# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 16:53:50 2021
#   Inital geometry file: a 149 line input string
#   Ligand name: N-[(1S)-1-carboxy-3-phenylpropyl]-L-phenylalanyl-L-alpha-asparagine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)N[C@@H](CCc2ccccc2)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
 HPI  HPI  N-[(1S)-1-carboxy-3-phenylpropyl]-L-phenylalanyl-L-alpha-asparagine  ligand  59  32  .  2022-03-29  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HPI
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
 HPI  C01   C  CR16  0  -0.271  23.0199  25.8204  -2.3589
 HPI  C02   C  CR16  0  -0.242  22.0311  26.4719  -1.6338
 HPI  C03   C  CR16  0  -0.296  21.3307  27.5275  -2.2026
 HPI  C04   C  CR6   0   0.127  21.6065  27.9485  -3.5004
 HPI  C05   C  CR16  0  -0.312  22.6024  27.2897  -4.2181
 HPI  C06   C  CR16  0  -0.240  23.3046  26.2336  -3.6546
 HPI  C07   C  CH2   0  -0.534  20.8278  29.0705  -4.1248
 HPI  C08   C  CH1   0  -0.181  19.7077  28.5866  -5.0592
 HPI  N09   N  NH1   0  -0.617  18.9091  29.7245  -5.4650
 HPI  C10   C  CH1   0  -0.213  17.9898  29.4673  -6.5520
 HPI  C11   C  CH2   0  -0.422  16.8551  30.4972  -6.5085
 HPI  C12   C  CH2   0  -0.518  15.7122  30.2495  -7.4940
 HPI  C13   C  CR6   0   0.131  14.5173  31.0937  -7.1465
 HPI  C14   C  CR16  0  -0.317  14.2588  32.2895  -7.8097
 HPI  C15   C  CR16  0  -0.240  13.1724  33.0805  -7.4548
 HPI  C16   C  CR16  0  -0.273  12.3270  32.6834  -6.4279
 HPI  C17   C  CR16  0  -0.241  12.5755  31.4909  -5.7582
 HPI  C18   C  CR16  0  -0.305  13.6625  30.7058  -6.1148
 HPI  C19   C  C     0   0.544  18.6880  29.4710  -7.9034
 HPI  O20   O  O     0  -0.441  19.6591  30.1416  -8.1537
 HPI  O21   O  OH1   0  -0.584  18.0999  28.6757  -8.7852
 HPI  C22   C  C     0   0.544  18.8159  27.5843  -4.3299
 HPI  O23   O  O     0  -0.474  18.9356  26.3774  -4.4602
 HPI  N24   N  NH1   0  -0.622  17.9145  28.1483  -3.5069
 HPI  C25   C  CH1   0  -0.175  16.9031  27.3631  -2.8589
 HPI  C26   C  C     0   0.516  15.9329  26.7756  -3.8930
 HPI  O27   O  O     0  -0.463  15.5940  27.4175  -4.8729
 HPI  N28   N  NH2   0  -0.792  15.4533  25.5660  -3.5831
 HPI  C29   C  CH2   0  -0.583  16.1196  28.2706  -1.9031
 HPI  C30   C  C     0   0.526  15.0811  27.5435  -1.0889
 HPI  O31   O  OH1   0  -0.587  15.6050  26.5358  -0.4013
 HPI  O32   O  O     0  -0.430  13.9165  27.8457  -1.0423
 HPI  H01   H  HCR6  0   0.254  23.5683  24.9990  -1.9158
 HPI  H02   H  HCR6  0   0.254  21.8057  26.1606  -0.6218
 HPI  H03   H  HCR6  0   0.245  20.5596  28.0290  -1.6294
 HPI  H05   H  HCR6  0   0.248  22.8328  27.6098  -5.2278
 HPI  H06   H  HCR6  0   0.254  24.0765  25.7352  -4.2267
 HPI  H071  H  HCH2  0   0.269  21.4969  29.7086  -4.7085
 HPI  H072  H  HCH2  0   0.259  20.3838  29.6986  -3.3490
 HPI  H08   H  HCH1  0   0.250  20.1641  28.0442  -5.9000
 HPI  H09   H  HNH1  0   0.364  19.4949  30.5252  -5.6695
 HPI  H10   H  HCH1  0   0.283  17.5345  28.4852  -6.3995
 HPI  H111  H  HCH2  0   0.242  17.2586  31.5046  -6.6471
 HPI  H112  H  HCH2  0   0.251  16.4595  30.4526  -5.4917
 HPI  H121  H  HCH2  0   0.246  15.4319  29.1934  -7.4597
 HPI  H122  H  HCH2  0   0.248  16.0271  30.4638  -8.5171
 HPI  H14   H  HCR6  0   0.245  14.9125  32.6068  -8.6143
 HPI  H15   H  HCR6  0   0.253  12.9867  34.0078  -7.9819
 HPI  H16   H  HCR6  0   0.252  11.4797  33.2975  -6.1501
 HPI  H17   H  HCR6  0   0.252  11.9198  31.1704  -4.9584
 HPI  H18   H  HCR6  0   0.248  13.8548  29.7766  -5.5888
 HPI  H21   H  HOH1  0   0.482  18.5367  28.7481  -9.6480
 HPI  H24   H  HNH1  0   0.406  17.7792  29.1452  -3.6062
 HPI  H25   H  HCH1  0   0.286  17.3822  26.5625  -2.2913
 HPI  H281  H  HNH2  0   0.407  14.7800  25.1145  -4.1815
 HPI  H282  H  HNH2  0   0.409  15.8337  25.0209  -2.8283
 HPI  H291  H  HCH2  0   0.281  15.6249  29.0650  -2.4632
 HPI  H292  H  HCH2  0   0.312  16.8266  28.7418  -1.2139
 HPI  H31   H  HOH1  0   0.487  14.9174  26.0886   0.1153

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
 HPI  C01  C02   aromatic  1.389  0.020  1.389
 HPI  C01  C06   aromatic  1.390  0.020  1.390
 HPI  C01  H01   single    0.930  0.020  1.080
 HPI  C02  C03   aromatic  1.389  0.020  1.389
 HPI  C02  H02   single    0.930  0.020  1.080
 HPI  C03  C04   aromatic  1.392  0.020  1.392
 HPI  C03  H03   single    0.930  0.020  1.080
 HPI  C04  C05   aromatic  1.393  0.020  1.393
 HPI  C04  C07   single    1.502  0.020  1.502
 HPI  C05  C06   aromatic  1.388  0.020  1.388
 HPI  C05  H05   single    0.930  0.020  1.080
 HPI  C06  H06   single    0.930  0.020  1.080
 HPI  C07  C08   single    1.537  0.020  1.537
 HPI  C07  H071  single    0.970  0.020  1.090
 HPI  C07  H072  single    0.970  0.020  1.090
 HPI  C08  N09   single    1.448  0.020  1.448
 HPI  C08  C22   single    1.527  0.020  1.527
 HPI  C08  H08   single    0.970  0.020  1.090
 HPI  N09  C10   single    1.447  0.020  1.447
 HPI  N09  H09   single    0.890  0.020  1.040
 HPI  C10  C11   single    1.533  0.020  1.533
 HPI  C10  C19   single    1.521  0.020  1.521
 HPI  C10  H10   single    0.970  0.020  1.090
 HPI  C11  C12   single    1.529  0.020  1.529
 HPI  C11  H111  single    0.970  0.020  1.090
 HPI  C11  H112  single    0.970  0.020  1.090
 HPI  C12  C13   single    1.504  0.020  1.504
 HPI  C12  H121  single    0.970  0.020  1.090
 HPI  C12  H122  single    0.970  0.020  1.090
 HPI  C13  C14   aromatic  1.392  0.020  1.392
 HPI  C13  C18   aromatic  1.395  0.020  1.395
 HPI  C14  C15   aromatic  1.390  0.020  1.390
 HPI  C14  H14   single    0.930  0.020  1.080
 HPI  C15  C16   aromatic  1.388  0.020  1.388
 HPI  C15  H15   single    0.930  0.020  1.080
 HPI  C16  C17   aromatic  1.390  0.020  1.390
 HPI  C16  H16   single    0.930  0.020  1.080
 HPI  C17  C18   aromatic  1.387  0.020  1.387
 HPI  C17  H17   single    0.930  0.020  1.080
 HPI  C18  H18   single    0.930  0.020  1.080
 HPI  C19  O20   double    1.206  0.020  1.206
 HPI  C19  O21   single    1.325  0.020  1.325
 HPI  O21  H21   single    0.850  0.020  0.980
 HPI  C22  O23   double    1.220  0.020  1.220
 HPI  C22  N24   single    1.345  0.020  1.345
 HPI  N24  C25   single    1.435  0.020  1.435
 HPI  N24  H24   single    0.890  0.020  1.040
 HPI  C25  C26   single    1.535  0.020  1.535
 HPI  C25  C29   single    1.533  0.020  1.533
 HPI  C25  H25   single    0.970  0.020  1.090
 HPI  C26  O27   double    1.219  0.020  1.219
 HPI  C26  N28   single    1.338  0.020  1.338
 HPI  N28  H281  single    0.860  0.020  1.020
 HPI  N28  H282  single    0.860  0.020  1.020
 HPI  C29  C30   single    1.507  0.020  1.507
 HPI  C29  H291  single    0.970  0.020  1.090
 HPI  C29  H292  single    0.970  0.020  1.090
 HPI  C30  O31   single    1.328  0.020  1.328
 HPI  C30  O32   double    1.204  0.020  1.204
 HPI  O31  H31   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
 HPI  H01   C01  C06   120.24  3.000
 HPI  H01   C01  C02   120.20  3.000
 HPI  C06   C01  C02   119.56  3.000
 HPI  H02   C02  C03   119.77  3.000
 HPI  H02   C02  C01   120.10  3.000
 HPI  C03   C02  C01   120.13  3.000
 HPI  H03   C03  C04   119.61  3.000
 HPI  H03   C03  C02   119.60  3.000
 HPI  C04   C03  C02   120.79  3.000
 HPI  C07   C04  C05   120.65  3.000
 HPI  C07   C04  C03   120.72  3.000
 HPI  C05   C04  C03   118.61  3.000
 HPI  H05   C05  C06   119.69  3.000
 HPI  H05   C05  C04   119.48  3.000
 HPI  C06   C05  C04   120.82  3.000
 HPI  H06   C06  C05   119.78  3.000
 HPI  H06   C06  C01   120.13  3.000
 HPI  C05   C06  C01   120.09  3.000
 HPI  H072  C07  H071  106.99  3.000
 HPI  H072  C07  C08   108.46  3.000
 HPI  H071  C07  C08   107.76  3.000
 HPI  H072  C07  C04   110.19  3.000
 HPI  H071  C07  C04   109.92  3.000
 HPI  C08   C07  C04   113.30  3.000
 HPI  H08   C08  C22   106.49  3.000
 HPI  H08   C08  N09   113.71  3.000
 HPI  C22   C08  N09   109.12  3.000
 HPI  H08   C08  C07   108.52  3.000
 HPI  C22   C08  C07   109.99  3.000
 HPI  N09   C08  C07   108.96  3.000
 HPI  H09   N09  C10   110.88  3.000
 HPI  H09   N09  C08   111.02  3.000
 HPI  C10   N09  C08   114.91  3.000
 HPI  H10   C10  C19   108.50  3.000
 HPI  H10   C10  C11   106.93  3.000
 HPI  C19   C10  C11   111.30  3.000
 HPI  H10   C10  N09   108.64  3.000
 HPI  C19   C10  N09   112.05  3.000
 HPI  C11   C10  N09   109.24  3.000
 HPI  H112  C11  H111  106.81  3.000
 HPI  H112  C11  C12   108.83  3.000
 HPI  H111  C11  C12   110.07  3.000
 HPI  H112  C11  C10   105.49  3.000
 HPI  H111  C11  C10   110.00  3.000
 HPI  C12   C11  C10   115.22  3.000
 HPI  H122  C12  H121  107.04  3.000
 HPI  H122  C12  C13   109.61  3.000
 HPI  H121  C12  C13   109.35  3.000
 HPI  H122  C12  C11   110.89  3.000
 HPI  H121  C12  C11   109.14  3.000
 HPI  C13   C12  C11   110.73  3.000
 HPI  C18   C13  C14   118.53  3.000
 HPI  C18   C13  C12   120.12  3.000
 HPI  C14   C13  C12   121.32  3.000
 HPI  H14   C14  C15   119.62  3.000
 HPI  H14   C14  C13   119.55  3.000
 HPI  C15   C14  C13   120.83  3.000
 HPI  H15   C15  C16   120.05  3.000
 HPI  H15   C15  C14   119.82  3.000
 HPI  C16   C15  C14   120.14  3.000
 HPI  H16   C16  C17   120.19  3.000
 HPI  H16   C16  C15   120.28  3.000
 HPI  C17   C16  C15   119.53  3.000
 HPI  H17   C17  C18   119.79  3.000
 HPI  H17   C17  C16   120.10  3.000
 HPI  C18   C17  C16   120.11  3.000
 HPI  H18   C18  C17   119.92  3.000
 HPI  H18   C18  C13   119.22  3.000
 HPI  C17   C18  C13   120.86  3.000
 HPI  O21   C19  O20   123.56  3.000
 HPI  O21   C19  C10   112.71  3.000
 HPI  O20   C19  C10   123.72  3.000
 HPI  H21   O21  C19   110.33  3.000
 HPI  N24   C22  O23   123.11  3.000
 HPI  N24   C22  C08   114.11  3.000
 HPI  O23   C22  C08   122.76  3.000
 HPI  H24   N24  C25   119.31  3.000
 HPI  H24   N24  C22   116.31  3.000
 HPI  C25   N24  C22   121.28  3.000
 HPI  H25   C25  C29   109.51  3.000
 HPI  H25   C25  C26   110.30  3.000
 HPI  C29   C25  C26   108.87  3.000
 HPI  H25   C25  N24   109.06  3.000
 HPI  C29   C25  N24   108.53  3.000
 HPI  C26   C25  N24   110.54  3.000
 HPI  N28   C26  O27   124.23  3.000
 HPI  N28   C26  C25   114.63  3.000
 HPI  O27   C26  C25   121.04  3.000
 HPI  H282  N28  H281  117.10  3.000
 HPI  H282  N28  C26   121.90  3.000
 HPI  H281  N28  C26   120.48  3.000
 HPI  H292  C29  H291  107.64  3.000
 HPI  H292  C29  C30   108.23  3.000
 HPI  H291  C29  C30   108.44  3.000
 HPI  H292  C29  C25   108.50  3.000
 HPI  H291  C29  C25   110.04  3.000
 HPI  C30   C29  C25   113.80  3.000
 HPI  O32   C30  O31   123.51  3.000
 HPI  O32   C30  C29   124.50  3.000
 HPI  O31   C30  C29   111.97  3.000
 HPI  H31   O31  C30   110.26  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
 HPI  CONST_01  C04   C03  C02  C01    0.00   0.0  0
 HPI  CONST_02  C04   C05  C06  C01    0.00   0.0  0
 HPI  CONST_03  C05   C06  C01  C02    0.00   0.0  0
 HPI  CONST_04  C05   C04  C03  C02    0.00   0.0  0
 HPI  CONST_05  C06   C01  C02  C03    0.00   0.0  0
 HPI  CONST_06  C06   C05  C04  C03    0.00   0.0  0
 HPI  CONST_07  C16   C15  C14  C13    0.00   0.0  0
 HPI  CONST_08  C16   C17  C18  C13    0.00   0.0  0
 HPI  CONST_09  C17   C18  C13  C14    0.00   0.0  0
 HPI  CONST_10  C17   C16  C15  C14    0.00   0.0  0
 HPI  CONST_11  C18   C13  C14  C15    0.00   0.0  0
 HPI  CONST_12  C18   C17  C16  C15    0.00   0.0  0
 HPI  CONST_13  C07   C04  C03  C02  180.00   0.0  0
 HPI  CONST_14  C07   C04  C05  C06  180.00   0.0  0
 HPI  CONST_15  C15   C14  C13  C12  180.00   0.0  0
 HPI  CONST_16  C17   C18  C13  C12  180.00   0.0  0
 HPI  CONST_17  H03   C03  C02  C01  180.00   0.0  0
 HPI  CONST_18  H05   C05  C06  C01  180.00   0.0  0
 HPI  CONST_19  H06   C06  C01  C02  180.00   0.0  0
 HPI  CONST_20  H01   C01  C02  C03  180.00   0.0  0
 HPI  CONST_21  H02   C02  C03  C04  180.00   0.0  0
 HPI  CONST_22  H15   C15  C14  C13  180.00   0.0  0
 HPI  CONST_23  H17   C17  C18  C13  180.00   0.0  0
 HPI  CONST_24  H18   C18  C13  C14  180.00   0.0  0
 HPI  CONST_25  H16   C16  C15  C14  180.00   0.0  0
 HPI  CONST_26  H14   C14  C15  C16  180.00   0.0  0
 HPI  CONST_27  C25   N24  C22  C08  180.00   0.0  0
 HPI  CONST_28  C25   N24  C22  O23    0.00   0.0  0
 HPI  CONST_29  H24   N24  C22  C08    0.00   0.0  0
 HPI  CONST_30  H281  N28  C26  C25  180.00   0.0  0
 HPI  CONST_31  H282  N28  C26  C25    0.00   0.0  0
 HPI  CONST_32  H21   O21  C19  C10  180.00   0.0  0
 HPI  CONST_33  H31   O31  C30  C29  180.00   0.0  0
 HPI  Var_01    C08   C07  C04  C03  -99.12  30.0  2
 HPI  Var_02    C14   C13  C12  C11   98.84  30.0  2
 HPI  Var_03    C13   C12  C11  C10  166.02  30.0  3
 HPI  Var_04    O31   C30  C29  C25   55.64  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
 HPI  chir_01  C08  C07  N09  C22  positiv
 HPI  chir_02  C10  N09  C19  C11  positiv
 HPI  chir_03  C25  N24  C26  C29  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
 HPI  plan-1  C01   0.020
 HPI  plan-1  C02   0.020
 HPI  plan-1  C03   0.020
 HPI  plan-1  C04   0.020
 HPI  plan-1  C05   0.020
 HPI  plan-1  C06   0.020
 HPI  plan-1  C07   0.020
 HPI  plan-1  H01   0.020
 HPI  plan-1  H02   0.020
 HPI  plan-1  H03   0.020
 HPI  plan-1  H05   0.020
 HPI  plan-1  H06   0.020
 HPI  plan-2  C12   0.020
 HPI  plan-2  C13   0.020
 HPI  plan-2  C14   0.020
 HPI  plan-2  C15   0.020
 HPI  plan-2  C16   0.020
 HPI  plan-2  C17   0.020
 HPI  plan-2  C18   0.020
 HPI  plan-2  H14   0.020
 HPI  plan-2  H15   0.020
 HPI  plan-2  H16   0.020
 HPI  plan-2  H17   0.020
 HPI  plan-2  H18   0.020
 HPI  plan-3  C08   0.020
 HPI  plan-3  C22   0.020
 HPI  plan-3  O23   0.020
 HPI  plan-3  N24   0.020
 HPI  plan-3  C25   0.020
 HPI  plan-3  H24   0.020
 HPI  plan-4  C25   0.020
 HPI  plan-4  C26   0.020
 HPI  plan-4  O27   0.020
 HPI  plan-4  N28   0.020
 HPI  plan-4  H281  0.020
 HPI  plan-4  H282  0.020
 HPI  plan-5  C10   0.020
 HPI  plan-5  C19   0.020
 HPI  plan-5  O20   0.020
 HPI  plan-5  O21   0.020
 HPI  plan-5  H21   0.020
 HPI  plan-6  C29   0.020
 HPI  plan-6  C30   0.020
 HPI  plan-6  O31   0.020
 HPI  plan-6  O32   0.020
 HPI  plan-6  H31   0.020

