# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 09:33:48 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: [(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)borate(1-)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@](CCCC[B-](O)(O)O)(C(F)F)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
 4U7  4U7  '[(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)borate(1-)'  L-peptide  31  16  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4U7
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
 4U7  B1    B  B     -1   0.431   4.4518   0.1184   0.0794
 4U7  C1    C  CT     0  -0.165  -2.1275   0.1211  -0.4083
 4U7  N1    N  NH2    0  -0.795  -2.2792   0.2913  -1.8416
 4U7  C2    C  C      0   0.561  -3.1826   0.9252   0.3547
 4U7  O2    O  OB     0  -0.747   5.5615  -0.7437  -0.3851
 4U7  C3    C  CH2    0  -0.423  -0.7450   0.5394   0.1396
 4U7  O3    O  OB     0  -0.753   4.5711   0.0569   1.5531
 4U7  C4    C  CH2    0  -0.428   0.4421  -0.2066  -0.4605
 4U7  O4    O  OB     0  -0.750   4.5859   1.5086  -0.4244
 4U7  C5    C  CH2    0  -0.428   1.7742   0.3047   0.0815
 4U7  O5    O  O      0  -0.435  -3.2861   0.8913   1.5547
 4U7  C6    C  CH2    0  -0.640   2.9961  -0.4324  -0.4595
 4U7  C9    C  CH1    0   0.558  -2.4044  -1.3630  -0.1501
 4U7  H1N1  H  HNH2   0   0.362  -2.1236   1.2579  -2.1012
 4U7  H2N1  H  HNH2   0   0.359  -1.5582  -0.2358  -2.3199
 4U7  HO2   H  H      0   0.417   5.4279  -0.9347  -1.3157
 4U7  H13   H  HCH2   0   0.243  -0.6281   1.6088  -0.0671
 4U7  H23   H  HCH2   0   0.240  -0.7222   0.4372   1.2260
 4U7  HO3   H  H      0   0.417   3.8230   0.5112   1.9461
 4U7  H14   H  HCH2   0   0.214   0.3664  -1.2790  -0.2529
 4U7  H24   H  HCH2   0   0.204   0.4460  -0.1051  -1.5509
 4U7  HO4   H  H      0   0.417   5.4348   1.8589  -0.1389
 4U7  H15   H  HCH2   0   0.198   1.8556   1.3750  -0.1366
 4U7  H25   H  HCH2   0   0.182   1.7471   0.2275   1.1763
 4U7  H16   H  HCH2   0   0.152   2.9541  -0.3956  -1.5594
 4U7  H26   H  HCH2   0   0.154   2.8830  -1.4985  -0.2123
 4U7  H9    H  HCH1   0   0.214  -1.8337  -2.0043  -0.8254
 4U7  H151  H  HOH1   0   0.485  -4.5614   2.1866   0.1239
 4U7  F1    F  F      0  -0.331  -2.1152  -1.7224   1.1252
 4U7  O1    O  OH1    0  -0.573  -3.9421   1.6769  -0.4214
 4U7  F2    F  F      0  -0.342  -3.7288  -1.6230  -0.3349

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
 4U7  B1  O3    single  1.480  0.020  1.480
 4U7  B1  O2    single  1.480  0.020  1.480
 4U7  C1  C3    single  1.545  0.020  1.545
 4U7  C1  N1    single  1.451  0.020  1.451
 4U7  F1  C9    single  1.356  0.020  1.356
 4U7  N1  H1N1  single  0.890  0.020  1.040
 4U7  N1  H2N1  single  0.890  0.020  1.040
 4U7  O1  C2    single  1.321  0.020  1.321
 4U7  C2  C1    single  1.530  0.020  1.530
 4U7  C2  O5    double  1.205  0.020  1.205
 4U7  O2  HO2   single  0.850  0.020  0.980
 4U7  C3  H13   single  0.970  0.020  1.090
 4U7  C3  H23   single  0.970  0.020  1.090
 4U7  O3  HO3   single  0.850  0.020  0.980
 4U7  C4  C5    single  1.526  0.020  1.526
 4U7  C4  C3    single  1.525  0.020  1.525
 4U7  C4  H14   single  0.970  0.020  1.090
 4U7  C4  H24   single  0.970  0.020  1.090
 4U7  O4  B1    single  1.485  0.020  1.485
 4U7  O4  HO4   single  0.850  0.020  0.980
 4U7  C5  C6    single  1.526  0.020  1.526
 4U7  C5  H15   single  0.970  0.020  1.090
 4U7  C5  H25   single  0.970  0.020  1.090
 4U7  C6  B1    single  1.647  0.020  1.647
 4U7  C6  H16   single  0.970  0.020  1.090
 4U7  C6  H26   single  0.970  0.020  1.090
 4U7  C9  F2    single  1.362  0.020  1.362
 4U7  C9  C1    single  1.532  0.020  1.532
 4U7  C9  H9    single  0.970  0.020  1.090
 4U7  O1  H151  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
 4U7  C6    B1  O4    106.38  3.000
 4U7  C6    B1  O3    112.53  3.000
 4U7  O4    B1  O3    111.69  3.000
 4U7  C6    B1  O2    111.42  3.000
 4U7  O4    B1  O2    111.79  3.000
 4U7  O3    B1  O2    103.17  3.000
 4U7  C9    C1  C3    111.37  3.000
 4U7  C9    C1  C2    107.49  3.000
 4U7  C3    C1  C2    107.33  3.000
 4U7  C9    C1  N1    105.14  3.000
 4U7  C2    C1  N1    111.02  3.000
 4U7  C3    C1  N1    114.34  3.000
 4U7  H2N1  N1  H1N1  105.43  3.000
 4U7  H2N1  N1  C1    109.32  3.000
 4U7  H1N1  N1  C1    110.42  3.000
 4U7  O5    C2  O1    123.50  3.000
 4U7  O5    C2  C1    122.75  3.000
 4U7  O1    C2  C1    113.74  3.000
 4U7  HO2   O2  B1    108.42  3.000
 4U7  H23   C3  H13   106.08  3.000
 4U7  H23   C3  C4    109.24  3.000
 4U7  H13   C3  C4    108.68  3.000
 4U7  C4    C3  C1    115.12  3.000
 4U7  H23   C3  C1    110.27  3.000
 4U7  H13   C3  C1    107.03  3.000
 4U7  HO3   O3  B1    108.98  3.000
 4U7  H24   C4  H14   106.24  3.000
 4U7  H24   C4  C5    108.62  3.000
 4U7  H14   C4  C5    108.73  3.000
 4U7  H24   C4  C3    110.44  3.000
 4U7  H14   C4  C3    110.53  3.000
 4U7  C5    C4  C3    112.07  3.000
 4U7  HO4   O4  B1    108.66  3.000
 4U7  H25   C5  H15   105.61  3.000
 4U7  H25   C5  C6    109.83  3.000
 4U7  H15   C5  C6    109.99  3.000
 4U7  H25   C5  C4    108.00  3.000
 4U7  H15   C5  C4    108.76  3.000
 4U7  C6    C5  C4    114.28  3.000
 4U7  H26   C6  H16   104.65  3.000
 4U7  H26   C6  C5    107.82  3.000
 4U7  H16   C6  C5    107.90  3.000
 4U7  H26   C6  B1    109.96  3.000
 4U7  H16   C6  B1    110.44  3.000
 4U7  C5    C6  B1    115.47  3.000
 4U7  H9    C9  F2    108.18  3.000
 4U7  H9    C9  F1    108.32  3.000
 4U7  F2    C9  F1    106.51  3.000
 4U7  H9    C9  C1    111.73  3.000
 4U7  F2    C9  C1    109.75  3.000
 4U7  F1    C9  C1    112.13  3.000
 4U7  H151  O1  C2    109.62  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
 4U7  CONST_01  H151  O1  C2  C1  180.00   0.0  0
 4U7  Var_01    C4    C5  C6  B1  178.64  30.0  1
 4U7  Var_02    C5    C6  B1  O2  174.03  30.0  3
 4U7  Var_03    C6    C5  C4  C3  178.50  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
 4U7  chir_01  C1  N1  C2  C9  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
 4U7  plan-1  C1    0.020
 4U7  plan-1  C2    0.020
 4U7  plan-1  O5    0.020
 4U7  plan-1  H151  0.020
 4U7  plan-1  O1    0.020

