# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:39:17 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 2-(difluoromethyl)-6-(dihydroxyboranyl)-L-norleucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@](CCCCB(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
 FB5  FB5  2-(difluoromethyl)-6-(dihydroxyboranyl)-L-norleucine  L-peptide  29  15  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FB5
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
 FB5  B1    B  B     0   0.526   4.7617  -0.0494   0.0081
 FB5  F1    F  F     0  -0.331  -1.8176   1.4145  -1.4750
 FB5  N1    N  NH2   0  -0.795  -1.8814  -0.0154   1.8179
 FB5  O1    O  OH1   0  -0.631   4.9113  -1.3806  -0.2514
 FB5  C2    C  C     0   0.560  -2.8185  -1.0384  -0.2084
 FB5  F2    F  F     0  -0.340  -3.3795   1.5876   0.0306
 FB5  O2    O  OH1   0  -0.632   5.7894   0.8514  -0.0249
 FB5  C3    C  CT    0  -0.162  -1.7545  -0.1040   0.3765
 FB5  C4    C  CH2   0  -0.423   2.1395  -0.3122  -0.1170
 FB5  O4    O  O     0  -0.434  -2.8651  -1.3196  -1.3792
 FB5  C5    C  CH2   0  -0.663   3.3303   0.4864   0.4086
 FB5  C6    C  CH2   0  -0.424  -0.3745  -0.5898  -0.1181
 FB5  C7    C  CH1   0   0.557  -2.0593   1.3052  -0.1447
 FB5  C8    C  CH2   0  -0.430   0.8050   0.2482   0.3626
 FB5  HN1   H  HNH2  0   0.363  -1.6991  -0.9152   2.2448
 FB5  HN1A  H  HNH2  0   0.360  -1.1746   0.6096   2.1862
 FB5  HO1   H  HOH1  0   0.479   5.8036  -1.6718  -0.4635
 FB5  HO2   H  HOH1  0   0.478   6.6581   0.4906  -0.2289
 FB5  HO3   H  HOH1  0   0.485  -4.3041  -2.0943   0.2545
 FB5  H4    H  HCH2  0   0.214   2.1517  -0.3246  -1.2115
 FB5  H4A   H  HCH2  0   0.216   2.2193  -1.3571   0.1960
 FB5  H5    H  HCH2  0   0.233   3.2875   0.5030   1.5063
 FB5  H5A   H  HCH2  0   0.225   3.2292   1.5357   0.1122
 FB5  H6    H  HCH2  0   0.246  -0.2434  -1.6167   0.2385
 FB5  H6A   H  HCH2  0   0.243  -0.3614  -0.6445  -1.2074
 FB5  H7    H  HCH1  0   0.216  -1.4744   2.0668   0.3757
 FB5  H8    H  HCH2  0   0.211   0.8210   0.2878   1.4560
 FB5  H8A   H  HCH2  0   0.222   0.7105   1.2835   0.0193
 FB5  O3    O  OH1   0  -0.571  -3.6671  -1.5057   0.6882

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
 FB5  O1  B1    single  1.364  0.020  1.364
 FB5  B1  C5    single  1.580  0.020  1.580
 FB5  B1  O2    single  1.367  0.020  1.367
 FB5  C7  F1    single  1.357  0.020  1.357
 FB5  N1  C3    single  1.450  0.020  1.450
 FB5  N1  HN1   single  0.890  0.020  1.040
 FB5  N1  HN1A  single  0.890  0.020  1.040
 FB5  O1  HO1   single  0.850  0.020  0.980
 FB5  O4  C2    double  1.205  0.020  1.205
 FB5  C3  C2    single  1.532  0.020  1.532
 FB5  C2  O3    single  1.320  0.020  1.320
 FB5  F2  C7    single  1.361  0.020  1.361
 FB5  O2  HO2   single  0.850  0.020  0.980
 FB5  C3  C6    single  1.544  0.020  1.544
 FB5  C3  C7    single  1.533  0.020  1.533
 FB5  O3  HO3   single  0.850  0.020  0.980
 FB5  C8  C4    single  1.525  0.020  1.525
 FB5  C5  C4    single  1.527  0.020  1.527
 FB5  C4  H4    single  0.970  0.020  1.090
 FB5  C4  H4A   single  0.970  0.020  1.090
 FB5  C5  H5    single  0.970  0.020  1.090
 FB5  C5  H5A   single  0.970  0.020  1.090
 FB5  C8  C6    single  1.525  0.020  1.525
 FB5  C6  H6    single  0.970  0.020  1.090
 FB5  C6  H6A   single  0.970  0.020  1.090
 FB5  C7  H7    single  0.970  0.020  1.090
 FB5  C8  H8    single  0.970  0.020  1.090
 FB5  C8  H8A   single  0.970  0.020  1.090

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
 FB5  C5    B1  O2   117.63  3.000
 FB5  O2    B1  O1   123.77  3.000
 FB5  C5    B1  O1   118.58  3.000
 FB5  HN1A  N1  HN1  105.63  3.000
 FB5  HN1A  N1  C3   109.77  3.000
 FB5  HN1   N1  C3   110.44  3.000
 FB5  HO1   O1  B1   116.02  3.000
 FB5  O4    C2  O3   123.54  3.000
 FB5  O3    C2  C3   113.77  3.000
 FB5  O4    C2  C3   122.69  3.000
 FB5  HO2   O2  B1   115.89  3.000
 FB5  C7    C3  C6   110.97  3.000
 FB5  C7    C3  C2   107.03  3.000
 FB5  C6    C3  C2   107.85  3.000
 FB5  C7    C3  N1   105.33  3.000
 FB5  C6    C3  N1   114.57  3.000
 FB5  C2    C3  N1   110.86  3.000
 FB5  H4A   C4  H4   105.93  3.000
 FB5  H4A   C4  C8   108.96  3.000
 FB5  H4    C4  C8   109.18  3.000
 FB5  H4A   C4  C5   110.13  3.000
 FB5  H4    C4  C5   109.96  3.000
 FB5  C8    C4  C5   112.46  3.000
 FB5  H5A   C5  H5   104.62  3.000
 FB5  H5A   C5  C4   109.63  3.000
 FB5  H5    C5  C4   108.75  3.000
 FB5  H5A   C5  B1   109.88  3.000
 FB5  H5    C5  B1   107.08  3.000
 FB5  C4    C5  B1   116.22  3.000
 FB5  H6A   C6  H6   106.06  3.000
 FB5  H6A   C6  C8   109.47  3.000
 FB5  H6    C6  C8   108.68  3.000
 FB5  H6A   C6  C3   110.26  3.000
 FB5  H6    C6  C3   107.32  3.000
 FB5  C8    C6  C3   114.67  3.000
 FB5  H7    C7  C3   111.87  3.000
 FB5  H7    C7  F2   108.26  3.000
 FB5  C3    C7  F2   109.86  3.000
 FB5  H7    C7  F1   108.40  3.000
 FB5  C3    C7  F1   111.84  3.000
 FB5  F2    C7  F1   106.40  3.000
 FB5  H8A   C8  H8   106.28  3.000
 FB5  H8A   C8  C6   110.74  3.000
 FB5  H8    C8  C6   110.26  3.000
 FB5  H8A   C8  C4   108.93  3.000
 FB5  H8    C8  C4   108.35  3.000
 FB5  C6    C8  C4   112.08  3.000
 FB5  HO3   O3  C2   109.48  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
 FB5  CONST_01  HO3  O3  C2  C3   180.00   0.0  0
 FB5  Var_01    C8   C4  C5  B1   177.85  30.0  3
 FB5  Var_02    C4   C5  B1  O1   -27.06  30.0  3
 FB5  Var_03    C4   C8  C6  C3   177.91  30.0  1
 FB5  Var_04    C6   C8  C4  C5  -177.57  30.0  1

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
 FB5  chir_01  C3  C2  C6  C7  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
 FB5  plan-1  C2   0.020
 FB5  plan-1  C3   0.020
 FB5  plan-1  O4   0.020
 FB5  plan-1  HO3  0.020
 FB5  plan-1  O3   0.020

