# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 16:03:41 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](Cc2occc2)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
 2QP  2QP  N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine  ligand  56  32  .  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_2QP
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
 2QP  CAM  C  CR16  0  -0.279  -4.9337   0.8256  -0.0438
 2QP  CAK  C  CR16  0  -0.210  -6.1837   1.1378   0.4714
 2QP  CBB  C  CR6   0  -0.223  -7.1159   0.1255   0.6434
 2QP  IAG  I  I     0   0.069  -9.0077   0.5844   1.4347
 2QP  CAL  C  CR16  0  -0.212  -6.8205  -1.1856   0.2960
 2QP  CAN  C  CR16  0  -0.260  -5.5728  -1.4795  -0.2304
 2QP  CBC  C  CR6   0  -0.032  -4.6136  -0.4838  -0.3915
 2QP  CBA  C  C     0   0.532  -3.2872  -0.8661  -0.9697
 2QP  OAD  O  O     0  -0.489  -3.1822  -1.8248  -1.7232
 2QP  NAT  N  NH1   0  -0.653  -2.2456  -0.1009  -0.6122
 2QP  CAQ  C  CH2   0  -0.240  -0.8937  -0.3561  -1.0661
 2QP  CAO  C  CH2   0  -0.471  -0.0075   0.8517  -0.8095
 2QP  CAP  C  CH2   0  -0.419   1.4339   0.5917  -1.2251
 2QP  CB   C  CH2   0  -0.467   2.3147   1.8158  -1.0075
 2QP  CA   C  CH1   0  -0.175   3.7632   1.5922  -1.4536
 2QP  C    C  C     0   0.538   4.5303   2.9047  -1.3816
 2QP  OXT  O  OH1   0  -0.592   4.2750   3.6724  -2.4320
 2QP  O    O  O     0  -0.436   5.2491   3.2263  -0.4715
 2QP  N    N  NH1   0  -0.683   4.3853   0.5836  -0.6423
 2QP  CAZ  C  C     0   0.769   5.6487   0.1719  -0.9406
 2QP  OAC  O  O     0  -0.535   6.2204   0.5071  -1.9705
 2QP  NAV  N  NH1   0  -0.679   6.2284  -0.6369  -0.0141
 2QP  CBF  C  CH1   0  -0.183   7.5026  -1.2324  -0.2781
 2QP  CAY  C  C     0   0.543   7.4038  -2.3073  -1.3521
 2QP  OAF  O  O     0  -0.428   6.3739  -2.7964  -1.7340
 2QP  OAB  O  OH1   0  -0.592   8.6030  -2.6542  -1.7967
 2QP  CAS  C  CH2   0  -0.583   8.0824  -1.8373   1.0134
 2QP  CBD  C  CR5   0   0.401   8.1581  -0.8477   2.1154
 2QP  CAJ  C  CR15  0  -0.391   7.5636  -0.7839   3.3312
 2QP  CAH  C  CR15  0  -0.332   8.0192   0.4272   3.9398
 2QP  CAI  C  CR15  0  -0.014   8.8506   1.0031   3.0427
 2QP  OAW  O  O     0  -0.416   8.9433   0.2363   1.9339
 2QP  H1   H  HCR6  0   0.269  -4.2269   1.6323  -0.1904
 2QP  H2   H  HCR6  0   0.287  -6.4149   2.1633   0.7240
 2QP  H3   H  HCR6  0   0.285  -7.5454  -1.9770   0.4270
 2QP  H4   H  HCR6  0   0.272  -5.3453  -2.5004  -0.5066
 2QP  H5   H  HNH1  0   0.405  -2.3574   0.5522   0.1470
 2QP  H6   H  HCH2  0   0.233  -0.4810  -1.2366  -0.5621
 2QP  H7   H  HCH2  0   0.241  -0.9146  -0.5818  -2.1333
 2QP  H8   H  HCH2  0   0.236  -0.4028   1.7146  -1.3538
 2QP  H9   H  HCH2  0   0.232  -0.0381   1.1098   0.2543
 2QP  H10  H  HCH2  0   0.233   1.8251  -0.2626  -0.6662
 2QP  H11  H  HCH2  0   0.229   1.4681   0.3112  -2.2825
 2QP  H12  H  HCH2  0   0.259   1.9027   2.6564  -1.5699
 2QP  H13  H  HCH2  0   0.245   2.2981   2.1111   0.0465
 2QP  H14  H  HCH1  0   0.281   3.7495   1.2631  -2.4957
 2QP  H15  H  HOH1  0   0.483   4.7302   4.5235  -2.3456
 2QP  H16  H  HNH1  0   0.396   4.0702   0.5070   0.3131
 2QP  H17  H  HNH1  0   0.397   5.6542  -1.0547   0.7023
 2QP  H18  H  HCH1  0   0.298   8.1912  -0.4645  -0.6386
 2QP  H19  H  HOH1  0   0.486   8.5286  -3.3645  -2.4521
 2QP  H20  H  HCH2  0   0.285   7.4597  -2.6703   1.3483
 2QP  H21  H  HCH2  0   0.291   9.0706  -2.2490   0.7979
 2QP  H22  H  HCR5  0   0.262   6.8806  -1.5088   3.7445
 2QP  H23  H  HCR5  0   0.263   7.7583   0.8119   4.9121
 2QP  H24  H  HCR5  0   0.277   9.4260   1.9143   3.0500

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
 2QP  OAF  CAY  double    1.202  0.020  1.202
 2QP  CAI  OAW  aromatic  1.351  0.020  1.351
 2QP  CAI  CAH  aromatic  1.352  0.020  1.352
 2QP  OAW  CBD  aromatic  1.351  0.020  1.351
 2QP  CAY  OAB  single    1.325  0.020  1.325
 2QP  CAY  CBF  single    1.523  0.020  1.523
 2QP  CAH  CAJ  aromatic  1.430  0.020  1.430
 2QP  CBD  CAJ  aromatic  1.355  0.020  1.355
 2QP  CBD  CAS  single    1.483  0.020  1.483
 2QP  CAS  CBF  single    1.540  0.020  1.540
 2QP  CBF  NAV  single    1.431  0.020  1.431
 2QP  OAC  CAZ  double    1.225  0.020  1.225
 2QP  NAV  CAZ  single    1.360  0.020  1.360
 2QP  CAO  CAP  single    1.523  0.020  1.523
 2QP  CAO  CAQ  single    1.520  0.020  1.520
 2QP  CAZ  N    single    1.362  0.020  1.362
 2QP  CB   CAP  single    1.524  0.020  1.524
 2QP  CB   CA   single    1.532  0.020  1.532
 2QP  CAQ  NAT  single    1.449  0.020  1.449
 2QP  NAT  CBA  single    1.341  0.020  1.341
 2QP  N    CA   single    1.436  0.020  1.436
 2QP  OAD  CBA  double    1.224  0.020  1.224
 2QP  CA   C    single    1.522  0.020  1.522
 2QP  CBA  CBC  single    1.497  0.020  1.497
 2QP  C    O    double    1.203  0.020  1.203
 2QP  C    OXT  single    1.326  0.020  1.326
 2QP  CBC  CAN  aromatic  1.392  0.020  1.392
 2QP  CBC  CAM  aromatic  1.392  0.020  1.392
 2QP  CAN  CAL  aromatic  1.386  0.020  1.386
 2QP  CAM  CAK  aromatic  1.388  0.020  1.388
 2QP  CAL  CBB  aromatic  1.388  0.020  1.388
 2QP  CAK  CBB  aromatic  1.387  0.020  1.387
 2QP  CBB  IAG  single    2.101  0.020  2.101
 2QP  CAM  H1   single    0.930  0.020  1.080
 2QP  CAK  H2   single    0.930  0.020  1.080
 2QP  CAL  H3   single    0.930  0.020  1.080
 2QP  CAN  H4   single    0.930  0.020  1.080
 2QP  NAT  H5   single    0.860  0.020  1.020
 2QP  CAQ  H6   single    0.970  0.020  1.090
 2QP  CAQ  H7   single    0.970  0.020  1.090
 2QP  CAO  H8   single    0.970  0.020  1.090
 2QP  CAO  H9   single    0.970  0.020  1.090
 2QP  CAP  H10  single    0.970  0.020  1.090
 2QP  CAP  H11  single    0.970  0.020  1.090
 2QP  CB   H12  single    0.970  0.020  1.090
 2QP  CB   H13  single    0.970  0.020  1.090
 2QP  CA   H14  single    0.970  0.020  1.090
 2QP  OXT  H15  single    0.850  0.020  0.980
 2QP  N    H16  single    0.890  0.020  1.040
 2QP  NAV  H17  single    0.890  0.020  1.040
 2QP  CBF  H18  single    0.970  0.020  1.090
 2QP  OAB  H19  single    0.850  0.020  0.980
 2QP  CAS  H20  single    0.970  0.020  1.090
 2QP  CAS  H21  single    0.970  0.020  1.090
 2QP  CAJ  H22  single    0.930  0.020  1.080
 2QP  CAH  H23  single    0.930  0.020  1.080
 2QP  CAI  H24  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
 2QP  H1   CAM  CBC  121.13  3.000
 2QP  H1   CAM  CAK  118.09  3.000
 2QP  CBC  CAM  CAK  120.77  3.000
 2QP  H2   CAK  CBB  121.31  3.000
 2QP  H2   CAK  CAM  119.52  3.000
 2QP  CBB  CAK  CAM  119.16  3.000
 2QP  CAL  CBB  IAG  119.48  3.000
 2QP  IAG  CBB  CAK  119.50  3.000
 2QP  CAL  CBB  CAK  121.02  3.000
 2QP  H3   CAL  CAN  119.63  3.000
 2QP  H3   CAL  CBB  121.23  3.000
 2QP  CAN  CAL  CBB  119.14  3.000
 2QP  H4   CAN  CBC  120.04  3.000
 2QP  H4   CAN  CAL  119.11  3.000
 2QP  CBC  CAN  CAL  120.85  3.000
 2QP  CBA  CBC  CAN  118.21  3.000
 2QP  CAN  CBC  CAM  119.04  3.000
 2QP  CBA  CBC  CAM  122.72  3.000
 2QP  NAT  CBA  OAD  122.99  3.000
 2QP  OAD  CBA  CBC  120.93  3.000
 2QP  NAT  CBA  CBC  116.08  3.000
 2QP  H5   NAT  CAQ  116.98  3.000
 2QP  H5   NAT  CBA  118.98  3.000
 2QP  CAQ  NAT  CBA  122.73  3.000
 2QP  H7   CAQ  H6   106.92  3.000
 2QP  H7   CAQ  CAO  109.92  3.000
 2QP  H6   CAQ  CAO  109.97  3.000
 2QP  H7   CAQ  NAT  108.97  3.000
 2QP  H6   CAQ  NAT  110.43  3.000
 2QP  CAO  CAQ  NAT  110.56  3.000
 2QP  H9   CAO  H8   106.70  3.000
 2QP  H9   CAO  CAP  109.38  3.000
 2QP  H8   CAO  CAP  109.93  3.000
 2QP  H9   CAO  CAQ  109.57  3.000
 2QP  H8   CAO  CAQ  109.40  3.000
 2QP  CAP  CAO  CAQ  111.73  3.000
 2QP  H11  CAP  H10  106.41  3.000
 2QP  H11  CAP  CB   109.01  3.000
 2QP  H10  CAP  CB   110.36  3.000
 2QP  H11  CAP  CAO  109.70  3.000
 2QP  H10  CAP  CAO  109.43  3.000
 2QP  CB   CAP  CAO  111.79  3.000
 2QP  H13  CB   H12  106.41  3.000
 2QP  H13  CB   CA   109.51  3.000
 2QP  H12  CB   CA   108.61  3.000
 2QP  H13  CB   CAP  110.21  3.000
 2QP  H12  CB   CAP  109.07  3.000
 2QP  CA   CB   CAP  112.81  3.000
 2QP  H14  CA   N    109.43  3.000
 2QP  H14  CA   C    108.12  3.000
 2QP  N    CA   C    111.13  3.000
 2QP  H14  CA   CB   108.05  3.000
 2QP  C    CA   CB   109.69  3.000
 2QP  N    CA   CB   110.34  3.000
 2QP  O    C    OXT  124.01  3.000
 2QP  OXT  C    CA   111.39  3.000
 2QP  O    C    CA   124.57  3.000
 2QP  H15  OXT  C    110.32  3.000
 2QP  H16  N    CAZ  118.31  3.000
 2QP  H16  N    CA   116.94  3.000
 2QP  CAZ  N    CA   119.37  3.000
 2QP  NAV  CAZ  OAC  122.47  3.000
 2QP  NAV  CAZ  N    115.22  3.000
 2QP  OAC  CAZ  N    122.31  3.000
 2QP  H17  NAV  CBF  117.74  3.000
 2QP  H17  NAV  CAZ  119.19  3.000
 2QP  CBF  NAV  CAZ  120.09  3.000
 2QP  H18  CBF  CAS  108.40  3.000
 2QP  H18  CBF  CAY  107.72  3.000
 2QP  CAS  CBF  CAY  109.80  3.000
 2QP  H18  CBF  NAV  109.24  3.000
 2QP  CAS  CBF  NAV  110.12  3.000
 2QP  CAY  CBF  NAV  111.48  3.000
 2QP  OAB  CAY  OAF  124.20  3.000
 2QP  OAB  CAY  CBF  111.27  3.000
 2QP  OAF  CAY  CBF  124.52  3.000
 2QP  H19  OAB  CAY  110.44  3.000
 2QP  H21  CAS  H20  106.79  3.000
 2QP  H21  CAS  CBD  110.61  3.000
 2QP  H20  CAS  CBD  108.06  3.000
 2QP  H21  CAS  CBF  108.87  3.000
 2QP  H20  CAS  CBF  110.01  3.000
 2QP  CBD  CAS  CBF  112.36  3.000
 2QP  OAW  CBD  CAJ  109.74  3.000
 2QP  CAJ  CBD  CAS  132.52  3.000
 2QP  OAW  CBD  CAS  117.74  3.000
 2QP  H22  CAJ  CAH  127.45  3.000
 2QP  H22  CAJ  CBD  126.17  3.000
 2QP  CAH  CAJ  CBD  106.38  3.000
 2QP  H23  CAH  CAI  126.55  3.000
 2QP  H23  CAH  CAJ  127.53  3.000
 2QP  CAI  CAH  CAJ  105.92  3.000
 2QP  H24  CAI  OAW  116.66  3.000
 2QP  H24  CAI  CAH  133.16  3.000
 2QP  OAW  CAI  CAH  110.18  3.000
 2QP  CAI  OAW  CBD  107.78  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
 2QP  CONST_01  CAL  CAN  CBC  CAM     0.00   0.0  0
 2QP  CONST_02  CAL  CBB  CAK  CAM     0.00   0.0  0
 2QP  CONST_03  CAN  CBC  CAM  CAK     0.00   0.0  0
 2QP  CONST_04  CAN  CAL  CBB  CAK     0.00   0.0  0
 2QP  CONST_05  CBC  CAN  CAL  CBB     0.00   0.0  0
 2QP  CONST_06  CBC  CAM  CAK  CBB     0.00   0.0  0
 2QP  CONST_07  CAH  CAI  OAW  CBD     0.00   0.0  0
 2QP  CONST_08  CAI  CAH  CAJ  CBD     0.00   0.0  0
 2QP  CONST_09  OAW  CAI  CAH  CAJ     0.00   0.0  0
 2QP  CONST_10  CAI  OAW  CBD  CAJ     0.00   0.0  0
 2QP  CONST_11  OAW  CBD  CAJ  CAH     0.00   0.0  0
 2QP  CONST_12  IAG  CBB  CAK  CAM   180.00   0.0  0
 2QP  CONST_13  CBA  CBC  CAM  CAK   180.00   0.0  0
 2QP  CONST_14  CAN  CAL  CBB  IAG   180.00   0.0  0
 2QP  CONST_15  CBA  CBC  CAN  CAL   180.00   0.0  0
 2QP  CONST_16  CAI  OAW  CBD  CAS   180.00   0.0  0
 2QP  CONST_17  CAH  CAJ  CBD  CAS   180.00   0.0  0
 2QP  CONST_18  H4   CAN  CBC  CAM   180.00   0.0  0
 2QP  CONST_19  H3   CAL  CBB  CAK   180.00   0.0  0
 2QP  CONST_20  H1   CAM  CAK  CBB   180.00   0.0  0
 2QP  CONST_21  H2   CAK  CBB  CAL   180.00   0.0  0
 2QP  CONST_22  H24  CAI  OAW  CBD   180.00   0.0  0
 2QP  CONST_23  H23  CAH  CAJ  CBD   180.00   0.0  0
 2QP  CONST_24  H22  CAJ  CAH  CAI   180.00   0.0  0
 2QP  CONST_25  CAQ  NAT  CBA  CBC   180.00   0.0  0
 2QP  CONST_26  H5   NAT  CBA  CBC     0.00   0.0  0
 2QP  CONST_27  CAQ  NAT  CBA  OAD     0.00   0.0  0
 2QP  CONST_28  OAC  CAZ  N    CA      0.00   0.0  0
 2QP  CONST_29  CBF  NAV  CAZ  OAC     0.00   0.0  0
 2QP  CONST_30  NAV  CAZ  N    CA    180.00   0.0  0
 2QP  CONST_31  CBF  NAV  CAZ  N     180.00   0.0  0
 2QP  CONST_32  H17  NAV  CAZ  OAC   180.00   0.0  0
 2QP  CONST_34  H15  OXT  C    CA    180.00   0.0  0
 2QP  CONST_35  H19  OAB  CAY  CBF   180.00   0.0  0
 2QP  Var_01    NAT  CBA  CBC  CAM    28.77  30.0  2
 2QP  Var_02    OAW  CBD  CAS  CBF   -61.85  30.0  2
 2QP  Var_03    CAO  CAQ  NAT  CBA   165.19  30.0  1
 2QP  Var_04    CAP  CAO  CAQ  NAT   177.68  30.0  1
 2QP  Var_05    CB   CAP  CAO  CAQ   178.28  30.0  3
 2QP  Var_06    CA   CB   CAP  CAO  -178.45  30.0  1

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
 2QP  chir_01  CA   CB   N    C    positiv
 2QP  chir_02  CBF  NAV  CAY  CAS  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
 2QP  plan-1  CAS  0.020
 2QP  plan-1  CBD  0.020
 2QP  plan-1  CAJ  0.020
 2QP  plan-1  CAH  0.020
 2QP  plan-1  CAI  0.020
 2QP  plan-1  OAW  0.020
 2QP  plan-1  H22  0.020
 2QP  plan-1  H23  0.020
 2QP  plan-1  H24  0.020
 2QP  plan-2  CBF  0.020
 2QP  plan-2  CAY  0.020
 2QP  plan-2  OAF  0.020
 2QP  plan-2  OAB  0.020
 2QP  plan-2  H19  0.020
 2QP  plan-3  CAM  0.020
 2QP  plan-3  CAK  0.020
 2QP  plan-3  CBB  0.020
 2QP  plan-3  IAG  0.020
 2QP  plan-3  CAL  0.020
 2QP  plan-3  CAN  0.020
 2QP  plan-3  CBC  0.020
 2QP  plan-3  CBA  0.020
 2QP  plan-3  H1   0.020
 2QP  plan-3  H2   0.020
 2QP  plan-3  H3   0.020
 2QP  plan-3  H4   0.020
 2QP  plan-4  CBC  0.020
 2QP  plan-4  CBA  0.020
 2QP  plan-4  OAD  0.020
 2QP  plan-4  NAT  0.020
 2QP  plan-4  CAQ  0.020
 2QP  plan-4  H5   0.020
 2QP  plan-5  CA   0.020
 2QP  plan-5  N    0.020
 2QP  plan-5  CAZ  0.020
 2QP  plan-5  OAC  0.020
 2QP  plan-5  NAV  0.020
 2QP  plan-5  CBF  0.020
 2QP  plan-5  H16  0.020
 2QP  plan-5  H17  0.020
 2QP  plan-6  CA   0.020
 2QP  plan-6  C    0.020
 2QP  plan-6  OXT  0.020
 2QP  plan-6  O    0.020
 2QP  plan-6  H15  0.020

