# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 19:40:55 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  54  32  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.280  -4.7919   0.5872   0.2778
 2QP  CAK  C  CR16   0  -0.210  -6.1012   0.9286   0.5850
 2QP  CBB  C  CR6    0  -0.223  -7.1147   0.0173   0.3290
 2QP  IAG  I  I      0   0.068  -9.1029   0.5283   0.7791
 2QP  CAL  C  CR16   0  -0.213  -6.8360  -1.2291  -0.2150
 2QP  CAN  C  CR16   0  -0.259  -5.5218  -1.5607  -0.5037
 2QP  CBC  C  CR6    0  -0.034  -4.4906  -0.6541  -0.2754
 2QP  CBA  C  C      0   0.529  -3.0902  -1.0771  -0.5935
 2QP  OAD  O  O      0  -0.489  -2.7707  -2.2584  -0.5615
 2QP  NAT  N  NH1    0  -0.651  -2.2368  -0.0903  -0.9025
 2QP  CAQ  C  CH2    0  -0.245  -0.8394  -0.3101  -1.2141
 2QP  CAO  C  CH2    0  -0.460  -0.0130   0.9268  -0.8998
 2QP  CAP  C  CH2    0  -0.412   1.4603   0.7265  -1.2290
 2QP  CB   C  CH2    0  -0.452   2.2943   1.9620  -0.9148
 2QP  CA   C  CH1    0  -0.189   3.7745   1.8203  -1.2669
 2QP  C    C  C      0   0.404   4.5120   3.1665  -1.0505
 2QP  OXT  O  OC    -1  -0.622   4.1745   4.0876  -1.8230
 2QP  O    O  O      0  -0.599   5.3482   3.2265  -0.1323
 2QP  N    N  NH1    0  -0.668   4.3472   0.7245  -0.5190
 2QP  CAZ  C  C      0   0.741   5.5959   0.2730  -0.8235
 2QP  OAC  O  O      0  -0.563   6.1432   0.5126  -1.8960
 2QP  NAV  N  NH1    0  -0.664   6.1941  -0.4692   0.1505
 2QP  CBF  C  CH1    0  -0.190   7.3105  -1.3167  -0.1848
 2QP  CAY  C  C      0   0.406   6.9413  -2.5146  -1.0983
 2QP  OAF  O  O      0  -0.592   5.7361  -2.7283  -1.3114
 2QP  OAB  O  OC    -1  -0.619   7.9132  -3.1705  -1.5257
 2QP  CAS  C  CH2    0  -0.581   7.9589  -1.8353   1.1056
 2QP  CBD  C  CR5    0   0.413   8.3731  -0.7618   2.0421
 2QP  CAJ  C  CR15   0  -0.403   7.9931  -0.4467   3.3047
 2QP  CAH  C  CR15   0  -0.334   8.7462   0.7098   3.6803
 2QP  CAI  C  CR15   0  -0.021   9.5229   1.0076   2.6148
 2QP  OAW  O  O      0  -0.419   9.3057   0.1203   1.6184
 2QP  H1   H  HCR6   0   0.270  -4.0106   1.3013   0.5048
 2QP  H2   H  HCR6   0   0.286  -6.3117   1.8940   1.0240
 2QP  H3   H  HCR6   0   0.284  -7.6236  -1.9428  -0.4137
 2QP  H4   H  HCR6   0   0.271  -5.3027  -2.5350  -0.9195
 2QP  H5   H  HNH1   0   0.405  -2.6041   0.8305  -1.0846
 2QP  H6   H  HCH2   0   0.241  -0.4809  -1.1565  -0.6275
 2QP  H7   H  HCH2   0   0.233  -0.7205  -0.5807  -2.2688
 2QP  H8   H  HCH2   0   0.225  -0.4005   1.7822  -1.4639
 2QP  H9   H  HCH2   0   0.228  -0.1251   1.1751   0.1598
 2QP  H10  H  HCH2   0   0.222   1.8432  -0.1350  -0.6747
 2QP  H11  H  HCH2   0   0.214   1.5680   0.4785  -2.2905
 2QP  H12  H  HCH2   0   0.231   1.8979   2.8169  -1.4665
 2QP  H13  H  HCH2   0   0.215   2.1919   2.2115   0.1486
 2QP  H14  H  HCH1   0   0.225   3.8389   1.5725  -2.3302
 2QP  H16  H  HNH1   0   0.367   4.0991   0.7080   0.4591
 2QP  H17  H  HNH1   0   0.368   5.5914  -0.8223   0.8788
 2QP  H18  H  HCH1   0   0.239   8.0492  -0.7118  -0.7155
 2QP  H20  H  HCH2   0   0.256   7.2609  -2.4874   1.6389
 2QP  H21  H  HCH2   0   0.265   8.8142  -2.4557   0.8300
 2QP  H22  H  HCR5   0   0.254   7.2617  -0.9734   3.8966
 2QP  H23  H  HCR5   0   0.257   8.7106   1.2433   4.6165
 2QP  H24  H  HCR5   0   0.272  10.2482   1.7821   2.4246

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  deloc     1.242  0.020  1.242
 2QP  CAI  OAW  aromatic  1.352  0.020  1.352
 2QP  CAI  CAH  aromatic  1.352  0.020  1.352
 2QP  OAW  CBD  aromatic  1.352  0.020  1.352
 2QP  CAY  OAB  deloc     1.248  0.020  1.248
 2QP  CAY  CBF  single    1.551  0.020  1.551
 2QP  CAH  CAJ  aromatic  1.430  0.020  1.430
 2QP  CBD  CAJ  aromatic  1.356  0.020  1.356
 2QP  CBD  CAS  single    1.484  0.020  1.484
 2QP  CAS  CBF  single    1.535  0.020  1.535
 2QP  CBF  NAV  single    1.441  0.020  1.441
 2QP  OAC  CAZ  double    1.228  0.020  1.228
 2QP  NAV  CAZ  single    1.363  0.020  1.363
 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    1.523  0.020  1.523
 2QP  CB   CA   single    1.528  0.020  1.528
 2QP  CAQ  NAT  single    1.448  0.020  1.448
 2QP  NAT  CBA  single    1.341  0.020  1.341
 2QP  N    CA   single    1.445  0.020  1.445
 2QP  OAD  CBA  double    1.224  0.020  1.224
 2QP  CA   C    single    1.550  0.020  1.550
 2QP  CBA  CBC  single    1.497  0.020  1.497
 2QP  C    O    deloc     1.243  0.020  1.243
 2QP  C    OXT  deloc     1.249  0.020  1.249
 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    2.102  0.020  2.102
 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  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  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  121.02  3.000
 2QP  H1   CAM  CAK  118.18  3.000
 2QP  CBC  CAM  CAK  120.77  3.000
 2QP  H2   CAK  CBB  121.29  3.000
 2QP  H2   CAK  CAM  119.56  3.000
 2QP  CBB  CAK  CAM  119.15  3.000
 2QP  CAL  CBB  IAG  119.48  3.000
 2QP  IAG  CBB  CAK  119.48  3.000
 2QP  CAL  CBB  CAK  121.04  3.000
 2QP  H3   CAL  CAN  119.64  3.000
 2QP  H3   CAL  CBB  121.22  3.000
 2QP  CAN  CAL  CBB  119.13  3.000
 2QP  H4   CAN  CBC  119.98  3.000
 2QP  H4   CAN  CAL  119.18  3.000
 2QP  CBC  CAN  CAL  120.84  3.000
 2QP  CBA  CBC  CAN  118.31  3.000
 2QP  CAN  CBC  CAM  119.05  3.000
 2QP  CBA  CBC  CAM  122.61  3.000
 2QP  NAT  CBA  OAD  123.38  3.000
 2QP  OAD  CBA  CBC  120.74  3.000
 2QP  NAT  CBA  CBC  115.88  3.000
 2QP  H5   NAT  CAQ  116.83  3.000
 2QP  H5   NAT  CBA  118.82  3.000
 2QP  CAQ  NAT  CBA  123.50  3.000
 2QP  H7   CAQ  H6   106.90  3.000
 2QP  H7   CAQ  CAO  109.94  3.000
 2QP  H6   CAQ  CAO  109.97  3.000
 2QP  H7   CAQ  NAT  110.44  3.000
 2QP  H6   CAQ  NAT  108.62  3.000
 2QP  CAO  CAQ  NAT  110.88  3.000
 2QP  H9   CAO  H8   106.57  3.000
 2QP  H9   CAO  CAP  109.77  3.000
 2QP  H8   CAO  CAP  109.49  3.000
 2QP  H9   CAO  CAQ  109.22  3.000
 2QP  H8   CAO  CAQ  109.67  3.000
 2QP  CAP  CAO  CAQ  111.97  3.000
 2QP  H11  CAP  H10  106.17  3.000
 2QP  H11  CAP  CB   109.25  3.000
 2QP  H10  CAP  CB   110.04  3.000
 2QP  H11  CAP  CAO  109.53  3.000
 2QP  H10  CAP  CAO  109.43  3.000
 2QP  CB   CAP  CAO  112.23  3.000
 2QP  H13  CB   H12  106.13  3.000
 2QP  H13  CB   CA   109.56  3.000
 2QP  H12  CB   CA   107.93  3.000
 2QP  H13  CB   CAP  109.47  3.000
 2QP  H12  CB   CAP  109.39  3.000
 2QP  CA   CB   CAP  114.05  3.000
 2QP  H14  CA   N    107.94  3.000
 2QP  H14  CA   C    107.72  3.000
 2QP  N    CA   C    113.44  3.000
 2QP  H14  CA   CB   107.58  3.000
 2QP  C    CA   CB   110.37  3.000
 2QP  N    CA   CB   109.57  3.000
 2QP  O    C    OXT  127.09  3.000
 2QP  OXT  C    CA   115.20  3.000
 2QP  O    C    CA   117.70  3.000
 2QP  H16  N    CAZ  115.88  3.000
 2QP  H16  N    CA   114.62  3.000
 2QP  CAZ  N    CA   119.93  3.000
 2QP  NAV  CAZ  OAC  122.34  3.000
 2QP  NAV  CAZ  N    115.03  3.000
 2QP  OAC  CAZ  N    122.63  3.000
 2QP  H17  NAV  CBF  115.14  3.000
 2QP  H17  NAV  CAZ  116.37  3.000
 2QP  CBF  NAV  CAZ  119.60  3.000
 2QP  H18  CBF  CAS  108.05  3.000
 2QP  H18  CBF  CAY  107.61  3.000
 2QP  CAS  CBF  CAY  109.56  3.000
 2QP  H18  CBF  NAV  108.14  3.000
 2QP  CAS  CBF  NAV  109.29  3.000
 2QP  CAY  CBF  NAV  114.01  3.000
 2QP  OAB  CAY  OAF  127.33  3.000
 2QP  OAB  CAY  CBF  114.97  3.000
 2QP  OAF  CAY  CBF  117.69  3.000
 2QP  H21  CAS  H20  106.51  3.000
 2QP  H21  CAS  CBD  110.60  3.000
 2QP  H20  CAS  CBD  107.57  3.000
 2QP  H21  CAS  CBF  108.10  3.000
 2QP  H20  CAS  CBF  109.98  3.000
 2QP  CBD  CAS  CBF  113.84  3.000
 2QP  OAW  CBD  CAJ  109.49  3.000
 2QP  CAJ  CBD  CAS  132.68  3.000
 2QP  OAW  CBD  CAS  117.84  3.000
 2QP  H22  CAJ  CAH  127.44  3.000
 2QP  H22  CAJ  CBD  126.00  3.000
 2QP  CAH  CAJ  CBD  106.56  3.000
 2QP  H23  CAH  CAI  126.47  3.000
 2QP  H23  CAH  CAJ  127.65  3.000
 2QP  CAI  CAH  CAJ  105.88  3.000
 2QP  H24  CAI  OAW  116.72  3.000
 2QP  H24  CAI  CAH  133.15  3.000
 2QP  OAW  CAI  CAH  110.13  3.000
 2QP  CAI  OAW  CBD  107.94  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  Var_01    NAT  CBA  CBC  CAM   -29.11  30.0  2
 2QP  Var_02    OAW  CBD  CAS  CBF   -61.87  30.0  2
 2QP  Var_03    CAO  CAQ  NAT  CBA  -154.02  30.0  1
 2QP  Var_04    CAP  CAO  CAQ  NAT  -179.54  30.0  1
 2QP  Var_05    CB   CAP  CAO  CAQ  -179.93  30.0  3
 2QP  Var_06    CA   CB   CAP  CAO  -178.35  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-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

