# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 08:37:34 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: N~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-L-alpha-glutamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccc(cc2)c3ccccc3
#
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
 E3P  E3P  N~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-L-alpha-glutamine  ligand  57  32  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_E3P
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
 E3P  C1    C  C      0   0.418  -7.6057   3.2057   0.4938
 E3P  N1    N  NH1    0  -0.640  -4.9704  -0.3068  -0.2078
 E3P  C2    C  CH2    0  -0.585  -6.8353   1.8816   0.6625
 E3P  O2    O  O      0  -0.504  -4.5040  -2.3863   0.4956
 E3P  C3    C  CH2    0  -0.451  -7.1173   0.8342  -0.4037
 E3P  C4    C  CH1    0  -0.179  -6.3967  -0.4910  -0.1454
 E3P  C5    C  C      0   0.517  -6.8460  -1.5259  -1.1782
 E3P  O5    O  O      0  -0.489  -6.2856  -1.6462  -2.2558
 E3P  O6    O  O      0  -0.606  -8.4874   3.2556  -0.3854
 E3P  C7    C  CH2    0  -0.568  -2.6485  -0.9805  -0.0844
 E3P  O7    O  OC    -1  -0.628  -7.2820   4.1240   1.2746
 E3P  C8    C  CH2    0  -0.510  -1.8217  -1.4295   1.1233
 E3P  C9    C  CR6    0   0.117  -0.3601  -1.1457   0.9255
 E3P  C10   C  CR16   0  -0.293   0.4743  -2.0794   0.3165
 E3P  C11   C  CR16   0  -0.296   1.8174  -1.8105   0.1057
 E3P  C12   C  CR6    0   0.075   2.3755  -0.5924   0.4962
 E3P  C13   C  CR16   0  -0.296   1.5382   0.3447   1.1034
 E3P  C14   C  CR16   0  -0.293   0.1954   0.0711   1.3127
 E3P  C15   C  CR6    0   0.077   6.5516   0.2328  -0.1261
 E3P  C16   C  CR16   0  -0.296   5.5920   1.2390  -0.2501
 E3P  C17   C  CR16   0  -0.298   4.2478   0.9737  -0.0510
 E3P  C19   C  CR6    0   0.080   3.8070  -0.3086   0.2811
 E3P  C35   C  CR16   0  -0.298   4.7669  -1.3145   0.4052
 E3P  C36   C  CR16   0  -0.296   6.1108  -1.0493   0.2057
 E3P  C37   C  CR6    0   0.091   7.9847   0.5144  -0.3381
 E3P  C38   C  CR16   0  -0.312   8.5424   1.7303   0.0627
 E3P  C39   C  CR16   0  -0.240   9.8900   1.9940  -0.1341
 E3P  C40   C  CR16   0  -0.267  10.7080   1.0467  -0.7358
 E3P  C41   C  CR16   0  -0.240  10.1655  -0.1664  -1.1392
 E3P  C42   C  CR16   0  -0.312   8.8177  -0.4292  -0.9429
 E3P  HN1   H  HNH1   0   0.403  -4.6120   0.5502  -0.5973
 E3P  H2    H  HCH2   0   0.225  -5.7667   2.1117   0.7085
 E3P  H2A   H  HCH2   0   0.231  -7.0827   1.4715   1.6489
 E3P  H3    H  HCH2   0   0.245  -8.1892   0.6374  -0.4460
 E3P  H3A   H  HCH2   0   0.233  -6.8352   1.2074  -1.3930
 E3P  HN3   H  HNH2   0   0.407  -8.3406  -2.1426   0.0916
 E3P  HN3A  H  HNH2   0   0.402  -8.3403  -2.8960  -1.4531
 E3P  H4    H  HCH1   0   0.262  -6.6657  -0.8458   0.8559
 E3P  H7    H  HCH2   0   0.275  -2.3013  -1.5056  -0.9796
 E3P  H7A   H  HCH2   0   0.261  -2.4941   0.0844  -0.2696
 E3P  H8    H  HCH2   0   0.255  -2.1805  -0.9147   2.0177
 E3P  H8A   H  HCH2   0   0.254  -1.9750  -2.4970   1.2880
 E3P  H10   H  HCR6   0   0.249   0.0692  -3.0329  -0.0021
 E3P  H11   H  HCR6   0   0.252   2.4324  -2.5552  -0.3846
 E3P  H13   H  HCR6   0   0.252   1.9414   1.2913   1.4417
 E3P  H14   H  HCR6   0   0.249  -0.4256   0.8136   1.8006
 E3P  H35   H  HCR6   0   0.255   4.4671  -2.3152   0.6897
 E3P  H36   H  HCR6   0   0.255   6.8281  -1.8492   0.3401
 E3P  H38   H  HCR6   0   0.254   7.9242   2.4723   0.5528
 E3P  H39   H  HCR6   0   0.258  10.3024   2.9398   0.1928
 E3P  H40   H  HCR6   0   0.257  11.7594   1.2519  -0.8894
 E3P  H41   H  HCR6   0   0.258  10.7913  -0.9101  -1.6157
 E3P  H42   H  HCR6   0   0.254   8.4072  -1.3719  -1.2829
 E3P  N3    N  NH2    0  -0.801  -7.9276  -2.2300  -0.8208
 E3P  H16   H  HCR6   0   0.255   5.8918   2.2400  -0.5336
 E3P  C6    C  C      0   0.568  -4.1163  -1.2965   0.0943
 E3P  H17   H  HCR6   0   0.255   3.5303   1.7736  -0.1847

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
 E3P  C2   C1    single    1.541  0.020  1.541
 E3P  C1   O6    deloc     1.246  0.020  1.246
 E3P  C1   O7    deloc     1.248  0.020  1.248
 E3P  C6   N1    single    1.342  0.020  1.342
 E3P  C4   N1    single    1.440  0.020  1.440
 E3P  N1   HN1   single    0.860  0.020  1.020
 E3P  C3   C2    single    1.521  0.020  1.521
 E3P  C2   H2    single    0.970  0.020  1.090
 E3P  C2   H2A   single    0.970  0.020  1.090
 E3P  O2   C6    double    1.224  0.020  1.224
 E3P  C4   C3    single    1.530  0.020  1.530
 E3P  C3   H3    single    0.970  0.020  1.090
 E3P  C3   H3A   single    0.970  0.020  1.090
 E3P  N3   C5    single    1.339  0.020  1.339
 E3P  N3   HN3   single    0.860  0.020  1.020
 E3P  N3   HN3A  single    0.860  0.020  1.020
 E3P  C5   C4    single    1.530  0.020  1.530
 E3P  C4   H4    single    0.970  0.020  1.090
 E3P  C5   O5    double    1.221  0.020  1.221
 E3P  C6   C7    single    1.512  0.020  1.512
 E3P  C7   C8    single    1.531  0.020  1.531
 E3P  C7   H7    single    0.970  0.020  1.090
 E3P  C7   H7A   single    0.970  0.020  1.090
 E3P  C8   C9    single    1.502  0.020  1.502
 E3P  C8   H8    single    0.970  0.020  1.090
 E3P  C8   H8A   single    0.970  0.020  1.090
 E3P  C10  C9    aromatic  1.392  0.020  1.392
 E3P  C9   C14   aromatic  1.393  0.020  1.393
 E3P  C10  C11   aromatic  1.386  0.020  1.386
 E3P  C10  H10   single    0.930  0.020  1.080
 E3P  C11  C12   aromatic  1.396  0.020  1.396
 E3P  C11  H11   single    0.930  0.020  1.080
 E3P  C12  C13   aromatic  1.396  0.020  1.396
 E3P  C12  C19   single    1.475  0.020  1.475
 E3P  C14  C13   aromatic  1.386  0.020  1.386
 E3P  C13  H13   single    0.930  0.020  1.080
 E3P  C14  H14   single    0.930  0.020  1.080
 E3P  C36  C15   aromatic  1.396  0.020  1.396
 E3P  C15  C16   aromatic  1.396  0.020  1.396
 E3P  C15  C37   single    1.476  0.020  1.476
 E3P  C17  C16   aromatic  1.385  0.020  1.385
 E3P  C16  H16   single    0.930  0.020  1.080
 E3P  C19  C17   aromatic  1.396  0.020  1.396
 E3P  C17  H17   single    0.930  0.020  1.080
 E3P  C35  C19   aromatic  1.396  0.020  1.396
 E3P  C35  C36   aromatic  1.384  0.020  1.384
 E3P  C35  H35   single    0.930  0.020  1.080
 E3P  C36  H36   single    0.930  0.020  1.080
 E3P  C38  C37   aromatic  1.396  0.020  1.396
 E3P  C37  C42   aromatic  1.396  0.020  1.396
 E3P  C38  C39   aromatic  1.387  0.020  1.387
 E3P  C38  H38   single    0.930  0.020  1.080
 E3P  C39  C40   aromatic  1.389  0.020  1.389
 E3P  C39  H39   single    0.930  0.020  1.080
 E3P  C40  C41   aromatic  1.389  0.020  1.389
 E3P  C40  H40   single    0.930  0.020  1.080
 E3P  C42  C41   aromatic  1.387  0.020  1.387
 E3P  C41  H41   single    0.930  0.020  1.080
 E3P  C42  H42   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
 E3P  O7    C1   O6   126.54  3.000
 E3P  O7    C1   C2   115.72  3.000
 E3P  O6    C1   C2   117.73  3.000
 E3P  HN1   N1   C6   119.22  3.000
 E3P  HN1   N1   C4   118.57  3.000
 E3P  C6    N1   C4   121.77  3.000
 E3P  H2A   C2   H2   105.14  3.000
 E3P  H2A   C2   C3   109.34  3.000
 E3P  H2    C2   C3   110.81  3.000
 E3P  H2A   C2   C1   107.88  3.000
 E3P  H2    C2   C1   108.19  3.000
 E3P  C3    C2   C1   114.98  3.000
 E3P  H3A   C3   H3   106.25  3.000
 E3P  H3A   C3   C4   109.06  3.000
 E3P  H3    C3   C4   108.24  3.000
 E3P  H3A   C3   C2   110.56  3.000
 E3P  H3    C3   C2   109.49  3.000
 E3P  C4    C3   C2   113.00  3.000
 E3P  H4    C4   C5   109.01  3.000
 E3P  H4    C4   C3   108.60  3.000
 E3P  C5    C4   C3   109.49  3.000
 E3P  H4    C4   N1   108.92  3.000
 E3P  C5    C4   N1   110.39  3.000
 E3P  C3    C4   N1   110.39  3.000
 E3P  O5    C5   C4   121.87  3.000
 E3P  O5    C5   N3   123.68  3.000
 E3P  C4    C5   N3   114.38  3.000
 E3P  H7A   C7   H7   106.52  3.000
 E3P  H7A   C7   C8   110.09  3.000
 E3P  H7    C7   C8   109.47  3.000
 E3P  H7A   C7   C6   111.17  3.000
 E3P  H7    C7   C6   107.71  3.000
 E3P  C8    C7   C6   111.70  3.000
 E3P  H8A   C8   H8   106.94  3.000
 E3P  H8A   C8   C9   109.97  3.000
 E3P  H8    C8   C9   109.77  3.000
 E3P  H8A   C8   C7   109.28  3.000
 E3P  H8    C8   C7   109.29  3.000
 E3P  C9    C8   C7   111.48  3.000
 E3P  C14   C9   C10  117.94  3.000
 E3P  C14   C9   C8   121.11  3.000
 E3P  C10   C9   C8   120.93  3.000
 E3P  H10   C10  C11  119.22  3.000
 E3P  H10   C10  C9   119.64  3.000
 E3P  C11   C10  C9   121.14  3.000
 E3P  H11   C11  C12  119.97  3.000
 E3P  H11   C11  C10  119.07  3.000
 E3P  C12   C11  C10  120.95  3.000
 E3P  C19   C12  C13  121.10  3.000
 E3P  C19   C12  C11  121.01  3.000
 E3P  C13   C12  C11  117.89  3.000
 E3P  H13   C13  C14  119.07  3.000
 E3P  H13   C13  C12  119.96  3.000
 E3P  C14   C13  C12  120.95  3.000
 E3P  H14   C14  C13  119.19  3.000
 E3P  H14   C14  C9   119.68  3.000
 E3P  C13   C14  C9   121.13  3.000
 E3P  C37   C15  C36  121.07  3.000
 E3P  C37   C15  C16  121.15  3.000
 E3P  C36   C15  C16  117.79  3.000
 E3P  H16   C16  C17  118.92  3.000
 E3P  H16   C16  C15  119.96  3.000
 E3P  C17   C16  C15  121.10  3.000
 E3P  H17   C17  C19  119.91  3.000
 E3P  H17   C17  C16  118.95  3.000
 E3P  C19   C17  C16  121.12  3.000
 E3P  C35   C19  C17  117.77  3.000
 E3P  C35   C19  C12  121.04  3.000
 E3P  C17   C19  C12  121.18  3.000
 E3P  H35   C35  C36  118.93  3.000
 E3P  H35   C35  C19  119.94  3.000
 E3P  C36   C35  C19  121.11  3.000
 E3P  H36   C36  C35  118.93  3.000
 E3P  H36   C36  C15  119.93  3.000
 E3P  C35   C36  C15  121.12  3.000
 E3P  C42   C37  C38  118.32  3.000
 E3P  C42   C37  C15  120.83  3.000
 E3P  C38   C37  C15  120.85  3.000
 E3P  H38   C38  C39  119.24  3.000
 E3P  H38   C38  C37  119.89  3.000
 E3P  C39   C38  C37  120.85  3.000
 E3P  H39   C39  C40  120.16  3.000
 E3P  H39   C39  C38  119.57  3.000
 E3P  C40   C39  C38  120.26  3.000
 E3P  H40   C40  C41  120.26  3.000
 E3P  H40   C40  C39  120.29  3.000
 E3P  C41   C40  C39  119.45  3.000
 E3P  H41   C41  C42  119.60  3.000
 E3P  H41   C41  C40  120.14  3.000
 E3P  C42   C41  C40  120.26  3.000
 E3P  H42   C42  C41  119.26  3.000
 E3P  H42   C42  C37  119.88  3.000
 E3P  C41   C42  C37  120.85  3.000
 E3P  HN3A  N3   HN3  117.33  3.000
 E3P  HN3A  N3   C5   120.75  3.000
 E3P  HN3   N3   C5   121.89  3.000
 E3P  C7    C6   O2   122.15  3.000
 E3P  C7    C6   N1   115.92  3.000
 E3P  O2    C6   N1   121.93  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
 E3P  CONST_01  C12   C11  C10  C9      0.00   0.0  0
 E3P  CONST_02  C12   C13  C14  C9      0.00   0.0  0
 E3P  CONST_03  C13   C14  C9   C10     0.00   0.0  0
 E3P  CONST_04  C13   C12  C11  C10     0.00   0.0  0
 E3P  CONST_05  C19   C12  C11  C10   180.00   0.0  0
 E3P  CONST_06  C14   C9   C10  C11     0.00   0.0  0
 E3P  CONST_07  C14   C13  C12  C11     0.00   0.0  0
 E3P  CONST_10  C16   C17  C19  C12   180.00   0.0  0
 E3P  CONST_11  C36   C35  C19  C12   180.00   0.0  0
 E3P  CONST_14  C19   C12  C13  C14   180.00   0.0  0
 E3P  CONST_15  C19   C35  C36  C15     0.00   0.0  0
 E3P  CONST_16  C19   C17  C16  C15     0.00   0.0  0
 E3P  CONST_17  C39   C38  C37  C15   180.00   0.0  0
 E3P  CONST_18  C41   C42  C37  C15   180.00   0.0  0
 E3P  CONST_19  C35   C36  C15  C16     0.00   0.0  0
 E3P  CONST_22  C35   C19  C17  C16     0.00   0.0  0
 E3P  CONST_23  C36   C15  C16  C17     0.00   0.0  0
 E3P  CONST_24  C37   C15  C16  C17   180.00   0.0  0
 E3P  CONST_25  C36   C35  C19  C17     0.00   0.0  0
 E3P  CONST_26  C37   C15  C36  C35   180.00   0.0  0
 E3P  CONST_29  C40   C39  C38  C37     0.00   0.0  0
 E3P  CONST_30  C40   C41  C42  C37     0.00   0.0  0
 E3P  CONST_31  C41   C42  C37  C38     0.00   0.0  0
 E3P  CONST_32  C41   C40  C39  C38     0.00   0.0  0
 E3P  CONST_33  C42   C37  C38  C39     0.00   0.0  0
 E3P  CONST_34  C42   C41  C40  C39     0.00   0.0  0
 E3P  CONST_35  C11   C10  C9   C8    180.00   0.0  0
 E3P  CONST_36  C13   C14  C9   C8    180.00   0.0  0
 E3P  CONST_37  H11   C11  C10  C9    180.00   0.0  0
 E3P  CONST_38  H13   C13  C14  C9    180.00   0.0  0
 E3P  CONST_39  H14   C14  C9   C10   180.00   0.0  0
 E3P  CONST_40  H10   C10  C11  C12   180.00   0.0  0
 E3P  CONST_41  H17   C17  C19  C12     0.00   0.0  0
 E3P  CONST_42  H35   C35  C19  C12     0.00   0.0  0
 E3P  CONST_43  H38   C38  C37  C15     0.00   0.0  0
 E3P  CONST_44  H42   C42  C37  C15     0.00   0.0  0
 E3P  CONST_45  H36   C36  C15  C16   180.00   0.0  0
 E3P  CONST_46  H16   C16  C17  C19   180.00   0.0  0
 E3P  CONST_47  H39   C39  C38  C37   180.00   0.0  0
 E3P  CONST_48  H41   C41  C42  C37   180.00   0.0  0
 E3P  CONST_49  H40   C40  C39  C38   180.00   0.0  0
 E3P  CONST_50  C4    N1   C6   O2      0.00   0.0  0
 E3P  CONST_51  C7    C6   N1   C4    180.00   0.0  0
 E3P  CONST_52  HN1   N1   C6   O2    180.00   0.0  0
 E3P  CONST_53  HN3   N3   C5   C4      0.00   0.0  0
 E3P  CONST_54  HN3A  N3   C5   C4    180.00   0.0  0
 E3P  Var_01    C10   C9   C8   C7    -89.07  30.0  2
 E3P  Var_02    C9    C8   C7   C6    178.52  30.0  3
 E3P  Var_03    C4    C3   C2   C1   -176.44  30.0  1
 E3P  Var_04    C8    C7   C6   N1    133.58  30.0  3
 E3P  Var_05    O6    C1   C2   C3      7.95  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
 E3P  chir_01  C4  N1  C3  C5  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
 E3P  plan-1  C8    0.020
 E3P  plan-1  C9    0.020
 E3P  plan-1  C10   0.020
 E3P  plan-1  C11   0.020
 E3P  plan-1  C12   0.020
 E3P  plan-1  C13   0.020
 E3P  plan-1  C14   0.020
 E3P  plan-1  C19   0.020
 E3P  plan-1  H10   0.020
 E3P  plan-1  H11   0.020
 E3P  plan-1  H13   0.020
 E3P  plan-1  H14   0.020
 E3P  plan-2  C12   0.020
 E3P  plan-2  C15   0.020
 E3P  plan-2  C16   0.020
 E3P  plan-2  C17   0.020
 E3P  plan-2  C19   0.020
 E3P  plan-2  C35   0.020
 E3P  plan-2  C36   0.020
 E3P  plan-2  C37   0.020
 E3P  plan-2  H35   0.020
 E3P  plan-2  H36   0.020
 E3P  plan-2  H16   0.020
 E3P  plan-2  H17   0.020
 E3P  plan-3  C15   0.020
 E3P  plan-3  C37   0.020
 E3P  plan-3  C38   0.020
 E3P  plan-3  C39   0.020
 E3P  plan-3  C40   0.020
 E3P  plan-3  C41   0.020
 E3P  plan-3  C42   0.020
 E3P  plan-3  H38   0.020
 E3P  plan-3  H39   0.020
 E3P  plan-3  H40   0.020
 E3P  plan-3  H41   0.020
 E3P  plan-3  H42   0.020
 E3P  plan-4  C4    0.020
 E3P  plan-4  C5    0.020
 E3P  plan-4  O5    0.020
 E3P  plan-4  HN3   0.020
 E3P  plan-4  HN3A  0.020
 E3P  plan-4  N3    0.020
 E3P  plan-5  N1    0.020
 E3P  plan-5  O2    0.020
 E3P  plan-5  C4    0.020
 E3P  plan-5  C7    0.020
 E3P  plan-5  HN1   0.020
 E3P  plan-5  C6    0.020
 E3P  plan-6  C1    0.020
 E3P  plan-6  C2    0.020
 E3P  plan-6  O6    0.020
 E3P  plan-6  O7    0.020

