# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:03:03 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  28  13  .  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_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   0.526   4.3032  -0.1709   0.0267
 FB6  C1    C  C      0   0.426  -3.3197  -0.6238  -0.1310
 FB6  N1    N  NH2    0  -0.807  -2.4078   1.1770   1.2518
 FB6  O1    O  O      0  -0.608  -3.6636  -0.9586  -1.2815
 FB6  C2    C  CT     0  -0.031  -2.2181   0.4649  -0.0102
 FB6  O2    O  OH1    0  -0.633   5.4083   0.4522  -0.4845
 FB6  C3    C  CH2    0  -0.420   1.6663  -0.2563  -0.0322
 FB6  O3    O  OH1    0  -0.631   4.3336  -1.4090   0.6004
 FB6  C4    C  CH2    0  -0.661   2.9285   0.6050  -0.0264
 FB6  C5    C  CH2    0  -0.411  -0.8706  -0.2919  -0.0839
 FB6  C6    C  CH3    0  -0.645  -2.3279   1.4776  -1.1465
 FB6  C7    C  CH2    0  -0.418   0.3849   0.5717  -0.0331
 FB6  HN1   H  HNH2   0   0.327  -2.4938   0.4964   1.9962
 FB6  HN1A  H  HNH2   0   0.326  -1.5906   1.7376   1.4624
 FB6  HO2   H  HOH1   0   0.478   6.2362  -0.0319  -0.4022
 FB6  H3    H  HCH2   0   0.206   1.6693  -0.9118  -0.9099
 FB6  H3A   H  HCH2   0   0.209   1.6594  -0.9207   0.8372
 FB6  HO3   H  HOH1   0   0.478   5.1980  -1.8296   0.6444
 FB6  H4    H  HCH2   0   0.230   2.8977   1.2734   0.8456
 FB6  H4A   H  HCH2   0   0.222   2.9155   1.2779  -0.8907
 FB6  H5    H  HCH2   0   0.207  -0.8377  -1.0107   0.7438
 FB6  H6    H  HCH3   0   0.207  -1.6172   2.2966  -1.0165
 FB6  H6A   H  HCH3   0   0.212  -2.1280   1.0189  -2.1138
 FB6  H6B   H  HCH3   0   0.215  -3.3253   1.9186  -1.1809
 FB6  H7    H  HCH2   0   0.197   0.3807   1.2012   0.8642
 FB6  H15   H  HCH2   0   0.204  -0.8487  -0.8860  -1.0043
 FB6  H16   H  HCH2   0   0.212   0.4063   1.2580  -0.8854
 FB6  O4    O  OC    -1  -0.614  -3.7417  -1.1193   0.9348

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  1.579  0.020  1.579
 FB6  B1  O2    single  1.368  0.020  1.368
 FB6  C1  O4    deloc   1.249  0.020  1.249
 FB6  N1  C2    single  1.461  0.020  1.461
 FB6  N1  HN1   single  0.890  0.020  1.040
 FB6  N1  HN1A  single  0.890  0.020  1.040
 FB6  O1  C1    deloc   1.247  0.020  1.247
 FB6  C2  C1    single  1.554  0.020  1.554
 FB6  C2  C5    single  1.547  0.020  1.547
 FB6  C2  C6    single  1.526  0.020  1.526
 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  1.528  0.020  1.528
 FB6  C4  H4    single  0.970  0.020  1.090
 FB6  C4  H4A   single  0.970  0.020  1.090
 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  1.525  0.020  1.525
 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   118.63  3.000
 FB6  O3    B1  O2   123.53  3.000
 FB6  C4    B1  O2   117.84  3.000
 FB6  O4    C1  C2   116.83  3.000
 FB6  C2    C1  O1   117.10  3.000
 FB6  O4    C1  O1   126.01  3.000
 FB6  HN1A  N1  HN1  106.72  3.000
 FB6  HN1A  N1  C2   110.15  3.000
 FB6  HN1   N1  C2   108.57  3.000
 FB6  C6    C2  C5   110.60  3.000
 FB6  C6    C2  N1   108.08  3.000
 FB6  C5    C2  N1   113.11  3.000
 FB6  C6    C2  C1   110.87  3.000
 FB6  C5    C2  C1   105.73  3.000
 FB6  N1    C2  C1   108.45  3.000
 FB6  HO2   O2  B1   115.72  3.000
 FB6  H3A   C3  H3   105.86  3.000
 FB6  H3A   C3  C7   108.95  3.000
 FB6  H3    C3  C7   109.06  3.000
 FB6  C7    C3  C4   112.82  3.000
 FB6  H3A   C3  C4   110.15  3.000
 FB6  H3    C3  C4   109.76  3.000
 FB6  HO3   O3  B1   115.83  3.000
 FB6  H4A   C4  H4   104.60  3.000
 FB6  H4A   C4  C3   109.48  3.000
 FB6  H4    C4  C3   108.82  3.000
 FB6  H4A   C4  B1   109.79  3.000
 FB6  H4    C4  B1   107.25  3.000
 FB6  C3    C4  B1   116.25  3.000
 FB6  H15   C5  H5   106.14  3.000
 FB6  H15   C5  C7   108.58  3.000
 FB6  H5    C5  C7   108.75  3.000
 FB6  H15   C5  C2   108.82  3.000
 FB6  C7    C5  C2   116.00  3.000
 FB6  H5    C5  C2   108.11  3.000
 FB6  H6B   C6  H6A  108.06  3.000
 FB6  H6B   C6  H6   107.19  3.000
 FB6  H6A   C6  H6   107.59  3.000
 FB6  H6B   C6  C2   110.95  3.000
 FB6  H6A   C6  C2   111.63  3.000
 FB6  H6    C6  C2   111.24  3.000
 FB6  H16   C7  H7   106.11  3.000
 FB6  H16   C7  C5   110.20  3.000
 FB6  H7    C7  C5   110.46  3.000
 FB6  H16   C7  C3   108.92  3.000
 FB6  H7    C7  C3   108.32  3.000
 FB6  C5    C7  C3   112.59  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  Var_01  C7  C3  C4  B1  177.91  30.0  3
 FB6  Var_02  C3  C7  C5  C2  176.78  30.0  1
 FB6  Var_03  C3  C4  B1  O2  154.57  30.0  3
 FB6  Var_04  C5  C7  C3  C4  178.17  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  O4  0.020

