# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 04:31:35 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: (2R)-2-amino-4-boronobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CCB(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
 XUJ  XUJ  "(2R)-2-amino-4-boronobutanoic acid"  ligand  19  10  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_XUJ
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
 XUJ  BAI  B  B      0   0.534  -22.7278  -28.9146  -10.4844
 XUJ  OAK  O  OH1    0  -0.622  -21.6487  -28.0917  -10.6233
 XUJ  OAL  O  OH1    0  -0.616  -22.7803  -29.9147  -11.4119
 XUJ  CAH  C  CH2    0  -0.710  -23.8038  -28.7495   -9.3342
 XUJ  CAG  C  CH2    0  -0.419  -24.1202  -27.3050   -8.9379
 XUJ  CAD  C  CH1    0  -0.211  -25.1941  -27.2022   -7.8568
 XUJ  NAF  N  NH2    0  -0.815  -24.7808  -27.9233   -6.6605
 XUJ  CAB  C  C      0   0.413  -25.5544  -25.7328   -7.5073
 XUJ  OAC  O  O      0  -0.604  -25.5645  -24.9158   -8.4481
 XUJ  OAA  O  OC    -1  -0.604  -25.8467  -25.4953   -6.3168
 XUJ  H1   H  HOH1   0   0.471  -21.6248  -27.3897   -9.9675
 XUJ  H2   H  HOH1   0   0.470  -23.5473  -30.4819  -11.2977
 XUJ  H3   H  HCH2   0   0.220  -24.7338  -29.2607   -9.6103
 XUJ  H4   H  HCH2   0   0.239  -23.4299  -29.2912   -8.4557
 XUJ  H5   H  HCH2   0   0.193  -23.2145  -26.8059   -8.5731
 XUJ  H6   H  HCH2   0   0.211  -24.4518  -26.7464   -9.8149
 XUJ  H7   H  HCH1   0   0.190  -26.1175  -27.6309   -8.2889
 XUJ  H8   H  HNH2   0   0.332  -25.3089  -27.5515   -5.8819
 XUJ  H9   H  HNH2   0   0.329  -25.0206  -28.9021   -6.7390

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
 XUJ  OAL  BAI  single  1.365  0.020  1.365
 XUJ  BAI  OAK  single  1.364  0.020  1.364
 XUJ  BAI  CAH  single  1.584  0.020  1.584
 XUJ  CAH  CAG  single  1.531  0.020  1.531
 XUJ  CAG  CAD  single  1.527  0.020  1.527
 XUJ  OAC  CAB  deloc   1.246  0.020  1.246
 XUJ  CAD  CAB  single  1.553  0.020  1.553
 XUJ  CAD  NAF  single  1.457  0.020  1.457
 XUJ  CAB  OAA  deloc   1.249  0.020  1.249
 XUJ  OAK  H1   single  0.850  0.020  0.980
 XUJ  OAL  H2   single  0.850  0.020  0.980
 XUJ  CAH  H3   single  0.970  0.020  1.090
 XUJ  CAH  H4   single  0.970  0.020  1.090
 XUJ  CAG  H5   single  0.970  0.020  1.090
 XUJ  CAG  H6   single  0.970  0.020  1.090
 XUJ  CAD  H7   single  0.970  0.020  1.090
 XUJ  NAF  H8   single  0.890  0.020  1.040
 XUJ  NAF  H9   single  0.890  0.020  1.040

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
 XUJ  CAH  BAI  OAL  122.94  3.000
 XUJ  CAH  BAI  OAK  123.27  3.000
 XUJ  OAL  BAI  OAK  113.77  3.000
 XUJ  H1   OAK  BAI  113.00  3.000
 XUJ  H2   OAL  BAI  112.49  3.000
 XUJ  H4   CAH  H3   105.09  3.000
 XUJ  H4   CAH  CAG  109.20  3.000
 XUJ  H3   CAH  CAG  109.25  3.000
 XUJ  H4   CAH  BAI  107.36  3.000
 XUJ  H3   CAH  BAI  110.17  3.000
 XUJ  CAG  CAH  BAI  115.26  3.000
 XUJ  H6   CAG  H5   106.58  3.000
 XUJ  H6   CAG  CAD  108.71  3.000
 XUJ  H5   CAG  CAD  108.34  3.000
 XUJ  H6   CAG  CAH  109.74  3.000
 XUJ  H5   CAG  CAH  110.17  3.000
 XUJ  CAD  CAG  CAH  113.08  3.000
 XUJ  H7   CAD  CAB  105.13  3.000
 XUJ  H7   CAD  NAF  111.46  3.000
 XUJ  CAB  CAD  NAF  110.45  3.000
 XUJ  H7   CAD  CAG  106.52  3.000
 XUJ  NAF  CAD  CAG  110.40  3.000
 XUJ  CAB  CAD  CAG  112.71  3.000
 XUJ  H9   NAF  H8   106.96  3.000
 XUJ  H9   NAF  CAD  110.39  3.000
 XUJ  H8   NAF  CAD  107.58  3.000
 XUJ  OAA  CAB  OAC  126.39  3.000
 XUJ  OAA  CAB  CAD  116.68  3.000
 XUJ  OAC  CAB  CAD  116.90  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
 XUJ  Var_01  CAD  CAG  CAH  BAI   178.21  30.0  3
 XUJ  Var_02  CAG  CAH  BAI  OAK    35.78  30.0  3
 XUJ  Var_03  CAG  CAH  BAI  OAL  -145.73  30.0  3
 XUJ  Var_04  H5   CAG  CAH  BAI   -60.40  30.0  3
 XUJ  Var_05  H6   CAG  CAH  BAI    56.65  30.0  3
 XUJ  Var_06  H3   CAH  BAI  OAK   159.96  30.0  3
 XUJ  Var_07  H4   CAH  BAI  OAK   -86.12  30.0  3
 XUJ  Var_08  H3   CAH  BAI  OAL   -21.55  30.0  3
 XUJ  Var_09  H4   CAH  BAI  OAL    92.37  30.0  3
 XUJ  Var_10  H3   CAH  CAG  CAD    53.55  30.0  1
 XUJ  Var_11  H4   CAH  CAG  CAD   -60.88  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
 XUJ  chir_01  CAD  CAG  CAB  NAF  positiv

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
 XUJ  plan-1  CAD  0.020
 XUJ  plan-1  CAB  0.020
 XUJ  plan-1  OAC  0.020
 XUJ  plan-1  OAA  0.020

