# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:00:19 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  28  15  .  2022-03-18  2022-07-25
;
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   4.7774  -0.0096  -0.0500
 FB5  F1    F  F      0  -0.348  -1.7602   1.4194  -1.4695
 FB5  N1    N  NH2    0  -0.829  -1.8807   0.0195   1.8430
 FB5  O1    O  OH1    0  -0.631   4.9203  -1.3370  -0.3317
 FB5  C2    C  C      0   0.431  -2.7901  -1.1571  -0.1254
 FB5  F2    F  F      0  -0.356  -3.3913   1.5550  -0.0227
 FB5  O2    O  OH1    0  -0.633   5.8101   0.8865  -0.0730
 FB5  C3    C  CT     0  -0.164  -1.7550  -0.1128   0.4008
 FB5  C4    C  CH2    0  -0.418   2.1530  -0.2918  -0.1095
 FB5  C5    C  CH2    0  -0.663   3.3508   0.5293   0.3628
 FB5  C6    C  CH2    0  -0.430  -0.3619  -0.5890  -0.0599
 FB5  C7    C  CH1    0   0.566  -2.0585   1.2755  -0.1467
 FB5  C8    C  CH2    0  -0.428   0.8211   0.2736   0.3719
 FB5  HN1   H  HNH2   0   0.344  -2.1828  -0.8715   2.2145
 FB5  HN1A  H  HNH2   0   0.339  -0.9932   0.2479   2.2711
 FB5  HO1   H  HOH1   0   0.479   5.8109  -1.6281  -0.5509
 FB5  HO2   H  HOH1   0   0.478   6.6755   0.5239  -0.2875
 FB5  H4    H  HCH2   0   0.210   2.1447  -0.3440  -1.2029
 FB5  H4A   H  HCH2   0   0.211   2.2467  -1.3249   0.2383
 FB5  H5    H  HCH2   0   0.232   3.3311   0.5856   1.4601
 FB5  H5A   H  HCH2   0   0.224   3.2383   1.5681   0.0337
 FB5  H6    H  HCH2   0   0.224  -0.2166  -1.5994   0.3385
 FB5  H6A   H  HCH2   0   0.224  -0.3536  -0.6908  -1.1470
 FB5  H7    H  HCH1   0   0.180  -1.5125   2.0524   0.3950
 FB5  H8    H  HCH2   0   0.203   0.8587   0.3527   1.4641
 FB5  H8A   H  HCH2   0   0.216   0.7112   1.2969  -0.0016
 FB5  O3    O  OC    -1  -0.594  -3.2570  -1.9493   0.7153
 FB5  O4    O  O      0  -0.592  -3.0197  -1.1412  -1.3456

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  1.365  0.020  1.365
 FB5  B1  C5    single  1.580  0.020  1.580
 FB5  B1  O2    single  1.367  0.020  1.367
 FB5  C7  F1    single  1.364  0.020  1.364
 FB5  N1  C3    single  1.454  0.020  1.454
 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    deloc   1.242  0.020  1.242
 FB5  C3  C2    single  1.562  0.020  1.562
 FB5  C2  O3    deloc   1.246  0.020  1.246
 FB5  F2  C7    single  1.367  0.020  1.367
 FB5  O2  HO2   single  0.850  0.020  0.980
 FB5  C3  C6    single  1.543  0.020  1.543
 FB5  C3  C7    single  1.523  0.020  1.523
 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  1.526  0.020  1.526
 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   117.57  3.000
 FB5  O2    B1  O1   123.71  3.000
 FB5  C5    B1  O1   118.71  3.000
 FB5  HN1A  N1  HN1  107.78  3.000
 FB5  HN1A  N1  C3   111.38  3.000
 FB5  HN1   N1  C3   108.07  3.000
 FB5  HO1   O1  B1   115.99  3.000
 FB5  O4    C2  O3   127.01  3.000
 FB5  O3    C2  C3   116.50  3.000
 FB5  O4    C2  C3   116.42  3.000
 FB5  HO2   O2  B1   115.84  3.000
 FB5  C7    C3  C6   110.74  3.000
 FB5  C7    C3  C2   110.87  3.000
 FB5  C6    C3  C2   106.95  3.000
 FB5  C7    C3  N1   104.86  3.000
 FB5  C6    C3  N1   113.74  3.000
 FB5  C2    C3  N1   109.74  3.000
 FB5  H4A   C4  H4   105.85  3.000
 FB5  H4A   C4  C8   108.93  3.000
 FB5  H4    C4  C8   109.05  3.000
 FB5  H4A   C4  C5   110.02  3.000
 FB5  H4    C4  C5   109.91  3.000
 FB5  C8    C4  C5   112.84  3.000
 FB5  H5A   C5  H5   104.45  3.000
 FB5  H5A   C5  C4   109.66  3.000
 FB5  H5    C5  C4   108.80  3.000
 FB5  H5A   C5  B1   109.73  3.000
 FB5  H5    C5  B1   107.13  3.000
 FB5  C4    C5  B1   116.36  3.000
 FB5  H6A   C6  H6   105.96  3.000
 FB5  H6A   C6  C8   109.17  3.000
 FB5  H6    C6  C8   108.39  3.000
 FB5  H6A   C6  C3   109.45  3.000
 FB5  H6    C6  C3   107.21  3.000
 FB5  C8    C6  C3   116.17  3.000
 FB5  H7    C7  C3   111.72  3.000
 FB5  H7    C7  F2   107.26  3.000
 FB5  C3    C7  F2   110.36  3.000
 FB5  H7    C7  F1   107.24  3.000
 FB5  C3    C7  F1   113.66  3.000
 FB5  F2    C7  F1   106.24  3.000
 FB5  H8A   C8  H8   106.02  3.000
 FB5  H8A   C8  C6   110.72  3.000
 FB5  H8    C8  C6   110.45  3.000
 FB5  H8A   C8  C4   109.05  3.000
 FB5  H8    C8  C4   108.15  3.000
 FB5  C6    C8  C4   112.22  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  Var_01  C8  C4  C5  B1   178.08  30.0  3
 FB5  Var_02  C4  C5  B1  O1   -23.97  30.0  3
 FB5  Var_03  C4  C8  C6  C3   178.96  30.0  1
 FB5  Var_04  C6  C8  C4  C5  -177.67  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  O3  0.020
 FB5  plan-1  O4  0.020

