# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 21:14:26 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: (2~{S})-2,6-bis[[2,3-bis(oxidanyl)phenyl]carbonylamino]hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c2cccc(O)c2O
#
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
 95B  95B  '(2~{S})-2,6-bis[[2,3-bis(oxidanyl)phenyl]carbonylamino]hexanoic acid'  ligand  52  30  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_95B
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
 95B  OAH  O  OH1   0  -0.646  -6.7316  -0.9776   1.0755
 95B  CBA  C  CR6   0   0.254  -6.1733  -1.2551  -0.1061
 95B  CAY  C  CR6   0   0.309  -6.9018  -2.1123  -0.9509
 95B  OAF  O  OH1   0  -0.633  -8.0933  -2.6058  -0.5608
 95B  CAL  C  CR16  0  -0.343  -6.3924  -2.4514  -2.1876
 95B  CAJ  C  CR16  0  -0.258  -5.1599  -1.9486  -2.6037
 95B  CAN  C  CR16  0  -0.330  -4.4394  -1.1089  -1.7839
 95B  CBC  C  CR6   0  -0.175  -4.9359  -0.7468  -0.5235
 95B  CAW  C  C     0   0.652  -4.2193   0.1538   0.4080
 95B  OAC  O  O     0  -0.539  -4.6957   0.4221   1.5214
 95B  N    N  NH1   0  -0.663  -3.0388   0.6608   0.0387
 95B  CA   C  CH1   0  -0.190  -2.3197   1.5866   0.8744
 95B  C    C  C     0   0.548  -3.0249   2.9350   0.8992
 95B  O    O  O     0  -0.430  -3.8473   3.2914   0.0972
 95B  OXT  O  OH1   0  -0.589  -2.5952   3.6792   1.9070
 95B  CB   C  CH2   0  -0.470  -0.8766   1.7353   0.3809
 95B  CAP  C  CH2   0  -0.425  -0.0694   0.4548   0.5555
 95B  CAO  C  CH2   0  -0.435   1.3692   0.6172   0.0834
 95B  CAQ  C  CH2   0  -0.285   2.1816  -0.6476   0.3349
 95B  NAS  N  NH1   0  -0.657   3.5373  -0.5715  -0.1709
 95B  CAV  C  C     0   0.635   4.5283   0.0364   0.4790
 95B  OAB  O  O     0  -0.547   4.3400   0.5613   1.5900
 95B  CBB  C  CR6   0  -0.172   5.8760   0.0720  -0.1440
 95B  CAM  C  CR16  0  -0.329   6.1765  -0.5281  -1.3748
 95B  CAI  C  CR16  0  -0.259   7.4482  -0.4539  -1.8988
 95B  CAK  C  CR16  0  -0.344   8.4547   0.2198  -1.2089
 95B  CAX  C  CR6   0   0.307   8.1859   0.8167   0.0059
 95B  OAE  O  OH1   0  -0.634   9.1700   1.4633   0.6622
 95B  CAZ  C  CR6   0   0.251   6.8908   0.7441   0.5502
 95B  OAG  O  OH1   0  -0.650   6.7116   1.3410   1.7327
 95B  H1   H  HOH1  0   0.485  -6.0973  -0.3779   1.5492
 95B  H2   H  HOH1  0   0.475  -8.3124  -2.2886   0.3241
 95B  H3   H  HCR6  0   0.274  -6.9588  -3.1143  -2.8298
 95B  H4   H  HCR6  0   0.264  -4.7715  -2.2235  -3.5745
 95B  H5   H  HCR6  0   0.250  -3.4848  -0.7423  -2.1357
 95B  H6   H  HNH1  0   0.419  -2.7202   0.5506  -0.9099
 95B  H7   H  HCH1  0   0.295  -2.2903   1.2010   1.8970
 95B  H8   H  HOH1  0   0.486  -3.0219   4.5493   1.8896
 95B  H9   H  HCH2  0   0.250  -0.8774   2.0480  -0.6680
 95B  H10  H  HCH2  0   0.265  -0.3973   2.5384   0.9433
 95B  H11  H  HCH2  0   0.231  -0.0812   0.1711   1.6127
 95B  H12  H  HCH2  0   0.230  -0.5392  -0.3695   0.0111
 95B  H13  H  HCH2  0   0.230   1.3852   0.8514  -0.9848
 95B  H14  H  HCH2  0   0.234   1.8373   1.4589   0.6002
 95B  H15  H  HCH2  0   0.247   2.2078  -0.8715   1.4022
 95B  H16  H  HCH2  0   0.255   1.7084  -1.4979  -0.1567
 95B  H17  H  HNH1  0   0.417   3.7009  -0.9486  -1.0884
 95B  H18  H  HCR6  0   0.249   5.4237  -1.0666  -1.9344
 95B  H19  H  HCR6  0   0.262   7.6714  -0.9206  -2.8480
 95B  H20  H  HCR6  0   0.271   9.4561   0.2782  -1.6170
 95B  H21  H  HOH1  0   0.474   8.8368   1.8237   1.4933
 95B  H22  H  HOH1  0   0.483   5.7575   1.1881   1.9743

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
 95B  O    C    double    1.203  0.020  1.203
 95B  OXT  C    single    1.324  0.020  1.324
 95B  C    CA   single    1.522  0.020  1.522
 95B  CAJ  CAL  aromatic  1.395  0.020  1.395
 95B  CAJ  CAN  aromatic  1.377  0.020  1.377
 95B  CAL  CAY  aromatic  1.380  0.020  1.380
 95B  CAN  CBC  aromatic  1.402  0.020  1.402
 95B  CAY  OAF  single    1.347  0.020  1.347
 95B  CAY  CBA  aromatic  1.407  0.020  1.407
 95B  OAC  CAW  double    1.240  0.020  1.240
 95B  CBC  CBA  aromatic  1.401  0.020  1.401
 95B  CBC  CAW  single    1.481  0.020  1.481
 95B  CBA  OAH  single    1.336  0.020  1.336
 95B  CAW  N    single    1.337  0.020  1.337
 95B  N    CA   single    1.440  0.020  1.440
 95B  CA   CB   single    1.532  0.020  1.532
 95B  CAP  CB   single    1.524  0.020  1.524
 95B  CAP  CAO  single    1.523  0.020  1.523
 95B  OAG  CAZ  single    1.337  0.020  1.337
 95B  OAE  CAX  single    1.348  0.020  1.348
 95B  CAQ  NAS  single    1.449  0.020  1.449
 95B  CAQ  CAO  single    1.524  0.020  1.524
 95B  NAS  CAV  single    1.332  0.020  1.332
 95B  CAZ  CAX  aromatic  1.407  0.020  1.407
 95B  CAZ  CBB  aromatic  1.401  0.020  1.401
 95B  CAX  CAK  aromatic  1.380  0.020  1.380
 95B  CAV  CBB  single    1.485  0.020  1.485
 95B  CAV  OAB  double    1.243  0.020  1.243
 95B  CBB  CAM  aromatic  1.402  0.020  1.402
 95B  CAK  CAI  aromatic  1.394  0.020  1.394
 95B  CAM  CAI  aromatic  1.377  0.020  1.377
 95B  OAH  H1   single    0.850  0.020  0.980
 95B  OAF  H2   single    0.850  0.020  0.980
 95B  CAL  H3   single    0.930  0.020  1.080
 95B  CAJ  H4   single    0.930  0.020  1.080
 95B  CAN  H5   single    0.930  0.020  1.080
 95B  N    H6   single    0.860  0.020  1.020
 95B  CA   H7   single    0.970  0.020  1.090
 95B  OXT  H8   single    0.850  0.020  0.980
 95B  CB   H9   single    0.970  0.020  1.090
 95B  CB   H10  single    0.970  0.020  1.090
 95B  CAP  H11  single    0.970  0.020  1.090
 95B  CAP  H12  single    0.970  0.020  1.090
 95B  CAO  H13  single    0.970  0.020  1.090
 95B  CAO  H14  single    0.970  0.020  1.090
 95B  CAQ  H15  single    0.970  0.020  1.090
 95B  CAQ  H16  single    0.970  0.020  1.090
 95B  NAS  H17  single    0.860  0.020  1.020
 95B  CAM  H18  single    0.930  0.020  1.080
 95B  CAI  H19  single    0.930  0.020  1.080
 95B  CAK  H20  single    0.930  0.020  1.080
 95B  OAE  H21  single    0.850  0.020  0.980
 95B  OAG  H22  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
 95B  H1   OAH  CBA  106.28  3.000
 95B  CBC  CBA  CAY  119.96  3.000
 95B  CBC  CBA  OAH  123.85  3.000
 95B  CAY  CBA  OAH  116.19  3.000
 95B  CAL  CAY  OAF  119.73  3.000
 95B  OAF  CAY  CBA  120.48  3.000
 95B  CAL  CAY  CBA  119.79  3.000
 95B  H2   OAF  CAY  110.23  3.000
 95B  H3   CAL  CAJ  120.40  3.000
 95B  H3   CAL  CAY  119.26  3.000
 95B  CAJ  CAL  CAY  120.34  3.000
 95B  H4   CAJ  CAN  120.12  3.000
 95B  H4   CAJ  CAL  119.59  3.000
 95B  CAN  CAJ  CAL  120.30  3.000
 95B  H5   CAN  CBC  121.16  3.000
 95B  H5   CAN  CAJ  118.35  3.000
 95B  CBC  CAN  CAJ  120.49  3.000
 95B  CAW  CBC  CAN  123.45  3.000
 95B  CAW  CBC  CBA  117.43  3.000
 95B  CAN  CBC  CBA  119.13  3.000
 95B  N    CAW  OAC  120.33  3.000
 95B  N    CAW  CBC  118.97  3.000
 95B  OAC  CAW  CBC  120.69  3.000
 95B  H6   N    CA   117.34  3.000
 95B  H6   N    CAW  119.88  3.000
 95B  CA   N    CAW  121.64  3.000
 95B  H7   CA   CB   108.07  3.000
 95B  H7   CA   C    108.04  3.000
 95B  CB   CA   C    110.83  3.000
 95B  H7   CA   N    109.25  3.000
 95B  CB   CA   N    110.23  3.000
 95B  C    CA   N    110.35  3.000
 95B  OXT  C    O    124.25  3.000
 95B  OXT  C    CA   111.09  3.000
 95B  O    C    CA   124.64  3.000
 95B  H8   OXT  C    110.36  3.000
 95B  H10  CB   H9   106.49  3.000
 95B  H10  CB   CAP  109.08  3.000
 95B  H9   CB   CAP  110.51  3.000
 95B  H10  CB   CA   108.60  3.000
 95B  H9   CB   CA   109.61  3.000
 95B  CAP  CB   CA   112.36  3.000
 95B  H12  CAP  H11  106.30  3.000
 95B  H12  CAP  CAO  109.38  3.000
 95B  H11  CAP  CAO  109.71  3.000
 95B  H12  CAP  CB   110.41  3.000
 95B  H11  CAP  CB   108.83  3.000
 95B  CAO  CAP  CB   112.04  3.000
 95B  H14  CAO  H13  106.90  3.000
 95B  H14  CAO  CAQ  109.44  3.000
 95B  H13  CAO  CAQ  109.33  3.000
 95B  H14  CAO  CAP  109.89  3.000
 95B  H13  CAO  CAP  109.84  3.000
 95B  CAQ  CAO  CAP  111.34  3.000
 95B  H16  CAQ  H15  106.95  3.000
 95B  H16  CAQ  NAS  106.84  3.000
 95B  H15  CAQ  NAS  109.26  3.000
 95B  H16  CAQ  CAO  109.97  3.000
 95B  H15  CAQ  CAO  110.16  3.000
 95B  NAS  CAQ  CAO  113.43  3.000
 95B  H17  NAS  CAV  119.69  3.000
 95B  H17  NAS  CAQ  116.82  3.000
 95B  CAV  NAS  CAQ  123.36  3.000
 95B  CBB  CAV  OAB  120.15  3.000
 95B  OAB  CAV  NAS  121.07  3.000
 95B  CBB  CAV  NAS  118.78  3.000
 95B  CAZ  CBB  CAM  119.02  3.000
 95B  CAM  CBB  CAV  123.54  3.000
 95B  CAZ  CBB  CAV  117.44  3.000
 95B  H18  CAM  CAI  118.20  3.000
 95B  H18  CAM  CBB  121.22  3.000
 95B  CAI  CAM  CBB  120.59  3.000
 95B  H19  CAI  CAK  119.61  3.000
 95B  H19  CAI  CAM  120.09  3.000
 95B  CAK  CAI  CAM  120.29  3.000
 95B  H20  CAK  CAX  119.24  3.000
 95B  H20  CAK  CAI  120.48  3.000
 95B  CAX  CAK  CAI  120.28  3.000
 95B  CAZ  CAX  OAE  120.56  3.000
 95B  CAZ  CAX  CAK  119.84  3.000
 95B  OAE  CAX  CAK  119.60  3.000
 95B  H21  OAE  CAX  110.26  3.000
 95B  OAG  CAZ  CAX  116.28  3.000
 95B  CAX  CAZ  CBB  119.99  3.000
 95B  OAG  CAZ  CBB  123.73  3.000
 95B  H22  OAG  CAZ  105.93  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
 95B  CONST_01  CAJ  CAL  CAY  CBA     0.00   0.0  0
 95B  CONST_02  CAJ  CAN  CBC  CBA     0.00   0.0  0
 95B  CONST_03  CAN  CAJ  CAL  CAY     0.00   0.0  0
 95B  CONST_04  CAN  CBC  CBA  CAY     0.00   0.0  0
 95B  CONST_05  CBC  CAN  CAJ  CAL     0.00   0.0  0
 95B  CONST_06  CBC  CBA  CAY  CAL     0.00   0.0  0
 95B  CONST_07  CAK  CAX  CAZ  CBB     0.00   0.0  0
 95B  CONST_08  CAK  CAI  CAM  CBB     0.00   0.0  0
 95B  CONST_09  CAX  CAZ  CBB  CAM     0.00   0.0  0
 95B  CONST_10  CAX  CAK  CAI  CAM     0.00   0.0  0
 95B  CONST_11  CAZ  CAX  CAK  CAI     0.00   0.0  0
 95B  CONST_12  CAZ  CBB  CAM  CAI     0.00   0.0  0
 95B  CONST_13  CAL  CAY  CBA  OAH   180.00   0.0  0
 95B  CONST_14  CAN  CBC  CBA  OAH   180.00   0.0  0
 95B  CONST_15  CAW  CBC  CBA  CAY   180.00   0.0  0
 95B  CONST_16  CAJ  CAL  CAY  OAF   180.00   0.0  0
 95B  CONST_17  CBC  CBA  CAY  OAF   180.00   0.0  0
 95B  CONST_18  CAW  CBC  CAN  CAJ   180.00   0.0  0
 95B  CONST_19  CAX  CAZ  CBB  CAV   180.00   0.0  0
 95B  CONST_20  CAI  CAM  CBB  CAV   180.00   0.0  0
 95B  CONST_21  OAE  CAX  CAZ  CBB   180.00   0.0  0
 95B  CONST_22  OAG  CAZ  CBB  CAM   180.00   0.0  0
 95B  CONST_23  OAE  CAX  CAK  CAI   180.00   0.0  0
 95B  CONST_24  OAG  CAZ  CAX  CAK   180.00   0.0  0
 95B  CONST_25  H3   CAL  CAY  CBA   180.00   0.0  0
 95B  CONST_26  H5   CAN  CBC  CBA   180.00   0.0  0
 95B  CONST_27  H4   CAJ  CAL  CAY   180.00   0.0  0
 95B  CONST_28  H19  CAI  CAM  CBB   180.00   0.0  0
 95B  CONST_29  H20  CAK  CAI  CAM   180.00   0.0  0
 95B  CONST_30  H18  CAM  CAI  CAK   180.00   0.0  0
 95B  CONST_31  CA   N    CAW  CBC   180.00   0.0  0
 95B  CONST_32  CBB  CAV  NAS  CAQ   180.00   0.0  0
 95B  CONST_33  H6   N    CAW  CBC     0.00   0.0  0
 95B  CONST_34  H17  NAS  CAV  CBB     0.00   0.0  0
 95B  CONST_35  CA   N    CAW  OAC     0.00   0.0  0
 95B  CONST_36  OAB  CAV  NAS  CAQ     0.00   0.0  0
 95B  CONST_37  H8   OXT  C    CA    180.00   0.0  0
 95B  Var_01    OAC  CAW  CBC  CBA     1.19  30.0  2
 95B  Var_02    CAZ  CBB  CAV  NAS   178.63  30.0  2
 95B  Var_03    CAO  CAP  CB   CA   -179.09  30.0  1
 95B  Var_04    CAQ  CAO  CAP  CB    176.90  30.0  3
 95B  Var_05    NAS  CAQ  CAO  CAP   176.48  30.0  1
 95B  Var_06    CAV  NAS  CAQ  CAO    80.97  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
 95B  chir_01  CA  C  N  CB  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
 95B  plan-1  OAH  0.020
 95B  plan-1  CBA  0.020
 95B  plan-1  CAY  0.020
 95B  plan-1  OAF  0.020
 95B  plan-1  CAL  0.020
 95B  plan-1  CAJ  0.020
 95B  plan-1  CAN  0.020
 95B  plan-1  CBC  0.020
 95B  plan-1  CAW  0.020
 95B  plan-1  H3   0.020
 95B  plan-1  H4   0.020
 95B  plan-1  H5   0.020
 95B  plan-2  CAV  0.020
 95B  plan-2  CBB  0.020
 95B  plan-2  CAM  0.020
 95B  plan-2  CAI  0.020
 95B  plan-2  CAK  0.020
 95B  plan-2  CAX  0.020
 95B  plan-2  OAE  0.020
 95B  plan-2  CAZ  0.020
 95B  plan-2  OAG  0.020
 95B  plan-2  H18  0.020
 95B  plan-2  H19  0.020
 95B  plan-2  H20  0.020
 95B  plan-3  CBC  0.020
 95B  plan-3  CAW  0.020
 95B  plan-3  OAC  0.020
 95B  plan-3  N    0.020
 95B  plan-3  CA   0.020
 95B  plan-3  H6   0.020
 95B  plan-4  CAQ  0.020
 95B  plan-4  NAS  0.020
 95B  plan-4  CAV  0.020
 95B  plan-4  OAB  0.020
 95B  plan-4  CBB  0.020
 95B  plan-4  H17  0.020
 95B  plan-5  CA   0.020
 95B  plan-5  C    0.020
 95B  plan-5  O    0.020
 95B  plan-5  OXT  0.020
 95B  plan-5  H8   0.020

