# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 18:48:40 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: N-[(1S)-1-benzyl-3-hydroxy-2-oxopropyl]-Nalpha-[(benzyloxy)carbonyl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
#
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
 T10  T10  N-[(1S)-1-benzyl-3-hydroxy-2-oxopropyl]-Nalpha-[(benzyloxy)carbonyl]-L-phenylalaninamide  ligand  62  34  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T10
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
 T10  O1    O  OH1   0  -0.656  -4.9186   1.0975   4.2455
 T10  C6    C  CH2   0  -0.252  -4.6195   1.5061   2.9480
 T10  C7    C  C     0   0.369  -4.0026   0.3749   2.1761
 T10  O8    O  O     0  -0.377  -3.6788  -0.6721   2.6736
 T10  C9    C  CH1   0  -0.169  -3.8409   0.6448   0.6827
 T10  C10   C  CH2   0  -0.569  -5.0639   0.0885  -0.0607
 T10  C11   C  CR6   0   0.146  -5.0229   0.4124  -1.5296
 T10  C12   C  CR16  0  -0.328  -4.7072  -0.5643  -2.4691
 T10  C13   C  CR16  0  -0.239  -4.6424  -0.2537  -3.8225
 T10  C14   C  CR16  0  -0.267  -4.8949   1.0411  -4.2516
 T10  C15   C  CR16  0  -0.238  -5.2137   2.0235  -3.3208
 T10  C16   C  CR16  0  -0.299  -5.2768   1.7098  -1.9716
 T10  N17   N  NH1   0  -0.640  -2.6384   0.0347   0.1820
 T10  C18   C  C     0   0.580  -1.4407   0.3675   0.6810
 T10  O19   O  O     0  -0.483  -1.2975   1.2523   1.5107
 T10  C20   C  CH1   0  -0.219  -0.2762  -0.4852   0.2030
 T10  C21   C  CH2   0  -0.521  -0.1222  -1.6824   1.1701
 T10  C22   C  CR6   0   0.130   1.0792  -2.5105   0.8214
 T10  C23   C  CR16  0  -0.308   2.3188  -2.2369   1.3936
 T10  C24   C  CR16  0  -0.240   3.4493  -2.9488   1.0146
 T10  C25   C  CR16  0  -0.266   3.3517  -3.9529   0.0611
 T10  C26   C  CR16  0  -0.243   2.1168  -4.2431  -0.5058
 T10  C27   C  CR16  0  -0.289   0.9919  -3.5241  -0.1295
 T10  N28   N  NH1   0  -0.657   0.9146   0.3181   0.1504
 T10  C29   C  C     0   0.772   1.8698   0.1086  -0.7832
 T10  O30   O  O     0  -0.504   1.7297  -0.5359  -1.7996
 T10  O31   O  O2    0  -0.478   2.9969   0.7426  -0.4479
 T10  C32   C  CH2   0  -0.240   4.1205   0.5667  -1.3173
 T10  C33   C  CR6   0   0.077   5.2998   1.1876  -0.6329
 T10  C34   C  CR16  0  -0.283   5.9550   0.5011   0.3870
 T10  C35   C  CR16  0  -0.243   7.0330   1.0750   1.0441
 T10  C36   C  CR16  0  -0.261   7.4679   2.3462   0.6870
 T10  C37   C  CR16  0  -0.242   6.8207   3.0371  -0.3281
 T10  C38   C  CR16  0  -0.296   5.7400   2.4594  -0.9827
 T10  HO1   H  HOH1  0   0.465  -5.2492   1.8603   4.7282
 T10  HC61  H  HCH2  0   0.234  -5.4992   1.8638   2.3919
 T10  HC62  H  HCH2  0   0.248  -3.8921   2.3311   2.9091
 T10  HC9   H  HCH1  0   0.288  -3.8002   1.7279   0.5229
 T10  H101  H  HCH2  0   0.280  -5.1150  -0.9929   0.0896
 T10  H102  H  HCH2  0   0.284  -5.9655   0.5108   0.3883
 T10  H12   H  HCR6  0   0.256  -4.5160  -1.5810  -2.1441
 T10  H13   H  HCR6  0   0.258  -4.3976  -1.0264  -4.5400
 T10  H14   H  HCR6  0   0.257  -4.8480   1.2842  -5.3052
 T10  H15   H  HCR6  0   0.258  -5.4185   3.0348  -3.6477
 T10  H16   H  HCR6  0   0.251  -5.5282   2.4815  -1.2526
 T10  H17   H  HNH1  0   0.409  -2.7076  -0.7033  -0.5006
 T10  H20   H  HCH1  0   0.293  -0.4750  -0.8611  -0.8016
 T10  H211  H  HCH2  0   0.265  -0.0344  -1.2994   2.1901
 T10  H212  H  HCH2  0   0.267  -1.0320  -2.2853   1.1318
 T10  H23   H  HCR6  0   0.250   2.4027  -1.4623   2.1469
 T10  H24   H  HCR6  0   0.251   4.4059  -2.7226   1.4693
 T10  H25   H  HCR6  0   0.253   4.2305  -4.5120  -0.2335
 T10  H26   H  HCR6  0   0.253   2.0316  -5.0303  -1.2439
 T10  H27   H  HCR6  0   0.245   0.0332  -3.7515  -0.5818
 T10  H28   H  HNH1  0   0.396   1.1749   0.8089   0.9932
 T10  H321  H  HCH2  0   0.246   4.2927  -0.4973  -1.4930
 T10  H322  H  HCH2  0   0.249   3.9301   1.0433  -2.2812
 T10  H34   H  HCR6  0   0.251   5.6242  -0.4937   0.6635
 T10  H35   H  HCR6  0   0.258   7.5366   0.5294   1.8315
 T10  H36   H  HCR6  0   0.259   8.3106   2.7946   1.1971
 T10  H37   H  HCR6  0   0.259   7.1550   4.0268  -0.6105
 T10  H38   H  HCR6  0   0.255   5.2378   3.0045  -1.7733

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
 T10  O1   C6    single    1.393  0.020  1.393
 T10  O1   HO1   single    0.850  0.020  0.980
 T10  C6   C7    single    1.502  0.020  1.502
 T10  C6   HC61  single    0.970  0.020  1.090
 T10  C6   HC62  single    0.970  0.020  1.090
 T10  C7   O8    double    1.204  0.020  1.204
 T10  C7   C9    single    1.526  0.020  1.526
 T10  C9   C10   single    1.536  0.020  1.536
 T10  C9   N17   single    1.438  0.020  1.438
 T10  C9   HC9   single    0.970  0.020  1.090
 T10  C10  C11   single    1.505  0.020  1.505
 T10  C10  H101  single    0.970  0.020  1.090
 T10  C10  H102  single    0.970  0.020  1.090
 T10  C11  C12   aromatic  1.392  0.020  1.392
 T10  C11  C16   aromatic  1.394  0.020  1.394
 T10  C12  C13   aromatic  1.390  0.020  1.390
 T10  C12  H12   single    0.930  0.020  1.080
 T10  C13  C14   aromatic  1.387  0.020  1.387
 T10  C13  H13   single    0.930  0.020  1.080
 T10  C14  C15   aromatic  1.390  0.020  1.390
 T10  C14  H14   single    0.930  0.020  1.080
 T10  C15  C16   aromatic  1.387  0.020  1.387
 T10  C15  H15   single    0.930  0.020  1.080
 T10  C16  H16   single    0.930  0.020  1.080
 T10  N17  C18   single    1.340  0.020  1.340
 T10  N17  H17   single    0.860  0.020  1.020
 T10  C18  O19   double    1.221  0.020  1.221
 T10  C18  C20   single    1.520  0.020  1.520
 T10  C20  C21   single    1.547  0.020  1.547
 T10  C20  N28   single    1.437  0.020  1.437
 T10  C20  H20   single    0.970  0.020  1.090
 T10  C21  C22   single    1.500  0.020  1.500
 T10  C21  H211  single    0.970  0.020  1.090
 T10  C21  H212  single    0.970  0.020  1.090
 T10  C22  C23   aromatic  1.392  0.020  1.392
 T10  C22  C27   aromatic  1.392  0.020  1.392
 T10  C23  C24   aromatic  1.389  0.020  1.389
 T10  C23  H23   single    0.930  0.020  1.080
 T10  C24  C25   aromatic  1.388  0.020  1.388
 T10  C24  H24   single    0.930  0.020  1.080
 T10  C25  C26   aromatic  1.389  0.020  1.389
 T10  C25  H25   single    0.930  0.020  1.080
 T10  C26  C27   aromatic  1.387  0.020  1.387
 T10  C26  H26   single    0.930  0.020  1.080
 T10  C27  H27   single    0.930  0.020  1.080
 T10  N28  C29   single    1.352  0.020  1.352
 T10  N28  H28   single    0.890  0.020  1.040
 T10  C29  O30   double    1.212  0.020  1.212
 T10  C29  O31   single    1.336  0.020  1.336
 T10  O31  C32   single    1.432  0.020  1.432
 T10  C32  C33   single    1.498  0.020  1.498
 T10  C32  H321  single    0.970  0.020  1.090
 T10  C32  H322  single    0.970  0.020  1.090
 T10  C33  C34   aromatic  1.393  0.020  1.393
 T10  C33  C38   aromatic  1.391  0.020  1.391
 T10  C34  C35   aromatic  1.387  0.020  1.387
 T10  C34  H34   single    0.930  0.020  1.080
 T10  C35  C36   aromatic  1.390  0.020  1.390
 T10  C35  H35   single    0.930  0.020  1.080
 T10  C36  C37   aromatic  1.388  0.020  1.388
 T10  C36  H36   single    0.930  0.020  1.080
 T10  C37  C38   aromatic  1.389  0.020  1.389
 T10  C37  H37   single    0.930  0.020  1.080
 T10  C38  H38   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
 T10  HO1   O1   C6    107.99  3.000
 T10  HC62  C6   HC61  105.48  3.000
 T10  HC62  C6   C7    105.96  3.000
 T10  HC61  C6   C7    108.26  3.000
 T10  HC62  C6   O1    113.26  3.000
 T10  HC61  C6   O1    113.23  3.000
 T10  C7    C6   O1    110.24  3.000
 T10  C9    C7   O8    121.99  3.000
 T10  C9    C7   C6    114.41  3.000
 T10  O8    C7   C6    123.59  3.000
 T10  HC9   C9   N17   109.73  3.000
 T10  HC9   C9   C10   108.48  3.000
 T10  N17   C9   C10   110.10  3.000
 T10  HC9   C9   C7    108.75  3.000
 T10  N17   C9   C7    110.74  3.000
 T10  C10   C9   C7    108.98  3.000
 T10  H102  C10  H101  106.71  3.000
 T10  H102  C10  C11   109.91  3.000
 T10  H101  C10  C11   110.39  3.000
 T10  H102  C10  C9    108.57  3.000
 T10  H101  C10  C9    109.21  3.000
 T10  C11   C10  C9    111.90  3.000
 T10  C16   C11  C12   118.72  3.000
 T10  C16   C11  C10   120.32  3.000
 T10  C12   C11  C10   120.94  3.000
 T10  H12   C12  C13   119.54  3.000
 T10  H12   C12  C11   119.72  3.000
 T10  C13   C12  C11   120.74  3.000
 T10  H13   C13  C14   120.16  3.000
 T10  H13   C13  C12   119.76  3.000
 T10  C14   C13  C12   120.08  3.000
 T10  H14   C14  C15   120.19  3.000
 T10  H14   C14  C13   120.19  3.000
 T10  C15   C14  C13   119.62  3.000
 T10  H15   C15  C16   119.77  3.000
 T10  H15   C15  C14   120.10  3.000
 T10  C16   C15  C14   120.13  3.000
 T10  H16   C16  C15   119.65  3.000
 T10  H16   C16  C11   119.63  3.000
 T10  C15   C16  C11   120.71  3.000
 T10  H17   N17  C18   119.72  3.000
 T10  H17   N17  C9    119.28  3.000
 T10  C18   N17  C9    120.83  3.000
 T10  C20   C18  O19   122.01  3.000
 T10  C20   C18  N17   115.36  3.000
 T10  O19   C18  N17   122.54  3.000
 T10  H20   C20  N28   108.05  3.000
 T10  H20   C20  C21   109.10  3.000
 T10  N28   C20  C21   111.89  3.000
 T10  H20   C20  C18   110.07  3.000
 T10  N28   C20  C18   109.43  3.000
 T10  C21   C20  C18   108.29  3.000
 T10  H212  C21  H211  107.04  3.000
 T10  H212  C21  C22   110.75  3.000
 T10  H211  C21  C22   110.24  3.000
 T10  H212  C21  C20   108.81  3.000
 T10  H211  C21  C20   108.68  3.000
 T10  C22   C21  C20   111.20  3.000
 T10  C27   C22  C23   118.65  3.000
 T10  C27   C22  C21   120.68  3.000
 T10  C23   C22  C21   120.59  3.000
 T10  H23   C23  C24   119.54  3.000
 T10  H23   C23  C22   119.67  3.000
 T10  C24   C23  C22   120.79  3.000
 T10  H24   C24  C25   120.10  3.000
 T10  H24   C24  C23   119.83  3.000
 T10  C25   C24  C23   120.07  3.000
 T10  H25   C25  C26   120.17  3.000
 T10  H25   C25  C24   120.23  3.000
 T10  C26   C25  C24   119.60  3.000
 T10  H26   C26  C27   119.88  3.000
 T10  H26   C26  C25   120.00  3.000
 T10  C27   C26  C25   120.12  3.000
 T10  H27   C27  C26   119.69  3.000
 T10  H27   C27  C22   119.54  3.000
 T10  C26   C27  C22   120.78  3.000
 T10  H28   N28  C29   118.02  3.000
 T10  H28   N28  C20   117.05  3.000
 T10  C29   N28  C20   121.60  3.000
 T10  O31   C29  O30   124.10  3.000
 T10  O31   C29  N28   110.43  3.000
 T10  O30   C29  N28   125.45  3.000
 T10  C32   O31  C29   116.84  3.000
 T10  H322  C32  H321  108.10  3.000
 T10  H322  C32  C33   111.08  3.000
 T10  H321  C32  C33   110.68  3.000
 T10  H322  C32  O31   110.22  3.000
 T10  H321  C32  O31   109.94  3.000
 T10  C33   C32  O31   106.83  3.000
 T10  C38   C33  C34   119.08  3.000
 T10  C38   C33  C32   120.88  3.000
 T10  C34   C33  C32   120.03  3.000
 T10  H34   C34  C35   119.74  3.000
 T10  H34   C34  C33   119.69  3.000
 T10  C35   C34  C33   120.57  3.000
 T10  H35   C35  C36   120.15  3.000
 T10  H35   C35  C34   119.85  3.000
 T10  C36   C35  C34   119.99  3.000
 T10  H36   C36  C37   120.10  3.000
 T10  H36   C36  C35   120.09  3.000
 T10  C37   C36  C35   119.81  3.000
 T10  H37   C37  C38   119.84  3.000
 T10  H37   C37  C36   120.13  3.000
 T10  C38   C37  C36   120.02  3.000
 T10  H38   C38  C37   119.67  3.000
 T10  H38   C38  C33   119.79  3.000
 T10  C37   C38  C33   120.53  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
 T10  CONST_01  C14  C13  C12  C11     0.00   0.0  0
 T10  CONST_02  C14  C15  C16  C11     0.00   0.0  0
 T10  CONST_03  C15  C16  C11  C12     0.00   0.0  0
 T10  CONST_04  C15  C14  C13  C12     0.00   0.0  0
 T10  CONST_05  C16  C11  C12  C13     0.00   0.0  0
 T10  CONST_06  C16  C15  C14  C13     0.00   0.0  0
 T10  CONST_07  C25  C24  C23  C22     0.00   0.0  0
 T10  CONST_08  C25  C26  C27  C22     0.00   0.0  0
 T10  CONST_09  C26  C27  C22  C23     0.00   0.0  0
 T10  CONST_10  C26  C25  C24  C23     0.00   0.0  0
 T10  CONST_11  C27  C22  C23  C24     0.00   0.0  0
 T10  CONST_12  C27  C26  C25  C24     0.00   0.0  0
 T10  CONST_13  C36  C35  C34  C33     0.00   0.0  0
 T10  CONST_14  C36  C37  C38  C33     0.00   0.0  0
 T10  CONST_15  C37  C38  C33  C34     0.00   0.0  0
 T10  CONST_16  C37  C36  C35  C34     0.00   0.0  0
 T10  CONST_17  C38  C33  C34  C35     0.00   0.0  0
 T10  CONST_18  C38  C37  C36  C35     0.00   0.0  0
 T10  CONST_19  C13  C12  C11  C10   180.00   0.0  0
 T10  CONST_20  C15  C16  C11  C10   180.00   0.0  0
 T10  CONST_21  C24  C23  C22  C21   180.00   0.0  0
 T10  CONST_22  C26  C27  C22  C21   180.00   0.0  0
 T10  CONST_23  C35  C34  C33  C32   180.00   0.0  0
 T10  CONST_24  C37  C38  C33  C32   180.00   0.0  0
 T10  CONST_25  H13  C13  C12  C11   180.00   0.0  0
 T10  CONST_26  H15  C15  C16  C11   180.00   0.0  0
 T10  CONST_27  H16  C16  C11  C12   180.00   0.0  0
 T10  CONST_28  H14  C14  C13  C12   180.00   0.0  0
 T10  CONST_29  H12  C12  C13  C14   180.00   0.0  0
 T10  CONST_30  H24  C24  C23  C22   180.00   0.0  0
 T10  CONST_31  H26  C26  C27  C22   180.00   0.0  0
 T10  CONST_32  H27  C27  C22  C23   180.00   0.0  0
 T10  CONST_33  H25  C25  C24  C23   180.00   0.0  0
 T10  CONST_34  H23  C23  C24  C25   180.00   0.0  0
 T10  CONST_35  H35  C35  C34  C33   180.00   0.0  0
 T10  CONST_36  H37  C37  C38  C33   180.00   0.0  0
 T10  CONST_37  H38  C38  C33  C34   180.00   0.0  0
 T10  CONST_38  H36  C36  C35  C34   180.00   0.0  0
 T10  CONST_39  H34  C34  C35  C36   180.00   0.0  0
 T10  CONST_40  O19  C18  N17  C9      0.00   0.0  0
 T10  CONST_41  C20  C18  N17  C9    180.00   0.0  0
 T10  CONST_42  H17  N17  C18  O19   180.00   0.0  0
 T10  Var_01    C12  C11  C10  C9    105.21  30.0  2
 T10  Var_02    C23  C22  C21  C20    90.67  30.0  2
 T10  Var_03    C34  C33  C32  O31    78.88  30.0  2
 T10  Var_04    C33  C32  O31  C29  -171.51  30.0  3
 T10  Var_05    O8   C7   C6   O1     -8.03  30.0  3
 T10  Var_06    O30  C29  N28  C20    16.19  30.0  2

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
 T10  chir_01  C9   C7   C10  N17  positiv
 T10  chir_02  C20  N28  C18  C21  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
 T10  plan-1  C10  0.020
 T10  plan-1  C11  0.020
 T10  plan-1  C12  0.020
 T10  plan-1  C13  0.020
 T10  plan-1  C14  0.020
 T10  plan-1  C15  0.020
 T10  plan-1  C16  0.020
 T10  plan-1  H12  0.020
 T10  plan-1  H13  0.020
 T10  plan-1  H14  0.020
 T10  plan-1  H15  0.020
 T10  plan-1  H16  0.020
 T10  plan-2  C21  0.020
 T10  plan-2  C22  0.020
 T10  plan-2  C23  0.020
 T10  plan-2  C24  0.020
 T10  plan-2  C25  0.020
 T10  plan-2  C26  0.020
 T10  plan-2  C27  0.020
 T10  plan-2  H23  0.020
 T10  plan-2  H24  0.020
 T10  plan-2  H25  0.020
 T10  plan-2  H26  0.020
 T10  plan-2  H27  0.020
 T10  plan-3  C32  0.020
 T10  plan-3  C33  0.020
 T10  plan-3  C34  0.020
 T10  plan-3  C35  0.020
 T10  plan-3  C36  0.020
 T10  plan-3  C37  0.020
 T10  plan-3  C38  0.020
 T10  plan-3  H34  0.020
 T10  plan-3  H35  0.020
 T10  plan-3  H36  0.020
 T10  plan-3  H37  0.020
 T10  plan-3  H38  0.020
 T10  plan-4  C9   0.020
 T10  plan-4  N17  0.020
 T10  plan-4  C18  0.020
 T10  plan-4  O19  0.020
 T10  plan-4  C20  0.020
 T10  plan-4  H17  0.020
 T10  plan-5  C6   0.020
 T10  plan-5  C7   0.020
 T10  plan-5  O8   0.020
 T10  plan-5  C9   0.020
 T10  plan-6  N28  0.020
 T10  plan-6  C29  0.020
 T10  plan-6  O30  0.020
 T10  plan-6  O31  0.020

