# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 14:16:09 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@](COC(=O)CCCCC(O)=O)([C@@H](NCCC=O)C(O)=O)[S](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
 2AW  2AW  '6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid'  ligand  46  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2AW
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
 2AW  OAC  O  OC    -1  -0.633  -9.3485  -0.0888   0.0362
 2AW  CAT  C  C      0   0.410  -8.2546   0.4721   0.2603
 2AW  OAH  O  O      0  -0.610  -8.0885   1.5350   0.8910
 2AW  CAO  C  CH2    0  -0.580  -7.0090  -0.2166  -0.3243
 2AW  CAM  C  CH2    0  -0.407  -5.6700   0.2807   0.1946
 2AW  CAN  C  CH2    0  -0.415  -4.4931  -0.4620  -0.4268
 2AW  CAP  C  CH2    0  -0.581  -3.1627   0.0262   0.1222
 2AW  CAV  C  C      0   0.607  -1.9692  -0.7096  -0.4217
 2AW  OAE  O  O      0  -0.456  -2.0051  -1.5844  -1.2518
 2AW  OAS  O  O2     0  -0.453  -0.8436  -0.2776   0.1328
 2AW  CG1  C  CH2    0  -0.124   0.3811  -0.8726  -0.2848
 2AW  CB   C  CT     0  -0.387   1.5304  -0.1084   0.3622
 2AW  CG2  C  CH3    0  -0.639   1.5292  -0.2632   1.8778
 2AW  SAX  S  S3     0   0.974   1.3911   1.7254   0.0394
 2AW  OAF  O  O      0  -0.707   0.3386   2.2845   0.9200
 2AW  OAG  O  OH1    0  -0.737   0.7886   1.6036  -1.4863
 2AW  CA   C  CH1    0  -0.108   2.8743  -0.5261  -0.2865
 2AW  C    C  C      0   0.400   2.9998  -2.0818  -0.2966
 2AW  OXT  O  OC    -1  -0.597   2.5817  -2.6434  -1.3271
 2AW  O    O  O      0  -0.580   3.4810  -2.6224   0.7124
 2AW  N    N  NH1    0  -0.600   3.9869   0.0889   0.4103
 2AW  CAL  C  CH2    0  -0.266   5.2634  -0.1476  -0.2334
 2AW  CAK  C  CH2    0  -0.575   6.3671   0.6076   0.5009
 2AW  CAJ  C  C1     0   0.188   7.7235   0.2239   0.0011
 2AW  OAB  O  O      0  -0.380   8.5995   0.9957  -0.3020
 2AW  H2   H  HCH2   0   0.212  -7.0924  -1.2960  -0.1576
 2AW  H3   H  HCH2   0   0.221  -7.0424  -0.0973  -1.4150
 2AW  H4   H  HCH2   0   0.207  -5.5706   1.3519   0.0002
 2AW  H5   H  HCH2   0   0.204  -5.6299   0.1684   1.2830
 2AW  H6   H  HCH2   0   0.219  -4.5988  -1.5341  -0.2377
 2AW  H7   H  HCH2   0   0.219  -4.5156  -0.3390  -1.5134
 2AW  H8   H  HCH2   0   0.271  -3.0274   1.0930  -0.0835
 2AW  H9   H  HCH2   0   0.268  -3.1450  -0.0607   1.2134
 2AW  H10  H  HCH2   0   0.257   0.4123  -1.9127   0.0486
 2AW  H11  H  HCH2   0   0.253   0.4650  -0.8718  -1.3710
 2AW  H12  H  HCH3   0   0.253   1.7675  -1.2956   2.1286
 2AW  H13  H  HCH3   0   0.240   2.2803   0.3642   2.3561
 2AW  H14  H  HCH3   0   0.246   0.5585  -0.0167   2.3029
 2AW  H17  H  HCH1   0   0.211   2.8323  -0.2149  -1.3441
 2AW  H19  H  HCH2   0   0.233   5.4830  -1.2169  -0.1997
 2AW  H20  H  HCH2   0   0.254   6.2334   1.6892   0.4338
 2AW  H21  H  HCH2   0   0.270   6.3262   0.3274   1.5603
 2AW  H22  H  H      0   0.184   7.8890  -0.8676  -0.0650
 2AW  H23  H  HNH1   0   0.338   3.8491   1.0925   0.4531
 2AW  H24  H  HCH2   0   0.204   5.2659   0.1416  -1.2958
 2AW  H15  H  HOH1   0   0.493   1.2098   2.2796  -2.0364

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
 2AW  OAE  CAV  double  1.206  0.020  1.206
 2AW  CAV  CAP  single  1.504  0.020  1.504
 2AW  CAV  OAS  single  1.327  0.020  1.327
 2AW  CAP  CAN  single  1.520  0.020  1.520
 2AW  OAS  CG1  single  1.424  0.020  1.424
 2AW  CAN  CAM  single  1.524  0.020  1.524
 2AW  CG1  CB   single  1.524  0.020  1.524
 2AW  CG2  CB   single  1.523  0.020  1.523
 2AW  OAF  SAX  double  1.482  0.020  1.482
 2AW  CB   SAX  single  1.867  0.020  1.867
 2AW  CB   CA   single  1.550  0.020  1.550
 2AW  CAM  CAO  single  1.520  0.020  1.520
 2AW  SAX  OAG  single  1.645  0.020  1.645
 2AW  OAH  CAT  deloc   1.247  0.020  1.247
 2AW  CAT  OAC  deloc   1.250  0.020  1.250
 2AW  CAT  CAO  single  1.539  0.020  1.539
 2AW  CA   N    single  1.450  0.020  1.450
 2AW  CA   C    single  1.561  0.020  1.561
 2AW  N    CAL  single  1.449  0.020  1.449
 2AW  O    C    deloc   1.242  0.020  1.242
 2AW  C    OXT  deloc   1.246  0.020  1.246
 2AW  CAL  CAK  single  1.526  0.020  1.526
 2AW  CAK  CAJ  single  1.496  0.020  1.496
 2AW  CAJ  OAB  double  1.206  0.020  1.206
 2AW  CAO  H2   single  0.970  0.020  1.090
 2AW  CAO  H3   single  0.970  0.020  1.090
 2AW  CAM  H4   single  0.970  0.020  1.090
 2AW  CAM  H5   single  0.970  0.020  1.090
 2AW  CAN  H6   single  0.970  0.020  1.090
 2AW  CAN  H7   single  0.970  0.020  1.090
 2AW  CAP  H8   single  0.970  0.020  1.090
 2AW  CAP  H9   single  0.970  0.020  1.090
 2AW  CG1  H10  single  0.970  0.020  1.090
 2AW  CG1  H11  single  0.970  0.020  1.090
 2AW  CG2  H12  single  0.970  0.020  1.090
 2AW  CG2  H13  single  0.970  0.020  1.090
 2AW  CG2  H14  single  0.970  0.020  1.090
 2AW  CA   H17  single  0.970  0.020  1.090
 2AW  CAL  H19  single  0.970  0.020  1.090
 2AW  CAK  H20  single  0.970  0.020  1.090
 2AW  CAK  H21  single  0.970  0.020  1.090
 2AW  CAJ  H22  single  0.930  0.020  1.080
 2AW  N    H23  single  0.890  0.020  1.040
 2AW  CAL  H24  single  0.970  0.020  1.090
 2AW  OAG  H15  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
 2AW  CAO  CAT  OAH  117.76  3.000
 2AW  CAO  CAT  OAC  116.08  3.000
 2AW  OAH  CAT  OAC  126.15  3.000
 2AW  H3   CAO  H2   104.83  3.000
 2AW  H3   CAO  CAM  109.30  3.000
 2AW  H2   CAO  CAM  109.73  3.000
 2AW  H3   CAO  CAT  107.72  3.000
 2AW  H2   CAO  CAT  108.76  3.000
 2AW  CAM  CAO  CAT  115.91  3.000
 2AW  H5   CAM  H4   105.90  3.000
 2AW  H5   CAM  CAN  109.09  3.000
 2AW  H4   CAM  CAN  109.56  3.000
 2AW  H5   CAM  CAO  109.77  3.000
 2AW  H4   CAM  CAO  109.88  3.000
 2AW  CAN  CAM  CAO  112.44  3.000
 2AW  H7   CAN  H6   106.25  3.000
 2AW  H7   CAN  CAP  109.92  3.000
 2AW  H6   CAN  CAP  109.70  3.000
 2AW  H7   CAN  CAM  109.53  3.000
 2AW  H6   CAN  CAM  109.42  3.000
 2AW  CAP  CAN  CAM  111.85  3.000
 2AW  H9   CAP  H8   105.23  3.000
 2AW  H9   CAP  CAV  107.99  3.000
 2AW  H8   CAP  CAV  108.10  3.000
 2AW  H9   CAP  CAN  110.41  3.000
 2AW  H8   CAP  CAN  110.69  3.000
 2AW  CAV  CAP  CAN  114.01  3.000
 2AW  OAS  CAV  OAE  123.28  3.000
 2AW  OAS  CAV  CAP  111.27  3.000
 2AW  OAE  CAV  CAP  125.45  3.000
 2AW  CG1  OAS  CAV  118.09  3.000
 2AW  H11  CG1  H10  107.62  3.000
 2AW  H11  CG1  CB   111.39  3.000
 2AW  H10  CG1  CB   109.04  3.000
 2AW  H11  CG1  OAS  111.00  3.000
 2AW  H10  CG1  OAS  109.43  3.000
 2AW  CB   CG1  OAS  108.33  3.000
 2AW  CA   CB   SAX  104.89  3.000
 2AW  CA   CB   CG2  112.93  3.000
 2AW  SAX  CB   CG2  105.77  3.000
 2AW  CA   CB   CG1  109.94  3.000
 2AW  SAX  CB   CG1  111.27  3.000
 2AW  CG2  CB   CG1  111.76  3.000
 2AW  H14  CG2  H13  108.24  3.000
 2AW  H14  CG2  H12  108.66  3.000
 2AW  H13  CG2  H12  107.10  3.000
 2AW  H14  CG2  CB   111.49  3.000
 2AW  H13  CG2  CB   112.20  3.000
 2AW  H12  CG2  CB   108.99  3.000
 2AW  OAG  SAX  OAF  108.60  3.000
 2AW  OAG  SAX  CB    96.60  3.000
 2AW  OAF  SAX  CB   108.71  3.000
 2AW  H15  OAG  SAX  108.42  3.000
 2AW  H17  CA   N    111.73  3.000
 2AW  H17  CA   C    106.14  3.000
 2AW  N    CA   C    111.36  3.000
 2AW  H17  CA   CB   106.99  3.000
 2AW  C    CA   CB   109.94  3.000
 2AW  N    CA   CB   110.49  3.000
 2AW  O    C    OXT  127.30  3.000
 2AW  OXT  C    CA   115.32  3.000
 2AW  O    C    CA   117.37  3.000
 2AW  H23  N    CAL  107.46  3.000
 2AW  H23  N    CA   109.63  3.000
 2AW  CAL  N    CA   113.17  3.000
 2AW  H24  CAL  H19  106.64  3.000
 2AW  H24  CAL  CAK  109.44  3.000
 2AW  H19  CAL  CAK  108.93  3.000
 2AW  H24  CAL  N    112.81  3.000
 2AW  H19  CAL  N    108.86  3.000
 2AW  CAK  CAL  N    110.04  3.000
 2AW  H21  CAK  H20  107.93  3.000
 2AW  H21  CAK  CAJ  106.92  3.000
 2AW  H20  CAK  CAJ  110.17  3.000
 2AW  H21  CAK  CAL  108.15  3.000
 2AW  H20  CAK  CAL  111.85  3.000
 2AW  CAJ  CAK  CAL  111.61  3.000
 2AW  H22  CAJ  OAB  120.52  3.000
 2AW  H22  CAJ  CAK  114.14  3.000
 2AW  OAB  CAJ  CAK  125.34  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
 2AW  Var_01  CAM  CAO  CAT  OAC  -167.05  30.0  3
 2AW  Var_02  CAN  CAM  CAO  CAT   179.52  30.0  1
 2AW  Var_03  CAP  CAN  CAM  CAO  -178.84  30.0  1
 2AW  Var_04  CAV  CAP  CAN  CAM   177.88  30.0  1
 2AW  Var_05  OAE  CAV  CAP  CAN     2.38  30.0  2
 2AW  Var_06  CB   CG1  OAS  CAV   173.47  30.0  3
 2AW  Var_07  CAK  CAL  N    CA    176.11  30.0  3
 2AW  Var_08  CAJ  CAK  CAL  N     171.16  30.0  3
 2AW  Var_09  OAB  CAJ  CAK  CAL   132.07  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
 2AW  chir_01  CB  CG2  SAX  CA  negativ
 2AW  chir_02  CA  N    CB   C   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
 2AW  plan-1  OAC  0.020
 2AW  plan-1  CAT  0.020
 2AW  plan-1  OAH  0.020
 2AW  plan-1  CAO  0.020
 2AW  plan-2  CA   0.020
 2AW  plan-2  C    0.020
 2AW  plan-2  OXT  0.020
 2AW  plan-2  O    0.020
 2AW  plan-3  CAP  0.020
 2AW  plan-3  CAV  0.020
 2AW  plan-3  OAE  0.020
 2AW  plan-3  OAS  0.020
 2AW  plan-4  CB   0.020
 2AW  plan-4  SAX  0.020
 2AW  plan-4  OAF  0.020
 2AW  plan-4  OAG  0.020
 2AW  plan-5  CAK  0.020
 2AW  plan-5  CAJ  0.020
 2AW  plan-5  OAB  0.020
 2AW  plan-5  H22  0.020

