# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 05:12:59 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: (2R)-2-[(2-aminoethyl)amino]-4-boronobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCN[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
 XSA  XSA  "(2R)-2-[(2-aminoethyl)amino]-4-boronobutanoic acid"  ligand  27  13  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XSA
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
 XSA  CAD  C  CH1    0  -0.213  -24.7915  -26.1817   -8.4087
 XSA  CAG  C  CH2    0  -0.477  -23.5280  -26.4024   -9.2387
 XSA  OAA  O  OC    -1  -0.607  -25.6427  -24.4923   -6.9469
 XSA  OAR  O  OH1    0  -0.620  -21.9526  -29.2497  -11.3763
 XSA  BAQ  B  B      0   0.526  -22.0857  -28.1104  -10.6339
 XSA  OAS  O  OH1    0  -0.623  -21.0250  -27.2593  -10.7331
 XSA  CAP  C  CH2    0  -0.691  -23.3523  -27.8396   -9.7254
 XSA  CAB  C  C      0   0.404  -25.0036  -24.6945   -7.9999
 XSA  OAC  O  O      0  -0.603  -24.5741  -23.8246   -8.7844
 XSA  NAF  N  NH1    0  -0.591  -24.8956  -27.1321   -7.3085
 XSA  CAH  C  CH2    0  -0.279  -23.8217  -27.0810   -6.3331
 XSA  CAI  C  CH2    0  -0.297  -23.9679  -28.2091   -5.3259
 XSA  N3   N  NH2    0  -0.796  -23.8704  -29.5011   -5.9877
 XSA  H1   H  HCH1   0   0.216  -25.6358  -26.4137   -9.0764
 XSA  H2   H  HCH2   0   0.204  -22.6487  -26.0860   -8.6653
 XSA  H3   H  HCH2   0   0.230  -23.5745  -25.7275  -10.0945
 XSA  H5   H  HOH1   0   0.469  -22.7177  -29.8261  -11.2996
 XSA  H6   H  HOH1   0   0.475  -21.1294  -26.4657  -10.2014
 XSA  H7   H  HCH2   0   0.225  -24.2562  -28.1536  -10.2617
 XSA  H8   H  HCH2   0   0.244  -23.2974  -28.5189   -8.8661
 XSA  H9   H  HNH1   0   0.328  -25.7592  -26.9248   -6.8209
 XSA  H11  H  HCH2   0   0.212  -22.8641  -27.2105   -6.8433
 XSA  H12  H  HCH2   0   0.192  -23.7647  -26.1242   -5.7957
 XSA  H13  H  HCH2   0   0.212  -23.1617  -28.1245   -4.5923
 XSA  H14  H  HCH2   0   0.184  -24.9067  -28.0698   -4.7672
 XSA  H15  H  HNH2   0   0.340  -24.0688  -30.2427   -5.3287
 XSA  H16  H  HNH2   0   0.335  -24.5941  -29.5470   -6.6937

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
 XSA  OAR  BAQ  single  1.366  0.020  1.366
 XSA  BAQ  OAS  single  1.364  0.020  1.364
 XSA  BAQ  CAP  single  1.582  0.020  1.582
 XSA  CAP  CAG  single  1.528  0.020  1.528
 XSA  CAG  CAD  single  1.528  0.020  1.528
 XSA  OAC  CAB  deloc   1.248  0.020  1.248
 XSA  CAD  CAB  single  1.557  0.020  1.557
 XSA  CAD  NAF  single  1.458  0.020  1.458
 XSA  CAB  OAA  deloc   1.248  0.020  1.248
 XSA  NAF  CAH  single  1.452  0.020  1.452
 XSA  CAH  CAI  single  1.519  0.020  1.519
 XSA  N3   CAI  single  1.455  0.020  1.455
 XSA  CAD  H1   single  0.970  0.020  1.090
 XSA  CAG  H2   single  0.970  0.020  1.090
 XSA  CAG  H3   single  0.970  0.020  1.090
 XSA  OAR  H5   single  0.850  0.020  0.980
 XSA  OAS  H6   single  0.850  0.020  0.980
 XSA  CAP  H7   single  0.970  0.020  1.090
 XSA  CAP  H8   single  0.970  0.020  1.090
 XSA  NAF  H9   single  0.890  0.020  1.040
 XSA  CAH  H11  single  0.970  0.020  1.090
 XSA  CAH  H12  single  0.970  0.020  1.090
 XSA  CAI  H13  single  0.970  0.020  1.090
 XSA  CAI  H14  single  0.970  0.020  1.090
 XSA  N3   H15  single  0.890  0.020  1.040
 XSA  N3   H16  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
 XSA  H1   CAD  NAF  105.40  3.000
 XSA  H1   CAD  CAB  104.84  3.000
 XSA  NAF  CAD  CAB  114.52  3.000
 XSA  H1   CAD  CAG  105.91  3.000
 XSA  NAF  CAD  CAG  112.02  3.000
 XSA  CAB  CAD  CAG  113.16  3.000
 XSA  H3   CAG  H2   105.42  3.000
 XSA  H3   CAG  CAP  109.69  3.000
 XSA  H2   CAG  CAP  110.24  3.000
 XSA  H3   CAG  CAD  107.55  3.000
 XSA  H2   CAG  CAD  109.73  3.000
 XSA  CAP  CAG  CAD  113.84  3.000
 XSA  H5   OAR  BAQ  112.28  3.000
 XSA  CAP  BAQ  OAS  123.90  3.000
 XSA  CAP  BAQ  OAR  122.19  3.000
 XSA  OAS  BAQ  OAR  113.90  3.000
 XSA  H6   OAS  BAQ  112.99  3.000
 XSA  H8   CAP  H7   104.30  3.000
 XSA  H8   CAP  BAQ  107.69  3.000
 XSA  H7   CAP  BAQ  109.27  3.000
 XSA  H8   CAP  CAG  109.81  3.000
 XSA  H7   CAP  CAG  109.29  3.000
 XSA  BAQ  CAP  CAG  115.86  3.000
 XSA  OAC  CAB  OAA  126.42  3.000
 XSA  OAA  CAB  CAD  116.49  3.000
 XSA  OAC  CAB  CAD  117.01  3.000
 XSA  H9   NAF  CAH  107.45  3.000
 XSA  H9   NAF  CAD  106.91  3.000
 XSA  CAH  NAF  CAD  115.55  3.000
 XSA  H12  CAH  H11  106.63  3.000
 XSA  H12  CAH  CAI  109.10  3.000
 XSA  H11  CAH  CAI  107.81  3.000
 XSA  H12  CAH  NAF  113.43  3.000
 XSA  H11  CAH  NAF  109.29  3.000
 XSA  CAI  CAH  NAF  110.37  3.000
 XSA  H14  CAI  H13  106.16  3.000
 XSA  H14  CAI  N3   113.60  3.000
 XSA  H13  CAI  N3   108.94  3.000
 XSA  H14  CAI  CAH  108.93  3.000
 XSA  H13  CAI  CAH  108.44  3.000
 XSA  N3   CAI  CAH  110.57  3.000
 XSA  H16  N3   H15  106.31  3.000
 XSA  H16  N3   CAI  108.04  3.000
 XSA  H15  N3   CAI  109.97  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
 XSA  Var_01  BAQ  CAP  CAG  CAD   177.88  30.0  1
 XSA  Var_02  CAI  CAH  NAF  CAD  -174.07  30.0  3
 XSA  Var_03  OAR  BAQ  CAP  CAG  -165.27  30.0  1
 XSA  Var_04  OAS  BAQ  CAP  CAG    16.05  30.0  1
 XSA  Var_05  N3   CAI  CAH  NAF    62.18  30.0  3
 XSA  Var_06  H7   CAP  CAG  CAD    53.95  30.0  1
 XSA  Var_07  H8   CAP  CAG  CAD   -59.89  30.0  1
 XSA  Var_08  H11  CAH  NAF  CAD   -55.67  30.0  3
 XSA  Var_09  H12  CAH  NAF  CAD    63.15  30.0  3
 XSA  Var_10  H7   CAP  BAQ  OAR   -41.33  30.0  3
 XSA  Var_11  H8   CAP  BAQ  OAR    71.37  30.0  3
 XSA  Var_12  H2   CAG  CAP  BAQ   -58.33  30.0  3
 XSA  Var_13  H3   CAG  CAP  BAQ    57.32  30.0  3
 XSA  Var_14  H7   CAP  BAQ  OAS   139.99  30.0  3
 XSA  Var_15  H8   CAP  BAQ  OAS  -107.31  30.0  3
 XSA  Var_16  H13  CAI  CAH  NAF  -178.44  30.0  3
 XSA  Var_17  H14  CAI  CAH  NAF   -63.32  30.0  3
 XSA  Var_18  H15  N3   CAI  CAH  -173.86  30.0  3
 XSA  Var_19  H16  N3   CAI  CAH   -58.23  30.0  3
 XSA  Var_20  H9   NAF  CAH  CAI    66.71  30.0  1
 XSA  Var_21  H11  CAH  CAI  N3    -57.12  30.0  1
 XSA  Var_22  H12  CAH  CAI  N3   -172.55  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
 XSA  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
 XSA  plan-1  CAD  0.020
 XSA  plan-1  OAA  0.020
 XSA  plan-1  CAB  0.020
 XSA  plan-1  OAC  0.020

