# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 15:27:06 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: L-phenylalanyl-N~6~-[(benzyloxy)carbonyl]-N-hydroxy-L-lysinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)NO
#
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
 FBO  FBO  L-phenylalanyl-N~6~-[(benzyloxy)carbonyl]-N-hydroxy-L-lysinamide  ligand  62  32  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FBO
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
 FBO  C1    C  CR16  0  -0.241  -6.6001  -4.0585  -1.4638
 FBO  C2    C  CR16  0  -0.270  -7.8504  -4.2286  -0.8819
 FBO  C3    C  CR16  0  -0.241  -8.4072  -3.1948  -0.1412
 FBO  C4    C  CR16  0  -0.319  -7.7167  -1.9998   0.0179
 FBO  C5    C  CR6   0   0.132  -6.4622  -1.8170  -0.5609
 FBO  C6    C  CR16  0  -0.303  -5.9140  -2.8631  -1.3016
 FBO  C7    C  CH2   0  -0.531  -5.6925  -0.5468  -0.3506
 FBO  C8    C  CH1   0  -0.227  -4.7501  -0.6427   0.8744
 FBO  C9    C  C     0   0.577  -4.0112   0.6807   0.9783
 FBO  N10   N  NH1   0  -0.638  -2.7970   0.7192   0.4061
 FBO  O11   O  O     0  -0.493  -4.5128   1.6587   1.5133
 FBO  N12   N  NH2   0  -0.784  -5.3987  -0.9142   2.1383
 FBO  C13   C  CH2   0  -0.233   2.5391   0.0877   0.9775
 FBO  C14   C  CH1   0  -0.197  -2.0994   1.9653   0.2212
 FBO  C15   C  CH2   0  -0.458  -0.7103   1.7168  -0.3664
 FBO  C16   C  CH2   0  -0.423   0.2128   0.9667   0.5861
 FBO  C17   C  CH2   0  -0.476   1.6108   0.7992   0.0072
 FBO  N18   N  NH1   0  -0.671   3.8728  -0.0058   0.4218
 FBO  C20   C  C     0   0.761   4.8721  -0.6120   1.0795
 FBO  O21   O  O2    0  -0.483   6.0307  -0.4935   0.4181
 FBO  O22   O  O     0  -0.527   4.7503  -1.2014   2.1359
 FBO  C23   C  CH2   0  -0.237   7.1826  -1.0995   1.0134
 FBO  C24   C  CR6   0   0.076   8.3589  -0.7377   0.1578
 FBO  C25   C  CR16  0  -0.284   8.9124   0.5390   0.2308
 FBO  C26   C  CR16  0  -0.243   9.9887   0.8870  -0.5717
 FBO  C27   C  CR16  0  -0.262  10.5257  -0.0412  -1.4565
 FBO  C28   C  CR16  0  -0.242   9.9808  -1.3151  -1.5349
 FBO  C29   C  CR16  0  -0.298   8.9001  -1.6590  -0.7319
 FBO  C30   C  C     0   0.521  -2.9055   2.8713  -0.7125
 FBO  O31   O  O     0  -0.465  -3.5486   2.4402  -1.6496
 FBO  N32   N  NH1   0  -0.370  -2.7583   4.1752  -0.4289
 FBO  O33   O  OH1   0  -0.541  -3.4578   5.1121  -1.1257
 FBO  H1    H  HCR6  0   0.254  -6.1601  -4.8566  -2.0481
 FBO  H2    H  HCR6  0   0.254  -8.3881  -5.1595  -1.0080
 FBO  H3    H  HCR6  0   0.254  -9.3826  -3.3173   0.3120
 FBO  H4    H  HCR6  0   0.251  -8.1653  -1.1951   0.5890
 FBO  H6    H  HCR6  0   0.246  -4.9404  -2.7368  -1.7613
 FBO  H7    H  HCH2  0   0.256  -5.1006  -0.3138  -1.2396
 FBO  H7A   H  HCH2  0   0.257  -6.3799   0.2889  -0.1957
 FBO  H8    H  HCH1  0   0.265  -4.0306  -1.4463   0.6890
 FBO  HN10  H  HNH1  0   0.406  -2.4796  -0.0848  -0.1128
 FBO  HN12  H  HNH2  0   0.344  -6.1158  -0.2204   2.3134
 FBO  HN1A  H  HNH2  0   0.357  -5.8707  -1.8088   2.0942
 FBO  H13   H  HCH2  0   0.229   2.5601   0.6306   1.9279
 FBO  H13A  H  HCH2  0   0.234   2.1532  -0.9124   1.1904
 FBO  H14   H  HCH1  0   0.276  -1.9786   2.4538   1.1935
 FBO  H15   H  HCH2  0   0.246  -0.8052   1.1752  -1.3130
 FBO  H15A  H  HCH2  0   0.257  -0.2638   2.6844  -0.6079
 FBO  H16   H  HCH2  0   0.229   0.2725   1.5165   1.5307
 FBO  H16A  H  HCH2  0   0.232  -0.2027  -0.0156   0.8279
 FBO  H17   H  HCH2  0   0.234   2.0245   1.7830  -0.2374
 FBO  H17A  H  HCH2  0   0.237   1.5598   0.2373  -0.9301
 FBO  HN18  H  HNH1  0   0.400   4.0849   0.5141  -0.4150
 FBO  H23   H  HCH2  0   0.246   7.3181  -0.7305   2.0322
 FBO  H23A  H  HCH2  0   0.247   7.0577  -2.1834   1.0600
 FBO  H25   H  HCR6  0   0.254   8.5022   1.2640   0.9239
 FBO  H26   H  HCR6  0   0.258  10.4111   1.8813  -0.5057
 FBO  H27   H  HCR6  0   0.259  11.3688   0.2283  -2.0796
 FBO  H28   H  HCR6  0   0.258  10.3958  -2.0417  -2.2210
 FBO  H29   H  HCR6  0   0.256   8.4785  -2.6551  -0.7961
 FBO  HN32  H  HNH1  0   0.417  -2.3607   4.5006   0.4403
 FBO  HO33  H  HOH1  0   0.479  -2.8550   5.4519  -1.7999

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
 FBO  C1   C2    aromatic  1.390  0.020  1.390
 FBO  C1   C6    aromatic  1.388  0.020  1.388
 FBO  C2   C3    aromatic  1.388  0.020  1.388
 FBO  C3   C4    aromatic  1.389  0.020  1.389
 FBO  C4   C5    aromatic  1.394  0.020  1.394
 FBO  C5   C6    aromatic  1.394  0.020  1.394
 FBO  C5   C7    single    1.500  0.020  1.500
 FBO  C7   C8    single    1.548  0.020  1.548
 FBO  C8   C9    single    1.519  0.020  1.519
 FBO  C8   N12   single    1.446  0.020  1.446
 FBO  C9   N10   single    1.343  0.020  1.343
 FBO  C9   O11   double    1.222  0.020  1.222
 FBO  N10  C14   single    1.440  0.020  1.440
 FBO  C13  C17   single    1.520  0.020  1.520
 FBO  C13  N18   single    1.448  0.020  1.448
 FBO  C14  C15   single    1.529  0.020  1.529
 FBO  C14  C30   single    1.531  0.020  1.531
 FBO  C15  C16   single    1.524  0.020  1.524
 FBO  C16  C17   single    1.522  0.020  1.522
 FBO  N18  C20   single    1.341  0.020  1.341
 FBO  C20  O21   single    1.339  0.020  1.339
 FBO  C20  O22   double    1.216  0.020  1.216
 FBO  O21  C23   single    1.431  0.020  1.431
 FBO  C23  C24   single    1.499  0.020  1.499
 FBO  C24  C25   aromatic  1.393  0.020  1.393
 FBO  C24  C29   aromatic  1.390  0.020  1.390
 FBO  C25  C26   aromatic  1.387  0.020  1.387
 FBO  C26  C27   aromatic  1.390  0.020  1.390
 FBO  C27  C28   aromatic  1.388  0.020  1.388
 FBO  C28  C29   aromatic  1.390  0.020  1.390
 FBO  C30  O31   double    1.215  0.020  1.215
 FBO  C30  N32   single    1.343  0.020  1.343
 FBO  N32  O33   single    1.361  0.020  1.361
 FBO  C1   H1    single    0.930  0.020  1.080
 FBO  C2   H2    single    0.930  0.020  1.080
 FBO  C3   H3    single    0.930  0.020  1.080
 FBO  C4   H4    single    0.930  0.020  1.080
 FBO  C6   H6    single    0.930  0.020  1.080
 FBO  C7   H7    single    0.970  0.020  1.090
 FBO  C7   H7A   single    0.970  0.020  1.090
 FBO  C8   H8    single    0.970  0.020  1.090
 FBO  N10  HN10  single    0.860  0.020  1.020
 FBO  N12  HN12  single    0.890  0.020  1.040
 FBO  N12  HN1A  single    0.890  0.020  1.040
 FBO  C13  H13   single    0.970  0.020  1.090
 FBO  C13  H13A  single    0.970  0.020  1.090
 FBO  C14  H14   single    0.970  0.020  1.090
 FBO  C15  H15   single    0.970  0.020  1.090
 FBO  C15  H15A  single    0.970  0.020  1.090
 FBO  C16  H16   single    0.970  0.020  1.090
 FBO  C16  H16A  single    0.970  0.020  1.090
 FBO  C17  H17   single    0.970  0.020  1.090
 FBO  C17  H17A  single    0.970  0.020  1.090
 FBO  N18  HN18  single    0.860  0.020  1.020
 FBO  C23  H23   single    0.970  0.020  1.090
 FBO  C23  H23A  single    0.970  0.020  1.090
 FBO  C25  H25   single    0.930  0.020  1.080
 FBO  C26  H26   single    0.930  0.020  1.080
 FBO  C27  H27   single    0.930  0.020  1.080
 FBO  C28  H28   single    0.930  0.020  1.080
 FBO  C29  H29   single    0.930  0.020  1.080
 FBO  N32  HN32  single    0.860  0.020  1.020
 FBO  O33  HO33  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
 FBO  H1    C1   C6    119.81  3.000
 FBO  H1    C1   C2    120.10  3.000
 FBO  C6    C1   C2    120.09  3.000
 FBO  H2    C2   C3    120.23  3.000
 FBO  H2    C2   C1    120.23  3.000
 FBO  C3    C2   C1    119.55  3.000
 FBO  H3    C3   C4    119.82  3.000
 FBO  H3    C3   C2    120.03  3.000
 FBO  C4    C3   C2    120.15  3.000
 FBO  H4    C4   C5    119.60  3.000
 FBO  H4    C4   C3    119.55  3.000
 FBO  C5    C4   C3    120.84  3.000
 FBO  C7    C5   C6    120.54  3.000
 FBO  C7    C5   C4    120.98  3.000
 FBO  C6    C5   C4    118.44  3.000
 FBO  H6    C6   C5    119.41  3.000
 FBO  H6    C6   C1    119.66  3.000
 FBO  C5    C6   C1    120.93  3.000
 FBO  H7A   C7   H7    107.02  3.000
 FBO  H7A   C7   C8    108.54  3.000
 FBO  H7    C7   C8    109.09  3.000
 FBO  H7A   C7   C5    110.15  3.000
 FBO  H7    C7   C5    110.14  3.000
 FBO  C8    C7   C5    111.76  3.000
 FBO  H8    C8   N12   107.76  3.000
 FBO  H8    C8   C9    109.36  3.000
 FBO  N12   C8   C9    108.77  3.000
 FBO  H8    C8   C7    108.16  3.000
 FBO  N12   C8   C7    115.47  3.000
 FBO  C9    C8   C7    107.23  3.000
 FBO  O11   C9   N10   122.31  3.000
 FBO  O11   C9   C8    121.83  3.000
 FBO  N10   C9   C8    115.82  3.000
 FBO  HN10  N10  C14   118.13  3.000
 FBO  HN10  N10  C9    118.76  3.000
 FBO  C14   N10  C9    121.17  3.000
 FBO  HN1A  N12  HN12  106.42  3.000
 FBO  HN1A  N12  C8    109.69  3.000
 FBO  HN12  N12  C8    109.87  3.000
 FBO  H13A  C13  H13   106.94  3.000
 FBO  H13A  C13  N18   109.94  3.000
 FBO  H13   C13  N18   110.34  3.000
 FBO  H13A  C13  C17   109.70  3.000
 FBO  H13   C13  C17   109.50  3.000
 FBO  N18   C13  C17   110.36  3.000
 FBO  H14   C14  C30   109.62  3.000
 FBO  H14   C14  C15   108.28  3.000
 FBO  C30   C14  C15   109.90  3.000
 FBO  H14   C14  N10   109.00  3.000
 FBO  C30   C14  N10   109.60  3.000
 FBO  C15   C14  N10   110.42  3.000
 FBO  H15A  C15  H15   106.40  3.000
 FBO  H15A  C15  C16   109.05  3.000
 FBO  H15   C15  C16   110.46  3.000
 FBO  H15A  C15  C14   108.20  3.000
 FBO  H15   C15  C14   109.52  3.000
 FBO  C16   C15  C14   112.97  3.000
 FBO  H16A  C16  H16   106.32  3.000
 FBO  H16A  C16  C17   109.52  3.000
 FBO  H16   C16  C17   109.47  3.000
 FBO  H16A  C16  C15   110.50  3.000
 FBO  H16   C16  C15   108.98  3.000
 FBO  C17   C16  C15   111.89  3.000
 FBO  H17A  C17  H17   106.72  3.000
 FBO  H17A  C17  C16   109.85  3.000
 FBO  H17   C17  C16   109.45  3.000
 FBO  H17A  C17  C13   109.57  3.000
 FBO  H17   C17  C13   109.42  3.000
 FBO  C16   C17  C13   111.70  3.000
 FBO  HN18  N18  C20   118.92  3.000
 FBO  HN18  N18  C13   118.64  3.000
 FBO  C20   N18  C13   121.82  3.000
 FBO  O22   C20  O21   123.96  3.000
 FBO  O22   C20  N18   124.79  3.000
 FBO  O21   C20  N18   111.25  3.000
 FBO  C23   O21  C20   116.96  3.000
 FBO  H23A  C23  H23   108.04  3.000
 FBO  H23A  C23  C24   110.72  3.000
 FBO  H23   C23  C24   110.71  3.000
 FBO  H23A  C23  O21   110.24  3.000
 FBO  H23   C23  O21   110.17  3.000
 FBO  C24   C23  O21   106.97  3.000
 FBO  C29   C24  C25   119.08  3.000
 FBO  C29   C24  C23   120.72  3.000
 FBO  C25   C24  C23   120.20  3.000
 FBO  H25   C25  C26   119.73  3.000
 FBO  H25   C25  C24   119.75  3.000
 FBO  C26   C25  C24   120.52  3.000
 FBO  H26   C26  C27   120.09  3.000
 FBO  H26   C26  C25   119.87  3.000
 FBO  C27   C26  C25   120.03  3.000
 FBO  H27   C27  C28   120.12  3.000
 FBO  H27   C27  C26   120.07  3.000
 FBO  C28   C27  C26   119.81  3.000
 FBO  H28   C28  C29   119.90  3.000
 FBO  H28   C28  C27   120.10  3.000
 FBO  C29   C28  C27   120.00  3.000
 FBO  H29   C29  C28   119.73  3.000
 FBO  H29   C29  C24   119.71  3.000
 FBO  C28   C29  C24   120.56  3.000
 FBO  N32   C30  O31   124.43  3.000
 FBO  N32   C30  C14   112.85  3.000
 FBO  O31   C30  C14   122.62  3.000
 FBO  HN32  N32  O33   114.91  3.000
 FBO  HN32  N32  C30   122.55  3.000
 FBO  O33   N32  C30   120.27  3.000
 FBO  HO33  O33  N32   106.18  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
 FBO  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 FBO  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 FBO  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 FBO  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 FBO  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 FBO  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 FBO  CONST_07  C27   C26  C25  C24     0.00   0.0  0
 FBO  CONST_08  C27   C28  C29  C24     0.00   0.0  0
 FBO  CONST_09  C28   C29  C24  C25     0.00   0.0  0
 FBO  CONST_10  C28   C27  C26  C25     0.00   0.0  0
 FBO  CONST_11  C29   C24  C25  C26     0.00   0.0  0
 FBO  CONST_12  C29   C28  C27  C26     0.00   0.0  0
 FBO  CONST_13  C7    C5   C6   C1    180.00   0.0  0
 FBO  CONST_14  C7    C5   C4   C3    180.00   0.0  0
 FBO  CONST_15  C26   C25  C24  C23   180.00   0.0  0
 FBO  CONST_16  C28   C29  C24  C23   180.00   0.0  0
 FBO  CONST_17  H3    C3   C2   C1    180.00   0.0  0
 FBO  CONST_18  H6    C6   C1   C2    180.00   0.0  0
 FBO  CONST_19  H4    C4   C3   C2    180.00   0.0  0
 FBO  CONST_20  H1    C1   C2   C3    180.00   0.0  0
 FBO  CONST_21  H2    C2   C3   C4    180.00   0.0  0
 FBO  CONST_22  H26   C26  C25  C24   180.00   0.0  0
 FBO  CONST_23  H28   C28  C29  C24   180.00   0.0  0
 FBO  CONST_24  H29   C29  C24  C25   180.00   0.0  0
 FBO  CONST_25  H27   C27  C26  C25   180.00   0.0  0
 FBO  CONST_26  H25   C25  C26  C27   180.00   0.0  0
 FBO  CONST_27  C14   N10  C9   C8    180.00   0.0  0
 FBO  CONST_28  C14   N10  C9   O11     0.00   0.0  0
 FBO  CONST_29  O33   N32  C30  C14   180.00   0.0  0
 FBO  CONST_30  O33   N32  C30  O31     0.00   0.0  0
 FBO  CONST_31  HN10  N10  C9   C8      0.00   0.0  0
 FBO  CONST_32  HN32  N32  C30  C14     0.00   0.0  0
 FBO  Var_01    C8    C7   C5   C4     91.46  30.0  2
 FBO  Var_02    C25   C24  C23  O21    76.48  30.0  2
 FBO  Var_03    C24   C23  O21  C20  -175.41  30.0  3
 FBO  Var_04    C15   C16  C17  C13   178.29  30.0  1
 FBO  Var_05    O21   C20  N18  C13  -175.59  30.0  2
 FBO  Var_06    C17   C16  C15  C14  -176.89  30.0  3
 FBO  Var_07    N18   C13  C17  C16  -177.59  30.0  1
 FBO  Var_08    C20   N18  C13  C17  -178.92  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
 FBO  chir_01  C8   C7   C9   N12  negativ
 FBO  chir_02  C14  N10  C15  C30  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
 FBO  plan-1  C1    0.020
 FBO  plan-1  C2    0.020
 FBO  plan-1  C3    0.020
 FBO  plan-1  C4    0.020
 FBO  plan-1  C5    0.020
 FBO  plan-1  C6    0.020
 FBO  plan-1  C7    0.020
 FBO  plan-1  H1    0.020
 FBO  plan-1  H2    0.020
 FBO  plan-1  H3    0.020
 FBO  plan-1  H4    0.020
 FBO  plan-1  H6    0.020
 FBO  plan-2  C23   0.020
 FBO  plan-2  C24   0.020
 FBO  plan-2  C25   0.020
 FBO  plan-2  C26   0.020
 FBO  plan-2  C27   0.020
 FBO  plan-2  C28   0.020
 FBO  plan-2  C29   0.020
 FBO  plan-2  H25   0.020
 FBO  plan-2  H26   0.020
 FBO  plan-2  H27   0.020
 FBO  plan-2  H28   0.020
 FBO  plan-2  H29   0.020
 FBO  plan-3  C8    0.020
 FBO  plan-3  C9    0.020
 FBO  plan-3  N10   0.020
 FBO  plan-3  O11   0.020
 FBO  plan-3  C14   0.020
 FBO  plan-3  HN10  0.020
 FBO  plan-4  C14   0.020
 FBO  plan-4  C30   0.020
 FBO  plan-4  O31   0.020
 FBO  plan-4  N32   0.020
 FBO  plan-4  O33   0.020
 FBO  plan-4  HN32  0.020
 FBO  plan-5  N18   0.020
 FBO  plan-5  C20   0.020
 FBO  plan-5  O21   0.020
 FBO  plan-5  O22   0.020

