# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 08:50:01 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: amino{4-[(1,3,2-dioxaborolan-2-yloxy)methyl]phenyl}methaniminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])c1ccc(COB2OCCO2)cc1
#
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
 SBZ  SBZ  amino{4-[(1,3,2-dioxaborolan-2-yloxy)methyl]phenyl}methaniminium  ligand  30  16  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SBZ
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
 SBZ  BD    B  B     0   0.606  -3.1896  -0.1406   0.0840
 SBZ  OE1   O  O2    0  -0.450  -1.8796   0.0628   0.3403
 SBZ  OE2   O  O2    0  -0.472  -3.9384  -0.9602   0.8798
 SBZ  OE3   O  O2    0  -0.490  -3.8870   0.4208  -0.9472
 SBZ  CZ2   C  CH2   0  -0.216  -5.2889  -0.8592   0.4287
 SBZ  CZ3   C  CH2   0  -0.210  -5.1891  -0.1646  -0.9381
 SBZ  CZ1   C  CH2   0  -0.204  -1.0854   0.8786  -0.4989
 SBZ  CH    C  CR6   0   0.079   0.3689   0.5832  -0.2655
 SBZ  CQ1   C  CR16  0  -0.274   0.8206  -0.7292  -0.1442
 SBZ  CQ2   C  CR16  0  -0.286   1.2925   1.6217  -0.2212
 SBZ  CI1   C  CR16  0  -0.247   2.1678  -0.9979   0.0143
 SBZ  CI2   C  CR16  0  -0.247   2.6450   1.3625  -0.0763
 SBZ  CK    C  CR6   0  -0.000   3.0889   0.0486   0.0410
 SBZ  CL    C  C     0   0.584   4.5242  -0.2346   0.1874
 SBZ  NM1   N  NC2   1  -0.763   4.9084  -1.2235   0.9569
 SBZ  NM2   N  NH2   0  -0.762   5.3906   0.5045  -0.4616
 SBZ  HZ22  H  HCH2  0   0.245  -5.7379  -1.8503   0.3604
 SBZ  HZ23  H  HCH2  0   0.236  -5.8664  -0.2698   1.1446
 SBZ  HZ32  H  HCH2  0   0.236  -5.2707  -0.8751  -1.7638
 SBZ  HZ33  H  HCH2  0   0.246  -5.9491   0.6050  -1.0720
 SBZ  HZ12  H  HCH2  0   0.252  -1.2854   1.9357  -0.3055
 SBZ  HZ13  H  HCH2  0   0.252  -1.3123   0.6926  -1.5536
 SBZ  HQ1   H  HCR6  0   0.274   0.1219  -1.5541  -0.1815
 SBZ  HQ2   H  HCR6  0   0.272   0.9567   2.6484  -0.2928
 SBZ  HI1   H  HCR6  0   0.282   2.4971  -2.0269   0.0835
 SBZ  HI2   H  HCR6  0   0.284   3.3406   2.1899  -0.0224
 SBZ  HM12  H  HNC2  0   0.447   4.2505  -1.6986   1.5532
 SBZ  HM13  H  HNC2  0   0.439   5.8770  -1.4926   1.0423
 SBZ  HM22  H  HNH2  0   0.439   6.3869   0.3852  -0.3536
 SBZ  HM23  H  HNH2  0   0.447   5.0839   1.1741  -1.1485

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
 SBZ  BD   OE1   single    1.350  0.020  1.350
 SBZ  BD   OE2   single    1.366  0.020  1.366
 SBZ  BD   OE3   single    1.366  0.020  1.366
 SBZ  OE1  CZ1   single    1.414  0.020  1.414
 SBZ  OE2  CZ2   single    1.427  0.020  1.427
 SBZ  OE3  CZ3   single    1.428  0.020  1.428
 SBZ  CZ2  CZ3   single    1.536  0.020  1.536
 SBZ  CZ2  HZ22  single    0.970  0.020  1.090
 SBZ  CZ2  HZ23  single    0.970  0.020  1.090
 SBZ  CZ3  HZ32  single    0.970  0.020  1.090
 SBZ  CZ3  HZ33  single    0.970  0.020  1.090
 SBZ  CZ1  CH    single    1.502  0.020  1.502
 SBZ  CZ1  HZ12  single    0.970  0.020  1.090
 SBZ  CZ1  HZ13  single    0.970  0.020  1.090
 SBZ  CH   CQ1   aromatic  1.393  0.020  1.393
 SBZ  CH   CQ2   aromatic  1.390  0.020  1.390
 SBZ  CQ1  CI1   aromatic  1.383  0.020  1.383
 SBZ  CQ1  HQ1   single    0.930  0.020  1.080
 SBZ  CQ2  CI2   aromatic  1.385  0.020  1.385
 SBZ  CQ2  HQ2   single    0.930  0.020  1.080
 SBZ  CI1  CK    aromatic  1.394  0.020  1.394
 SBZ  CI1  HI1   single    0.930  0.020  1.080
 SBZ  CI2  CK    aromatic  1.392  0.020  1.392
 SBZ  CI2  HI2   single    0.930  0.020  1.080
 SBZ  CK   CL    single    1.470  0.020  1.470
 SBZ  CL   NM1   double    1.310  0.020  1.310
 SBZ  CL   NM2   single    1.311  0.020  1.311
 SBZ  NM1  HM12  single    0.860  0.020  1.020
 SBZ  NM1  HM13  single    0.860  0.020  1.020
 SBZ  NM2  HM22  single    0.860  0.020  1.020
 SBZ  NM2  HM23  single    0.860  0.020  1.020

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
 SBZ  OE3   BD   OE2   114.00  3.000
 SBZ  OE3   BD   OE1   125.23  3.000
 SBZ  OE2   BD   OE1   120.77  3.000
 SBZ  CZ1   OE1  BD    121.27  3.000
 SBZ  CZ2   OE2  BD    106.98  3.000
 SBZ  CZ3   OE3  BD    107.00  3.000
 SBZ  HZ23  CZ2  HZ22  108.29  3.000
 SBZ  HZ23  CZ2  CZ3   111.92  3.000
 SBZ  HZ22  CZ2  CZ3   112.46  3.000
 SBZ  HZ23  CZ2  OE2   109.35  3.000
 SBZ  HZ22  CZ2  OE2   110.19  3.000
 SBZ  CZ3   CZ2  OE2   104.57  3.000
 SBZ  HZ33  CZ3  HZ32  108.32  3.000
 SBZ  HZ33  CZ3  CZ2   112.54  3.000
 SBZ  HZ32  CZ3  CZ2   111.94  3.000
 SBZ  HZ33  CZ3  OE3   110.22  3.000
 SBZ  HZ32  CZ3  OE3   109.27  3.000
 SBZ  CZ2   CZ3  OE3   104.49  3.000
 SBZ  HZ13  CZ1  HZ12  107.27  3.000
 SBZ  HZ13  CZ1  CH    108.47  3.000
 SBZ  HZ12  CZ1  CH    109.87  3.000
 SBZ  HZ13  CZ1  OE1   110.93  3.000
 SBZ  HZ12  CZ1  OE1   110.49  3.000
 SBZ  CH    CZ1  OE1   109.75  3.000
 SBZ  CQ2   CH   CQ1   119.04  3.000
 SBZ  CQ2   CH   CZ1   120.07  3.000
 SBZ  CQ1   CH   CZ1   120.84  3.000
 SBZ  HQ1   CQ1  CI1   119.02  3.000
 SBZ  HQ1   CQ1  CH    120.39  3.000
 SBZ  CI1   CQ1  CH    120.59  3.000
 SBZ  HQ2   CQ2  CI2   119.17  3.000
 SBZ  HQ2   CQ2  CH    120.01  3.000
 SBZ  CI2   CQ2  CH    120.82  3.000
 SBZ  HI1   CI1  CK    120.75  3.000
 SBZ  HI1   CI1  CQ1   119.23  3.000
 SBZ  CK    CI1  CQ1   119.99  3.000
 SBZ  HI2   CI2  CK    120.84  3.000
 SBZ  HI2   CI2  CQ2   119.33  3.000
 SBZ  CK    CI2  CQ2   119.80  3.000
 SBZ  CL    CK   CI2   120.10  3.000
 SBZ  CL    CK   CI1   120.14  3.000
 SBZ  CI2   CK   CI1   119.75  3.000
 SBZ  NM2   CL   NM1   121.50  3.000
 SBZ  NM2   CL   CK    119.16  3.000
 SBZ  NM1   CL   CK    119.34  3.000
 SBZ  HM13  NM1  HM12  116.82  3.000
 SBZ  HM13  NM1  CL    122.17  3.000
 SBZ  HM12  NM1  CL    120.81  3.000
 SBZ  HM23  NM2  HM22  116.89  3.000
 SBZ  HM23  NM2  CL    120.75  3.000
 SBZ  HM22  NM2  CL    122.20  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
 SBZ  CONST_01  CK    CI1  CQ1  CH      0.00   0.0  0
 SBZ  CONST_02  CK    CI2  CQ2  CH      0.00   0.0  0
 SBZ  CONST_03  CI2   CQ2  CH   CQ1     0.00   0.0  0
 SBZ  CONST_04  CI2   CK   CI1  CQ1     0.00   0.0  0
 SBZ  CONST_05  CI1   CQ1  CH   CQ2     0.00   0.0  0
 SBZ  CONST_06  CI1   CK   CI2  CQ2     0.00   0.0  0
 SBZ  CONST_07  CI1   CQ1  CH   CZ1   180.00   0.0  0
 SBZ  CONST_08  CI2   CQ2  CH   CZ1   180.00   0.0  0
 SBZ  CONST_09  CL    CK   CI1  CQ1   180.00   0.0  0
 SBZ  CONST_10  CL    CK   CI2  CQ2   180.00   0.0  0
 SBZ  CONST_11  HI1   CI1  CQ1  CH    180.00   0.0  0
 SBZ  CONST_12  HI2   CI2  CQ2  CH    180.00   0.0  0
 SBZ  CONST_13  HQ2   CQ2  CH   CQ1   180.00   0.0  0
 SBZ  CONST_14  HQ1   CQ1  CH   CQ2   180.00   0.0  0
 SBZ  CONST_15  HM12  NM1  CL   CK      0.00   0.0  0
 SBZ  CONST_16  HM13  NM1  CL   CK    180.00   0.0  0
 SBZ  CONST_17  HM22  NM2  CL   CK    180.00   0.0  0
 SBZ  CONST_18  HM23  NM2  CL   CK      0.00   0.0  0
 SBZ  Var_01    CZ3   CZ2  OE2  BD     13.85  30.0  1
 SBZ  Var_02    CZ2   CZ3  OE3  BD     14.19  30.0  1
 SBZ  Var_03    OE3   CZ3  CZ2  OE2   -17.25  30.0  1
 SBZ  Var_04    CH    CZ1  OE1  BD   -161.67  30.0  3
 SBZ  Var_05    CQ1   CH   CZ1  OE1    43.49  30.0  2
 SBZ  Var_06    NM1   CL   CK   CI1   -36.31  30.0  2

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
 SBZ  plan-1  CZ1   0.020
 SBZ  plan-1  CH    0.020
 SBZ  plan-1  CQ1   0.020
 SBZ  plan-1  CQ2   0.020
 SBZ  plan-1  CI1   0.020
 SBZ  plan-1  CI2   0.020
 SBZ  plan-1  CK    0.020
 SBZ  plan-1  CL    0.020
 SBZ  plan-1  HQ1   0.020
 SBZ  plan-1  HQ2   0.020
 SBZ  plan-1  HI1   0.020
 SBZ  plan-1  HI2   0.020
 SBZ  plan-2  CK    0.020
 SBZ  plan-2  CL    0.020
 SBZ  plan-2  NM1   0.020
 SBZ  plan-2  NM2   0.020
 SBZ  plan-2  HM12  0.020
 SBZ  plan-2  HM13  0.020
 SBZ  plan-2  HM22  0.020
 SBZ  plan-2  HM23  0.020

