# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 23:18:01 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: (2R)-[(4-carbamimidoylphenyl)amino]{3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl}ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc(OCC(C)(C)CN(C)C)c(F)c(c1)[C@@H](Nc2ccc(cc2)C(N)=N)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
 I26  I26  '(2R)-[(4-carbamimidoylphenyl)amino]{3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl}ethanoic acid'  ligand  64  32  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I26
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
 I26  O17   O  O      0  -0.586  -2.8413   1.2747  -2.4943
 I26  C15   C  C      0   0.409  -2.1217   0.2787  -2.3202
 I26  O16   O  OC    -1  -0.598  -1.7154  -0.5351  -3.1693
 I26  C13   C  CH1    0  -0.277  -1.6171   0.0146  -0.8684
 I26  N14   N  NH1    0  -0.676  -2.4201   0.6203   0.1668
 I26  C1    C  CR6    0   0.388  -3.7210   0.2583   0.3628
 I26  C6    C  CR16   0  -0.347  -4.5478   1.0428   1.1884
 I26  C4    C  CR16   0  -0.265  -5.8464   0.6704   1.4565
 I26  C3    C  CR6    0   0.008  -6.3915  -0.5062   0.9342
 I26  C18   C  C      0   0.322  -7.7902  -0.8784   1.2490
 I26  N20   N  NH2    0  -0.824  -8.1047  -2.1989   1.0584
 I26  N19   N  N      0  -0.662  -8.6096   0.0307   1.6246
 I26  C5    C  CR16   0  -0.284  -5.5770  -1.2768   0.1070
 I26  C2    C  CR16   0  -0.337  -4.2741  -0.9088  -0.1843
 I26  C11   C  CR6    0  -0.059  -0.2022   0.5256  -0.7586
 I26  C8    C  CR6    0   0.388   0.8466  -0.3015  -0.4209
 I26  C9    C  CR16   0  -0.364   0.0829   1.8722  -1.0025
 I26  C10   C  CR6    0   0.153   1.3724   2.3674  -0.9009
 I26  C21   C  CH2    0  -0.506   1.6536   3.8298  -1.1126
 I26  C22   C  CH3    0  -0.653   1.4967   4.6337   0.1768
 I26  C12   C  CR16   0  -0.445   2.4119   1.5014  -0.5575
 I26  C7    C  CR6    0   0.275   2.1633   0.1564  -0.3182
 I26  O23   O  O2     0  -0.469   3.0842  -0.7619   0.0075
 I26  C24   C  CH2    0  -0.149   4.4431  -0.3630   0.0738
 I26  C25   C  CT     0  -0.126   5.3099  -1.5691   0.4161
 I26  C26   C  CH3    0  -0.651   4.9169  -2.1377   1.7783
 I26  C27   C  CH3    0  -0.648   5.1855  -2.6462  -0.6613
 I26  C28   C  CH2    0  -0.262   6.7717  -1.0845   0.4327
 I26  N29   N  NT     0  -0.406   7.0473  -0.0488   1.4186
 I26  C31   C  CH3    0  -0.524   7.9084  -0.4940   2.4911
 I26  C30   C  CH3    0  -0.523   7.5254   1.1879   0.8422
 I26  F20   F  F      0  -0.310   0.6308  -1.6065  -0.1758
 I26  H13   H  HCH1   0   0.254  -1.6148  -1.0656  -0.7092
 I26  H14   H  HNH1   0   0.382  -2.2090   1.5823   0.3819
 I26  H6    H  HCR6   0   0.253  -4.1526   1.9534   1.6237
 I26  H2    H  HCR6   0   0.262  -3.6978  -1.5380  -0.8482
 I26  H4    H  HCR6   0   0.247  -6.4559   1.2960   2.0953
 I26  H5    H  HCR6   0   0.249  -5.9592  -2.1787  -0.3552
 I26  H19   H  H      0   0.317  -9.5186  -0.3656   1.8480
 I26  H201  H  HNH2   0   0.390  -7.3743  -2.8783   1.1962
 I26  H202  H  HNH2   0   0.386  -8.9961  -2.5072   1.4136
 I26  H9    H  HCR6   0   0.247  -0.7236   2.5360  -1.2937
 I26  H211  H  HCH2   0   0.239   2.6678   3.9584  -1.4972
 I26  H212  H  HCH2   0   0.241   0.9786   4.2280  -1.8734
 I26  H12   H  HCR6   0   0.276   3.4179   1.8948  -0.4842
 I26  H221  H  HCH3   0   0.231   1.7130   5.6892   0.0074
 I26  H222  H  HCH3   0   0.226   0.4805   4.5574   0.5656
 I26  H223  H  HCH3   0   0.225   2.1765   4.2726   0.9497
 I26  H241  H  HCH2   0   0.221   4.7545   0.0603  -0.8909
 I26  H242  H  HCH2   0   0.232   4.5744   0.4086   0.8408
 I26  H261  H  HCH3   0   0.234   3.8926  -2.5114   1.7756
 I26  H262  H  HCH3   0   0.222   5.5672  -2.9715   2.0522
 I26  H263  H  HCH3   0   0.228   4.9967  -1.3803   2.5591
 I26  H271  H  HCH3   0   0.222   5.4648  -2.2613  -1.6450
 I26  H272  H  HCH3   0   0.226   5.8439  -3.4877  -0.4364
 I26  H273  H  HCH3   0   0.236   4.1696  -3.0350  -0.7312
 I26  H281  H  HCH2   0   0.229   7.4176  -1.9560   0.5975
 I26  H282  H  HCH2   0   0.228   7.0236  -0.7218  -0.5712
 I26  H311  H  HCH3   0   0.193   8.9375  -0.7082   2.1623
 I26  H312  H  HCH3   0   0.228   7.9634   0.2692   3.2697
 I26  H313  H  HCH3   0   0.234   7.5124  -1.4001   2.9495
 I26  H301  H  HCH3   0   0.229   6.8440   1.5401   0.0667
 I26  H302  H  HCH3   0   0.229   7.5725   1.9631   1.6091
 I26  H303  H  HCH3   0   0.194   8.5270   1.1059   0.3912

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
 I26  O17  C15   deloc     1.241  0.020  1.241
 I26  C15  C13   single    1.560  0.020  1.560
 I26  C15  O16   deloc     1.244  0.020  1.244
 I26  C13  H13   single    0.970  0.020  1.090
 I26  C13  N14   single    1.443  0.020  1.443
 I26  C13  C11   single    1.508  0.020  1.508
 I26  N14  C1    single    1.364  0.020  1.364
 I26  N14  H14   single    0.890  0.020  1.040
 I26  C1   C6    aromatic  1.407  0.020  1.407
 I26  C1   C2    aromatic  1.403  0.020  1.403
 I26  C6   C4    aromatic  1.377  0.020  1.377
 I26  C6   H6    single    0.930  0.020  1.080
 I26  C4   C3    aromatic  1.398  0.020  1.398
 I26  C4   H4    single    0.930  0.020  1.080
 I26  C3   C18   single    1.481  0.020  1.481
 I26  C3   C5    aromatic  1.393  0.020  1.393
 I26  C18  N19   double    1.280  0.020  1.280
 I26  C18  N20   single    1.371  0.020  1.371
 I26  N20  H201  single    0.890  0.020  1.040
 I26  N20  H202  single    0.890  0.020  1.040
 I26  N19  H19   single    0.890  0.020  1.040
 I26  C5   C2    aromatic  1.385  0.020  1.385
 I26  C5   H5    single    0.930  0.020  1.080
 I26  C2   H2    single    0.930  0.020  1.080
 I26  C11  C8    aromatic  1.378  0.020  1.378
 I26  C11  C9    aromatic  1.398  0.020  1.398
 I26  C8   C7    aromatic  1.398  0.020  1.398
 I26  C8   F20   single    1.345  0.020  1.345
 I26  C9   C10   aromatic  1.385  0.020  1.385
 I26  C9   H9    single    0.930  0.020  1.080
 I26  C10  C21   single    1.504  0.020  1.504
 I26  C10  C12   aromatic  1.396  0.020  1.396
 I26  C21  C22   single    1.528  0.020  1.528
 I26  C21  H211  single    0.970  0.020  1.090
 I26  C21  H212  single    0.970  0.020  1.090
 I26  C22  H221  single    0.970  0.020  1.090
 I26  C22  H222  single    0.970  0.020  1.090
 I26  C22  H223  single    0.970  0.020  1.090
 I26  C12  C7    aromatic  1.389  0.020  1.389
 I26  C12  H12   single    0.930  0.020  1.080
 I26  C7   O23   single    1.341  0.020  1.341
 I26  O23  C24   single    1.418  0.020  1.418
 I26  C24  C25   single    1.524  0.020  1.524
 I26  C24  H241  single    0.970  0.020  1.090
 I26  C24  H242  single    0.970  0.020  1.090
 I26  C25  C26   single    1.528  0.020  1.528
 I26  C25  C27   single    1.529  0.020  1.529
 I26  C25  C28   single    1.540  0.020  1.540
 I26  C26  H261  single    0.970  0.020  1.090
 I26  C26  H262  single    0.970  0.020  1.090
 I26  C26  H263  single    0.970  0.020  1.090
 I26  C27  H271  single    0.970  0.020  1.090
 I26  C27  H272  single    0.970  0.020  1.090
 I26  C27  H273  single    0.970  0.020  1.090
 I26  C28  N29   single    1.456  0.020  1.456
 I26  C28  H281  single    0.970  0.020  1.090
 I26  C28  H282  single    0.970  0.020  1.090
 I26  N29  C31   single    1.446  0.020  1.446
 I26  N29  C30   single    1.446  0.020  1.446
 I26  C31  H311  single    0.970  0.020  1.090
 I26  C31  H312  single    0.970  0.020  1.090
 I26  C31  H313  single    0.970  0.020  1.090
 I26  C30  H301  single    0.970  0.020  1.090
 I26  C30  H302  single    0.970  0.020  1.090
 I26  C30  H303  single    0.970  0.020  1.090

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
 I26  C13   C15  O16   114.76  3.000
 I26  O16   C15  O17   128.21  3.000
 I26  C13   C15  O17   117.01  3.000
 I26  H13   C13  C11   108.82  3.000
 I26  C11   C13  N14   109.12  3.000
 I26  H13   C13  N14   108.17  3.000
 I26  C11   C13  C15   108.29  3.000
 I26  N14   C13  C15   114.62  3.000
 I26  H13   C13  C15   107.69  3.000
 I26  H14   N14  C1    114.97  3.000
 I26  H14   N14  C13   115.91  3.000
 I26  C1    N14  C13   121.48  3.000
 I26  C2    C1   C6    117.45  3.000
 I26  C2    C1   N14   122.73  3.000
 I26  C6    C1   N14   119.77  3.000
 I26  H6    C6   C4    119.52  3.000
 I26  H6    C6   C1    119.32  3.000
 I26  C4    C6   C1    121.16  3.000
 I26  H4    C4   C3    119.18  3.000
 I26  H4    C4   C6    119.32  3.000
 I26  C3    C4   C6    121.50  3.000
 I26  C5    C3   C18   122.62  3.000
 I26  C5    C3   C4    117.35  3.000
 I26  C18   C3   C4    120.02  3.000
 I26  N19   C18  N20   125.32  3.000
 I26  N20   C18  C3    115.41  3.000
 I26  N19   C18  C3    119.23  3.000
 I26  H202  N20  H201  112.76  3.000
 I26  H202  N20  C18   116.65  3.000
 I26  H201  N20  C18   117.68  3.000
 I26  H19   N19  C18   111.10  3.000
 I26  H5    C5   C2    117.62  3.000
 I26  H5    C5   C3    120.51  3.000
 I26  C2    C5   C3    121.86  3.000
 I26  H2    C2   C5    118.42  3.000
 I26  H2    C2   C1    120.90  3.000
 I26  C5    C2   C1    120.67  3.000
 I26  C9    C11  C8    117.76  3.000
 I26  C9    C11  C13   120.33  3.000
 I26  C8    C11  C13   121.91  3.000
 I26  F20   C8   C7    117.10  3.000
 I26  F20   C8   C11   120.32  3.000
 I26  C7    C8   C11   122.58  3.000
 I26  H9    C9   C10   119.56  3.000
 I26  H9    C9   C11   119.01  3.000
 I26  C10   C9   C11   121.43  3.000
 I26  C12   C10  C21   119.91  3.000
 I26  C12   C10  C9    119.31  3.000
 I26  C21   C10  C9    120.75  3.000
 I26  H212  C21  H211  106.59  3.000
 I26  H212  C21  C22   109.43  3.000
 I26  H211  C21  C22   109.31  3.000
 I26  H212  C21  C10   109.69  3.000
 I26  H211  C21  C10   109.73  3.000
 I26  C22   C21  C10   111.94  3.000
 I26  H223  C22  H222  107.75  3.000
 I26  H223  C22  H221  107.86  3.000
 I26  H222  C22  H221  107.93  3.000
 I26  H223  C22  C21   111.09  3.000
 I26  H222  C22  C21   111.09  3.000
 I26  H221  C22  C21   110.97  3.000
 I26  H12   C12  C7    120.44  3.000
 I26  H12   C12  C10   118.90  3.000
 I26  C7    C12  C10   120.66  3.000
 I26  O23   C7   C12   125.61  3.000
 I26  O23   C7   C8    116.14  3.000
 I26  C12   C7   C8    118.25  3.000
 I26  C24   O23  C7    118.49  3.000
 I26  H242  C24  H241  108.02  3.000
 I26  H242  C24  C25   109.38  3.000
 I26  H241  C24  C25   109.93  3.000
 I26  H242  C24  O23   110.22  3.000
 I26  H241  C24  O23   109.81  3.000
 I26  C25   C24  O23   109.45  3.000
 I26  C28   C25  C27   107.86  3.000
 I26  C28   C25  C26   110.59  3.000
 I26  C27   C25  C26   110.20  3.000
 I26  C28   C25  C24   107.05  3.000
 I26  C27   C25  C24   110.67  3.000
 I26  C26   C25  C24   110.39  3.000
 I26  H263  C26  H262  107.88  3.000
 I26  H263  C26  H261  107.97  3.000
 I26  H262  C26  H261  107.35  3.000
 I26  H263  C26  C25   111.17  3.000
 I26  H262  C26  C25   110.77  3.000
 I26  H261  C26  C25   111.54  3.000
 I26  H273  C27  H272  107.48  3.000
 I26  H273  C27  H271  107.84  3.000
 I26  H272  C27  H271  107.63  3.000
 I26  H273  C27  C25   111.86  3.000
 I26  H272  C27  C25   110.41  3.000
 I26  H271  C27  C25   111.44  3.000
 I26  H282  C28  H281  105.36  3.000
 I26  H282  C28  N29   109.94  3.000
 I26  H281  C28  N29   110.60  3.000
 I26  H282  C28  C25   108.19  3.000
 I26  H281  C28  C25   108.08  3.000
 I26  N29   C28  C25   114.25  3.000
 I26  C30   N29  C31   111.24  3.000
 I26  C30   N29  C28   113.64  3.000
 I26  C31   N29  C28   113.33  3.000
 I26  H313  C31  H312  107.43  3.000
 I26  H313  C31  H311  107.66  3.000
 I26  H312  C31  H311  107.57  3.000
 I26  H313  C31  N29   110.58  3.000
 I26  H312  C31  N29   110.11  3.000
 I26  H311  C31  N29   113.26  3.000
 I26  H303  C30  H302  107.54  3.000
 I26  H303  C30  H301  107.52  3.000
 I26  H302  C30  H301  107.29  3.000
 I26  H303  C30  N29   113.59  3.000
 I26  H302  C30  N29   109.98  3.000
 I26  H301  C30  N29   110.67  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
 I26  CONST_01  C3    C4   C6   C1      0.00   0.0  0
 I26  CONST_02  C3    C5   C2   C1      0.00   0.0  0
 I26  CONST_03  C5    C2   C1   C6      0.00   0.0  0
 I26  CONST_04  C5    C3   C4   C6      0.00   0.0  0
 I26  CONST_05  C2    C1   C6   C4      0.00   0.0  0
 I26  CONST_06  C2    C5   C3   C4      0.00   0.0  0
 I26  CONST_07  C12   C7   C8   C11     0.00   0.0  0
 I26  CONST_08  C12   C10  C9   C11     0.00   0.0  0
 I26  CONST_09  C10   C9   C11  C8      0.00   0.0  0
 I26  CONST_10  C10   C12  C7   C8      0.00   0.0  0
 I26  CONST_11  C7    C8   C11  C9      0.00   0.0  0
 I26  CONST_12  C7    C12  C10  C9      0.00   0.0  0
 I26  CONST_13  C7    C8   C11  C13   180.00   0.0  0
 I26  CONST_14  C10   C9   C11  C13   180.00   0.0  0
 I26  CONST_15  C4    C6   C1   N14   180.00   0.0  0
 I26  CONST_16  C5    C2   C1   N14   180.00   0.0  0
 I26  CONST_17  C18   C3   C4   C6    180.00   0.0  0
 I26  CONST_18  C2    C5   C3   C18   180.00   0.0  0
 I26  CONST_19  O23   C7   C8   C11   180.00   0.0  0
 I26  CONST_20  C21   C10  C9   C11   180.00   0.0  0
 I26  CONST_21  F20   C8   C11  C9    180.00   0.0  0
 I26  CONST_22  O23   C7   C12  C10   180.00   0.0  0
 I26  CONST_23  C7    C12  C10  C21   180.00   0.0  0
 I26  CONST_24  F20   C8   C7   C12   180.00   0.0  0
 I26  CONST_25  H4    C4   C6   C1    180.00   0.0  0
 I26  CONST_26  H5    C5   C2   C1    180.00   0.0  0
 I26  CONST_27  H2    C2   C1   C6    180.00   0.0  0
 I26  CONST_28  H6    C6   C4   C3    180.00   0.0  0
 I26  CONST_29  H9    C9   C11  C8    180.00   0.0  0
 I26  CONST_30  H12   C12  C7   C8    180.00   0.0  0
 I26  CONST_31  C6    C1   N14  C13   180.00   0.0  0
 I26  CONST_34  H19   N19  C18  C3    180.00   0.0  0
 I26  CONST_36  H202  N20  C18  C3    180.00   0.0  0
 I26  Var_01    N19   C18  C3   C4     21.71  30.0  2
 I26  Var_02    C22   C21  C10  C9     87.36  30.0  2
 I26  Var_03    C25   C24  O23  C7   -178.27  30.0  3
 I26  Var_04    H221  C22  C21  C10   179.47  30.0  3
 I26  Var_05    C26   C25  C24  O23   -61.21  30.0  3
 I26  Var_06    N29   C28  C25  C24    60.93  30.0  3
 I26  Var_07    C31   N29  C28  C25   112.01  30.0  3
 I26  Var_08    H261  C26  C25  C24    63.32  30.0  3
 I26  Var_09    H271  C27  C25  C24    57.76  30.0  3
 I26  Var_10    H311  C31  N29  C28    67.71  30.0  3
 I26  Var_11    H301  C30  N29  C28    53.36  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
 I26  chir_01  C13  C15  N14  C11  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
 I26  plan-1  N14   0.020
 I26  plan-1  C1    0.020
 I26  plan-1  C6    0.020
 I26  plan-1  C4    0.020
 I26  plan-1  C3    0.020
 I26  plan-1  C18   0.020
 I26  plan-1  C5    0.020
 I26  plan-1  C2    0.020
 I26  plan-1  H6    0.020
 I26  plan-1  H2    0.020
 I26  plan-1  H4    0.020
 I26  plan-1  H5    0.020
 I26  plan-2  C13   0.020
 I26  plan-2  C11   0.020
 I26  plan-2  C8    0.020
 I26  plan-2  C9    0.020
 I26  plan-2  C10   0.020
 I26  plan-2  C21   0.020
 I26  plan-2  C12   0.020
 I26  plan-2  C7    0.020
 I26  plan-2  O23   0.020
 I26  plan-2  F20   0.020
 I26  plan-2  H9    0.020
 I26  plan-2  H12   0.020
 I26  plan-3  C13   0.020
 I26  plan-3  N14   0.020
 I26  plan-3  C1    0.020
 I26  plan-3  H14   0.020
 I26  plan-4  C3    0.020
 I26  plan-4  C18   0.020
 I26  plan-4  N20   0.020
 I26  plan-4  N19   0.020
 I26  plan-4  H19   0.020
 I26  plan-4  H201  0.020
 I26  plan-4  H202  0.020
 I26  plan-5  O17   0.020
 I26  plan-5  C15   0.020
 I26  plan-5  O16   0.020
 I26  plan-5  C13   0.020

