# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 07:24:05 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: amino{[3-(1,3,2-dioxaborolan-2-yloxy)propyl]amino}methaniminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])NCCCOB1OCCO1
#
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
 SBP  SBP  amino{[3-(1,3,2-dioxaborolan-2-yloxy)propyl]amino}methaniminium  ligand  28  13  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SBP
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
 SBP  BD    B  B     0   0.592   2.7976  -0.1797   0.0907
 SBP  OE1   O  O2    0  -0.455   1.5303  -0.6400   0.1061
 SBP  OE2   O  O2    0  -0.474   3.8556  -1.0434   0.1415
 SBP  OE3   O  O2    0  -0.491   3.1596   1.1357   0.0218
 SBP  CZ2   C  CH2   0  -0.215   5.0400  -0.2672  -0.0301
 SBP  CZ3   C  CH2   0  -0.209   4.5803   1.1899   0.1452
 SBP  CZ1   C  CH2   0  -0.137   0.4237   0.2480   0.0840
 SBP  CH    C  CH2   0  -0.516  -0.8494  -0.5749   0.0629
 SBP  CQ    C  CH2   0  -0.280  -2.0708   0.3288   0.0335
 SBP  NI    N  NH1   0  -0.636  -3.2769  -0.4787   0.0057
 SBP  CK    C  C     0   0.830  -4.5080   0.0108  -0.0538
 SBP  NL1   N  NC2   1  -0.822  -5.5433  -0.8184  -0.0966
 SBP  NL2   N  NH2   0  -0.816  -4.7117   1.3203  -0.0793
 SBP  HZ22  H  HCH2  0   0.244   5.7894  -0.5574   0.7067
 SBP  HZ23  H  HCH2  0   0.235   5.4517  -0.4480  -1.0258
 SBP  HZ32  H  HCH2  0   0.236   4.8431   1.5869   1.1284
 SBP  HZ33  H  HCH2  0   0.244   4.9968   1.8528  -0.6134
 SBP  HZ12  H  HCH2  0   0.229   0.4653   0.8917  -0.8001
 SBP  HZ13  H  HCH2  0   0.229   0.4359   0.8963   0.9655
 SBP  HH2   H  HCH2  0   0.257  -0.8877  -1.2154   0.9480
 SBP  HH3   H  HCH2  0   0.257  -0.8516  -1.2223  -0.8181
 SBP  HQ2   H  HCH2  0   0.261  -2.0321   0.9718  -0.8503
 SBP  HQ3   H  HCH2  0   0.262  -2.0738   0.9747   0.9163
 SBP  HI    H  HNH1  0   0.428  -3.1749  -1.4816   0.0002
 SBP  HL11  H  HNC2  0   0.432  -6.4883  -0.4766  -0.1342
 SBP  HL12  H  HNC2  0   0.433  -5.4140  -1.8157  -0.1006
 SBP  HL21  H  HNH2  0   0.447  -3.9586   1.9795   0.0149
 SBP  HL22  H  HNH2  0   0.434  -5.6441   1.6982  -0.0782

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
 SBP  BD   OE1   single  1.348  0.020  1.348
 SBP  BD   OE2   single  1.367  0.020  1.367
 SBP  BD   OE3   single  1.366  0.020  1.366
 SBP  OE1  CZ1   single  1.419  0.020  1.419
 SBP  OE2  CZ2   single  1.426  0.020  1.426
 SBP  OE3  CZ3   single  1.427  0.020  1.427
 SBP  CZ2  CZ3   single  1.538  0.020  1.538
 SBP  CZ2  HZ22  single  0.970  0.020  1.090
 SBP  CZ2  HZ23  single  0.970  0.020  1.090
 SBP  CZ3  HZ32  single  0.970  0.020  1.090
 SBP  CZ3  HZ33  single  0.970  0.020  1.090
 SBP  CZ1  CH    single  1.516  0.020  1.516
 SBP  CZ1  HZ12  single  0.970  0.020  1.090
 SBP  CZ1  HZ13  single  0.970  0.020  1.090
 SBP  CH   CQ    single  1.520  0.020  1.520
 SBP  CH   HH2   single  0.970  0.020  1.090
 SBP  CH   HH3   single  0.970  0.020  1.090
 SBP  CQ   NI    single  1.452  0.020  1.452
 SBP  CQ   HQ2   single  0.970  0.020  1.090
 SBP  CQ   HQ3   single  0.970  0.020  1.090
 SBP  NI   CK    single  1.326  0.020  1.326
 SBP  NI   HI    single  0.860  0.020  1.020
 SBP  CK   NL1   double  1.327  0.020  1.327
 SBP  CK   NL2   single  1.326  0.020  1.326
 SBP  NL1  HL11  single  0.860  0.020  1.020
 SBP  NL1  HL12  single  0.860  0.020  1.020
 SBP  NL2  HL21  single  0.860  0.020  1.020
 SBP  NL2  HL22  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
 SBP  OE3   BD   OE2   113.90  3.000
 SBP  OE3   BD   OE1   125.34  3.000
 SBP  OE2   BD   OE1   120.76  3.000
 SBP  CZ1   OE1  BD    121.27  3.000
 SBP  CZ2   OE2  BD    107.12  3.000
 SBP  CZ3   OE3  BD    107.23  3.000
 SBP  HZ23  CZ2  HZ22  108.23  3.000
 SBP  HZ23  CZ2  CZ3   111.92  3.000
 SBP  HZ22  CZ2  CZ3   112.37  3.000
 SBP  HZ23  CZ2  OE2   109.42  3.000
 SBP  HZ22  CZ2  OE2   110.16  3.000
 SBP  CZ3   CZ2  OE2   104.69  3.000
 SBP  HZ33  CZ3  HZ32  108.27  3.000
 SBP  HZ33  CZ3  CZ2   112.49  3.000
 SBP  HZ32  CZ3  CZ2   112.03  3.000
 SBP  HZ33  CZ3  OE3   110.08  3.000
 SBP  HZ32  CZ3  OE3   109.33  3.000
 SBP  CZ2   CZ3  OE3   104.58  3.000
 SBP  HZ13  CZ1  HZ12  107.58  3.000
 SBP  HZ13  CZ1  CH    110.01  3.000
 SBP  HZ12  CZ1  CH    109.87  3.000
 SBP  HZ13  CZ1  OE1   110.45  3.000
 SBP  HZ12  CZ1  OE1   110.55  3.000
 SBP  CH    CZ1  OE1   108.38  3.000
 SBP  HH3   CH   HH2   107.78  3.000
 SBP  HH3   CH   CQ    109.57  3.000
 SBP  HH2   CH   CQ    109.63  3.000
 SBP  HH3   CH   CZ1   109.53  3.000
 SBP  HH2   CH   CZ1   109.64  3.000
 SBP  CQ    CH   CZ1   110.63  3.000
 SBP  HQ3   CQ   HQ2   107.76  3.000
 SBP  HQ3   CQ   NI    109.97  3.000
 SBP  HQ2   CQ   NI    109.94  3.000
 SBP  HQ3   CQ   CH    109.74  3.000
 SBP  HQ2   CQ   CH    109.69  3.000
 SBP  NI    CQ   CH    109.72  3.000
 SBP  HI    NI   CK    117.45  3.000
 SBP  HI    NI   CQ    117.99  3.000
 SBP  CK    NI   CQ    124.53  3.000
 SBP  NL2   CK   NL1   119.79  3.000
 SBP  NL2   CK   NI    120.54  3.000
 SBP  NL1   CK   NI    119.67  3.000
 SBP  HL12  NL1  HL11  117.24  3.000
 SBP  HL12  NL1  CK    121.30  3.000
 SBP  HL11  NL1  CK    121.46  3.000
 SBP  HL22  NL2  HL21  116.61  3.000
 SBP  HL22  NL2  CK    120.90  3.000
 SBP  HL21  NL2  CK    122.07  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
 SBP  CONST_01  NL1   CK   NI   CQ    180.00   0.0  0
 SBP  CONST_02  NL2   CK   NI   CQ      0.00   0.0  0
 SBP  CONST_03  HL11  NL1  CK   NI    180.00   0.0  0
 SBP  CONST_04  HL12  NL1  CK   NI      0.00   0.0  0
 SBP  CONST_05  HL21  NL2  CK   NI      0.00   0.0  0
 SBP  CONST_06  HL22  NL2  CK   NI    180.00   0.0  0
 SBP  CONST_07  HI    NI   CK   NL1     0.00   0.0  0
 SBP  Var_01    CZ3   CZ2  OE2  BD     13.04  30.0  1
 SBP  Var_02    CZ2   CZ3  OE3  BD     12.68  30.0  1
 SBP  Var_03    OE3   CZ3  CZ2  OE2   -15.81  30.0  1
 SBP  Var_04    CH    CZ1  OE1  BD    178.15  30.0  3
 SBP  Var_05    CQ    CH   CZ1  OE1  -179.79  30.0  3
 SBP  Var_06    NI    CQ   CH   CZ1   179.67  30.0  3
 SBP  Var_07    CK    NI   CQ   CH   -178.42  30.0  3

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
 SBP  plan-1  CQ    0.020
 SBP  plan-1  NI    0.020
 SBP  plan-1  CK    0.020
 SBP  plan-1  NL1   0.020
 SBP  plan-1  NL2   0.020
 SBP  plan-1  HI    0.020
 SBP  plan-1  HL11  0.020
 SBP  plan-1  HL12  0.020
 SBP  plan-1  HL21  0.020
 SBP  plan-1  HL22  0.020

