0   0.222   6.3635  -0.3894   1.0128
 1SL  H5   H  HCH2  0   0.218   5.2104  -1.2651   1.9923
 1SL  H6   H  HCH1  0   0.205   4.6151   0.2763  -0.5676
 1SL  H7   H  HCH2  0   0.217   5.9089  -1.8360  -0.7986
 1SL  H8   H  HCH2  0   0.218   4.6399  -2.7123   0.0269
 1SL  H9   H  HCH3  0   0.211   3.0594  -2.2168  -1.8555
 1SL  H10  H  HCH3  0   0.220   4.2872  -1.2248  -2.6402
 1SL  H11  H  HCH3  0   0.235   4.5235  -2.9595  -2.4668
 1SL  H12  H  HCH1  0   0.223   2.4506   0.1334  -1.3091
 1SL  H13  H  HCH1  0   0.281   0.4652  -0.3029   0.9541
 1SL  H14  H  HNH1  0   0.402   0.8506  -2.1275  -1.3314
 1SL  H15  H  HCH3  0   0.269   1.8567  -4.6133   0.2982
 1SL  H16  H  HCH3  0   0.267   0.1300  -4.8572   0.5125
 1SL  H17  H  HCH3  0   0.250   0.7554  -4.2863  -1.0411
 1SL  H18  H  HCH2  0   0.268   2.1176   1.6579   1.3087
 1SL  H19  H  HCH2  0   0.266   3.1254   2.0864  -0.0574
 1SL  H21  H  HOH1  0   0.488   2.0203   5.3246   0.3503
 1SL  H22  H  H     0   0.293  -0.8290   2.3711  -1.3581
 1SL  H24  H  HCH1  0   0.318   0.0271  -0.0053  -2.0506
 1SL  H25  H  HCR5  0   0.315  -1.9919   0.8180   1.1161
 1SL  H26  H  HCH2  0   0.249  -5.0740  -1.5404   0.9676
 1SL  H27  H  HCH2  0   0.249  -4.5410  -0.1262   1.8536
 1SL  H28  H  HCH2  0   0.231  -5.5320   1.3528   0.0910
 1SL  H29  H  HCH2  0   0.232  -6.0618  -0.0682  -0.8004
 1SL  H30  H  HCH2  0   0.191  -7.4502  -0.7737   1.1459
 1SL  H31  H  HCH2  0   0.190  -6.9184   0.6484   2.0394
 1SL  H32  H  HOH1  0   0.453  -8.9229   1.0041   0.9189

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
 1SL  CAC  CAT  single    1.508  0.020  1.508
 1SL  CAB  CAL  single    1.522  0.020  1.522
 1SL  NAR  CAT  single    1.350  0.020  1.350
 1SL  NAR  CBA  single    1.435  0.020  1.435
 1SL  CAT  OAD  double    1.220  0.020  1.220
 1SL  CAL  CAX  single    1.527  0.020  1.527
 1SL  NAQ  NBB  aromatic  1.321  0.020  1.321
 1SL  NAQ  NAP  aromatic  1.287  0.020  1.287
 1SL  CAY  CBA  single    1.531  0.020  1.531
 1SL  CAY  NBB  single    1.449  0.020  1.449
 1SL  CAY  CAH  single    1.496  0.020  1.496
 1SL  CAZ  OAS  single    1.399  0.020  1.399
 1SL  CAZ  CBA  single    1.531  0.020  1.531
 1SL  CAZ  CAO  single    1.528  0.020  1.528
 1SL  OAS  CAX  single    1.424  0.020  1.424
 1SL  NBB  CAI  aromatic  1.346  0.020  1.346
 1SL  CAX  CAK  single    1.524  0.020  1.524
 1SL  NAP  CAW  aromatic  1.354  0.020  1.354
 1SL  CAH  CAV  double    1.332  0.020  1.332
 1SL  CAO  CAV  single    1.501  0.020  1.501
 1SL  CAV  CAU  single    1.489  0.020  1.489
 1SL  CAI  CAW  aromatic  1.371  0.020  1.371
 1SL  CAW  CAN  single    1.488  0.020  1.488
 1SL  CAK  CAA  single    1.521  0.020  1.521
 1SL  CAU  OAE  double    1.208  0.020  1.208
 1SL  CAU  OAG  single    1.324  0.020  1.324
 1SL  CAN  CAM  single    1.529  0.020  1.529
 1SL  CAM  CAJ  single    1.516  0.020  1.516
 1SL  CAJ  OAF  single    1.411  0.020  1.411
 1SL  CAA  H1   single    0.970  0.020  1.090
 1SL  CAA  H2   single    0.970  0.020  1.090
 1SL  CAA  H3   single    0.970  0.020  1.090
 1SL  CAK  H4   single    0.970  0.020  1.090
 1SL  CAK  H5   single    0.970  0.020  1.090
 1SL  CAX  H6   single    0.970  0.020  1.090
 1SL  CAL  H7   single    0.970  0.020  1.090
 1SL  CAL  H8   single    0.970  0.020  1.090
 1SL  CAB  H9   single    0.970  0.020  1.090
 1SL  CAB  H10  single    0.970  0.020  1.090
 1SL  CAB  H11  single    0.970  0.020  1.090
 1SL  CAZ  H12  single    0.970  0.020  1.090
 1SL  CBA  H13  single    0.970  0.020  1.090
 1SL  NAR  H14  single    0.860  0.020  1.020
 1SL  CAC  H15  single    0.970  0.020  1.090
 1SL  CAC  H16  single    0.970  0.020  1.090
 1SL  CAC  H17  single    0.970  0.020  1.090
 1SL  CAO  H18  single    0.970  0.020  1.090
 1SL  CAO  H19  single    0.970  0.020  1.090
 1SL  OAG  H21  single    0.850  0.020  0.980
 1SL  CAH  H22  single    0.930  0.020  1.080
 1SL  CAY  H24  single    0.970  0.020  1.090
 1SL  CAI  H25  single    0.930  0.020  1.080
 1SL  CAN  H26  single    0.970  0.020  1.090
 1SL  CAN  H27  single    0.970  0.020  1.090
 1SL  CAM  H28  single    0.970  0.020  1.090
 1SL  CAM  H29  single    0.970  0.020  1.090
 1SL  CAJ  H30  single    0.970  0.020  1.090
 1SL  CAJ  H31  single    0.970  0.020  1.090
 1SL  OAF  H32  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
 1SL  H3   CAA  H2   107.47  3.000
 1SL  H3   CAA  H1   107.75  3.000
 1SL  H2   CAA  H1   107.50  3.000
 1SL  H3   CAA  CAK  111.56  3.000
 1SL  H2   CAA  CAK  110.70  3.000
 1SL  H1   CAA  CAK  111.67  3.000
 1SL  H5   CAK  H4   106.07  3.000
 1SL  H5   CAK  CAX  109.00  3.000
 1SL  H4   CAK  CAX  107.46  3.000
 1SL  H5   CAK  CAA  109.82  3.000
 1SL  H4   CAK  CAA  109.48  3.000
 1SL  CAX  CAK  CAA  114.64  3.000
 1SL  H6   CAX  OAS  109.56  3.000
 1SL  H6   CAX  CAL  108.55  3.000
 1SL  OAS  CAX  CAL  110.72  3.000
 1SL  H6   CAX  CAK  108.43  3.000
 1SL  OAS  CAX  CAK  108.83  3.000
 1SL  CAL  CAX  CAK  110.71  3.000
 1SL  H8   CAL  H7   106.14  3.000
 1SL  H8   CAL  CAB  109.96  3.000
 1SL  H7   CAL  CAB  108.72  3.000
 1SL  H8   CAL  CAX  108.69  3.000
 1SL  H7   CAL  CAX  107.51  3.000
 1SL  CAB  CAL  CAX  115.40  3.000
 1SL  H11  CAB  H10  107.47  3.000
 1SL  H11  CAB  H9   106.97  3.000
 1SL  H10  CAB  H9   107.88  3.000
 1SL  H11  CAB  CAL  110.55  3.000
 1SL  H10  CAB  CAL  111.55  3.000
 1SL  H9   CAB  CAL  112.19  3.000
 1SL  CAZ  OAS  CAX  116.76  3.000
 1SL  H12  CAZ  CAO  108.42  3.000
 1SL  H12  CAZ  CBA  107.98  3.000
 1SL  CAO  CAZ  CBA  109.71  3.000
 1SL  H12  CAZ  OAS  110.67  3.000
 1SL  CAO  CAZ  OAS  111.84  3.000
 1SL  CBA  CAZ  OAS  108.15  3.000
 1SL  H13  CBA  CAY  109.30  3.000
 1SL  H13  CBA  NAR  107.83  3.000
 1SL  CAY  CBA  NAR  109.52  3.000
 1SL  H13  CBA  CAZ  108.67  3.000
 1SL  CAY  CBA  CAZ  108.55  3.000
 1SL  NAR  CBA  CAZ  112.92  3.000
 1SL  H14  NAR  CAT  117.93  3.000
 1SL  H14  NAR  CBA  117.46  3.000
 1SL  CAT  NAR  CBA  124.09  3.000
 1SL  OAD  CAT  CAC  122.01  3.000
 1SL  OAD  CAT  NAR  123.24  3.000
 1SL  CAC  CAT  NAR  114.75  3.000
 1SL  H17  CAC  H16  108.68  3.000
 1SL  H17  CAC  H15  108.09  3.000
 1SL  H16  CAC  H15  107.41  3.000
 1SL  H17  CAC  CAT  113.72  3.000
 1SL  H16  CAC  CAT  109.81  3.000
 1SL  H15  CAC  CAT  108.94  3.000
 1SL  H19  CAO  H18  106.38  3.000
 1SL  H19  CAO  CAV  110.16  3.000
 1SL  H18  CAO  CAV  109.66  3.000
 1SL  H19  CAO  CAZ  109.10  3.000
 1SL  H18  CAO  CAZ  109.47  3.000
 1SL  CAV  CAO  CAZ  111.91  3.000
 1SL  CAH  CAV  CAU  117.24  3.000
 1SL  CAU  CAV  CAO  120.04  3.000
 1SL  CAH  CAV  CAO  122.70  3.000
 1SL  OAE  CAU  OAG  123.29  3.000
 1SL  OAG  CAU  CAV  112.14  3.000
 1SL  OAE  CAU  CAV  124.56  3.000
 1SL  H21  OAG  CAU  110.06  3.000
 1SL  H22  CAH  CAY  116.27  3.000
 1SL  H22  CAH  CAV  120.59  3.000
 1SL  CAY  CAH  CAV  123.13  3.000
 1SL  H24  CAY  NBB  104.95  3.000
 1SL  H24  CAY  CAH  108.32  3.000
 1SL  NBB  CAY  CAH  110.58  3.000
 1SL  H24  CAY  CBA  109.29  3.000
 1SL  CAH  CAY  CBA  112.61  3.000
 1SL  NBB  CAY  CBA  110.76  3.000
 1SL  NAQ  NBB  CAI  110.91  3.000
 1SL  CAI  NBB  CAY  128.51  3.000
 1SL  NAQ  NBB  CAY  120.52  3.000
 1SL  H25  CAI  CAW  132.28  3.000
 1SL  H25  CAI  NBB  123.48  3.000
 1SL  CAW  CAI  NBB  104.25  3.000
 1SL  NAP  NAQ  NBB  107.86  3.000
 1SL  CAW  NAP  NAQ  109.54  3.000
 1SL  CAN  CAW  NAP  122.89  3.000
 1SL  CAN  CAW  CAI  129.63  3.000
 1SL  NAP  CAW  CAI  107.45  3.000
 1SL  H27  CAN  H26  106.55  3.000
 1SL  H27  CAN  CAM  109.79  3.000
 1SL  H26  CAN  CAM  109.49  3.000
 1SL  H27  CAN  CAW  109.05  3.000
 1SL  H26  CAN  CAW  109.39  3.000
 1SL  CAM  CAN  CAW  112.40  3.000
 1SL  H29  CAM  H28  107.09  3.000
 1SL  H29  CAM  CAJ  109.66  3.000
 1SL  H28  CAM  CAJ  109.66  3.000
 1SL  H29  CAM  CAN  109.47  3.000
 1SL  H28  CAM  CAN  109.40  3.000
 1SL  CAJ  CAM  CAN  111.45  3.000
 1SL  H31  CAJ  H30  106.61  3.000
 1SL  H31  CAJ  OAF  111.43  3.000
 1SL  H30  CAJ  OAF  111.40  3.000
 1SL  H31  CAJ  CAM  109.19  3.000
 1SL  H30  CAJ  CAM  109.23  3.000
 1SL  OAF  CAJ  CAM  108.93  3.000
 1SL  H32  OAF  CAJ  108.17  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
 1SL  CONST_01  CAW  NAP  NAQ  NBB     0.00   0.0  0
 1SL  CONST_02  NAP  CAW  CAI  NBB     0.00   0.0  0
 1SL  CONST_03  NAP  NAQ  NBB  CAI     0.00   0.0  0
 1SL  CONST_04  NAQ  NAP  CAW  CAI     0.00   0.0  0
 1SL  CONST_05  CAW  CAI  NBB  NAQ     0.00   0.0  0
 1SL  CONST_06  NAP  NAQ  NBB  CAY   180.00   0.0  0
 1SL  CONST_07  CAW  CAI  NBB  CAY   180.00   0.0  0
 1SL  CONST_08  CAN  CAW  CAI  NBB   180.00   0.0  0
 1SL  CONST_09  CAN  CAW  NAP  NAQ   180.00   0.0  0
 1SL  CONST_10  H25  CAI  NBB  CAY     0.00   0.0  0
 1SL  CONST_11  CAC  CAT  NAR  CBA   180.00   0.0  0
 1SL  CONST_12  OAD  CAT  NAR  CBA     0.00   0.0  0
 1SL  CONST_13  H21  OAG  CAU  CAV   180.00   0.0  0
 1SL  CONST_14  H14  NAR  CAT  CAC     0.00   0.0  0
 1SL  Var_01    CAH  CAV  CAO  CAZ    16.93  30.0  1
 1SL  Var_02    CAY  CAH  CAV  CAO    -0.64  30.0  1
 1SL  Var_03    OAE  CAU  CAV  CAO   175.54  30.0  2
 1SL  Var_04    CAM  CAN  CAW  CAI   106.12  30.0  2
 1SL  Var_05    CAJ  CAM  CAN  CAW  -179.96  30.0  3
 1SL  Var_06    H6   CAX  OAS  CAZ    15.54  30.0  3
 1SL  Var_07    CAL  CAX  CAK  CAA   178.83  30.0  2
 1SL  Var_08    CAB  CAL  CAX  CAK  -173.39  30.0  2
 1SL  Var_09    OAF  CAJ  CAM  CAN   179.91  30.0  3
 1SL  Var_10    H9   CAB  CAL  CAX   -65.68  30.0  3
 1SL  Var_11    H1   CAA  CAK  CAX    65.38  30.0  3
 1SL  Var_12    H15  CAC  CAT  NAR   109.86  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
 1SL  chir_01  CAZ  OAS  CBA  CAO  negativ
 1SL  chir_02  CBA  NAR  CAY  CAZ  positiv
 1SL  chir_03  CAY  NBB  CAH  CBA  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
 1SL  plan-1  CAY  0.020
 1SL  plan-1  NBB  0.020
 1SL  plan-1  CAI  0.020
 1SL  plan-1  NAQ  0.020
 1SL  plan-1  NAP  0.020
 1SL  plan-1  CAW  0.020
 1SL  plan-1  CAN  0.020
 1SL  plan-1  H25  0.020
 1SL  plan-2  CBA  0.020
 1SL  plan-2  NAR  0.020
 1SL  plan-2  CAT  0.020
 1SL  plan-2  CAC  0.020
 1SL  plan-2  OAD  0.020
 1SL  plan-2  H14  0.020
 1SL  plan-3  CAV  0.020
 1SL  plan-3  CAU  0.020
 1SL  plan-3  OAG  0.020
 1SL  plan-3  OAE  0.020
 1SL  plan-3  H21  0.020

