# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:58:57 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 6-(dihydroxyboranyl)-2-methyl-L-norleucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@](N)(CCCCB(O)O)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
 FB6  FB6  6-(dihydroxyboranyl)-2-methyl-L-norleucine  L-peptide  29  13  .  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_FB6
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
 FB6  B1    B  B     0   0.527   4.2483  -0.2221   0.0909
 FB6  C1    C  C     0   0.573  -3.3463  -0.5244  -0.1993
 FB6  N1    N  NH2   0  -0.788  -2.3971   1.2399   1.2016
 FB6  O1    O  O     0  -0.454  -3.5747  -1.1027  -1.2348
 FB6  C2    C  CT    0  -0.052  -2.2416   0.5181  -0.0507
 FB6  O2    O  OH1   0  -0.632   5.3741   0.4037  -0.3678
 FB6  C3    C  CH2   0  -0.424   1.6154  -0.2648  -0.0500
 FB6  O3    O  OH1   0  -0.632   4.2459  -1.4818   0.6166
 FB6  C4    C  CH2   0  -0.662   2.8867   0.5774   0.0359
 FB6  C5    C  CH2   0  -0.418  -0.9106  -0.2683  -0.1617
 FB6  C6    C  CH3   0  -0.655  -2.3865   1.5184  -1.1991
 FB6  C7    C  CH2   0  -0.419   0.3462   0.5817  -0.0297
 FB6  HN1   H  HNH2  0   0.346  -2.1452   0.6566   1.9910
 FB6  HN1A  H  HNH2  0   0.351  -1.7530   2.0208   1.2174
 FB6  HO2   H  HOH1  0   0.478   6.1925  -0.0963  -0.2856
 FB6  H3    H  HCH2  0   0.210   1.6306  -0.8670  -0.9649
 FB6  H3A   H  HCH2  0   0.213   1.5779  -0.9781   0.7784
 FB6  HO3   H  HOH1  0   0.479   5.1033  -1.9159   0.6682
 FB6  H4    H  HCH2  0   0.232   2.8402   1.2014   0.9394
 FB6  H4A   H  HCH2  0   0.224   2.9097   1.2924  -0.7935
 FB6  HO4   H  HOH1  0   0.479  -4.6569  -1.4758   0.7645
 FB6  H5    H  HCH2  0   0.230  -0.8960  -1.0383   0.6194
 FB6  H6    H  HCH3  0   0.239  -1.6249   2.2945  -1.1233
 FB6  H6A   H  HCH3  0   0.238  -2.2746   1.0332  -2.1665
 FB6  H6B   H  HCH3  0   0.244  -3.3601   2.0092  -1.1699
 FB6  H7    H  HCH2  0   0.206   0.3213   1.1518   0.9048
 FB6  H15   H  HCH2  0   0.228  -0.8858  -0.8004  -1.1170
 FB6  H16   H  HCH2  0   0.220   0.3951   1.3171  -0.8384
 FB6  O4    O  OH1   0  -0.581  -4.0065  -0.7742   0.9213

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
 FB6  B1  C4    single  1.580  0.020  1.580
 FB6  B1  O2    single  1.367  0.020  1.367
 FB6  C1  O4    single  1.324  0.020  1.324
 FB6  N1  C2    single  1.454  0.020  1.454
 FB6  N1  HN1   single  0.890  0.020  1.040
 FB6  N1  HN1A  single  0.890  0.020  1.040
 FB6  O1  C1    double  1.208  0.020  1.208
 FB6  C2  C1    single  1.526  0.020  1.526
 FB6  C2  C5    single  1.550  0.020  1.550
 FB6  C2  C6    single  1.530  0.020  1.530
 FB6  O2  HO2   single  0.850  0.020  0.980
 FB6  C3  H3    single  0.970  0.020  1.090
 FB6  C3  H3A   single  0.970  0.020  1.090
 FB6  O3  B1    single  1.365  0.020  1.365
 FB6  O3  HO3   single  0.850  0.020  0.980
 FB6  C4  C3    single  1.527  0.020  1.527
 FB6  C4  H4    single  0.970  0.020  1.090
 FB6  C4  H4A   single  0.970  0.020  1.090
 FB6  O4  HO4   single  0.850  0.020  0.980
 FB6  C5  H5    single  0.970  0.020  1.090
 FB6  C6  H6    single  0.970  0.020  1.090
 FB6  C6  H6A   single  0.970  0.020  1.090
 FB6  C6  H6B   single  0.970  0.020  1.090
 FB6  C7  C3    single  1.526  0.020  1.526
 FB6  C7  C5    single  1.523  0.020  1.523
 FB6  C7  H7    single  0.970  0.020  1.090
 FB6  C5  H15   single  0.970  0.020  1.090
 FB6  C7  H16   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
 FB6  C4    B1  O3   118.61  3.000
 FB6  O3    B1  O2   123.57  3.000
 FB6  C4    B1  O2   117.80  3.000
 FB6  O4    C1  C2   114.03  3.000
 FB6  C2    C1  O1   123.19  3.000
 FB6  O4    C1  O1   122.74  3.000
 FB6  HN1A  N1  HN1  105.88  3.000
 FB6  HN1A  N1  C2   109.16  3.000
 FB6  HN1   N1  C2   111.02  3.000
 FB6  C6    C2  C5   111.06  3.000
 FB6  C6    C2  N1   108.17  3.000
 FB6  C5    C2  N1   113.92  3.000
 FB6  C6    C2  C1   107.75  3.000
 FB6  C5    C2  C1   105.55  3.000
 FB6  N1    C2  C1   110.22  3.000
 FB6  HO2   O2  B1   115.70  3.000
 FB6  H3A   C3  H3   105.93  3.000
 FB6  H3A   C3  C7   108.86  3.000
 FB6  H3    C3  C7   109.13  3.000
 FB6  C7    C3  C4   112.68  3.000
 FB6  H3A   C3  C4   110.21  3.000
 FB6  H3    C3  C4   109.79  3.000
 FB6  HO3   O3  B1   115.81  3.000
 FB6  H4A   C4  H4   104.64  3.000
 FB6  H4A   C4  C3   109.56  3.000
 FB6  H4    C4  C3   108.91  3.000
 FB6  H4A   C4  B1   109.79  3.000
 FB6  H4    C4  B1   107.17  3.000
 FB6  C3    C4  B1   116.12  3.000
 FB6  H15   C5  H5   106.27  3.000
 FB6  H15   C5  C7   109.18  3.000
 FB6  H5    C5  C7   108.61  3.000
 FB6  H15   C5  C2   109.20  3.000
 FB6  C7    C5  C2   114.79  3.000
 FB6  H5    C5  C2   108.46  3.000
 FB6  H6B   C6  H6A  108.43  3.000
 FB6  H6B   C6  H6   107.54  3.000
 FB6  H6A   C6  H6   107.90  3.000
 FB6  H6B   C6  C2   111.02  3.000
 FB6  H6A   C6  C2   111.48  3.000
 FB6  H6    C6  C2   110.32  3.000
 FB6  H16   C7  H7   106.38  3.000
 FB6  H16   C7  C5   110.36  3.000
 FB6  H7    C7  C5   110.23  3.000
 FB6  H16   C7  C3   109.02  3.000
 FB6  H7    C7  C3   108.61  3.000
 FB6  C5    C7  C3   112.06  3.000
 FB6  HO4   O4  C1   109.52  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
 FB6  CONST_01  HO4  O4  C1  O1    0.00   0.0  0
 FB6  Var_01    C7   C3  C4  B1  177.18  30.0  3
 FB6  Var_02    C3   C7  C5  C2  175.99  30.0  1
 FB6  Var_03    C3   C4  B1  O2  153.94  30.0  3
 FB6  Var_04    C5   C7  C3  C4  178.14  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
 FB6  chir_01  C2  C1  C5  C6  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
 FB6  plan-1  C1   0.020
 FB6  plan-1  O1   0.020
 FB6  plan-1  C2   0.020
 FB6  plan-1  HO4  0.020
 FB6  plan-1  O4   0.020

