# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 15:15:13 2021
#   Inital geometry file: a 74 line input string
#   Ligand name: (1R)-1-benzyl-1-(carboxymethyl)-1-methylhydrazinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N@+](N)(CC(O)=O)Cc1ccccc1
#
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
 MBH  MBH  (1R)-1-benzyl-1-(carboxymethyl)-1-methylhydrazinium  ligand  29  14  .  2021-08-14  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MBH
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
 MBH  N1    N  NT    1  -0.296  37.8834  20.6427  35.3322
 MBH  N2    N  NC2   0  -0.606  39.1279  20.5037  36.0276
 MBH  C     C  CH2   0  -0.427  37.9069  22.0634  34.7731
 MBH  C1    C  CR6   0   0.083  36.6834  22.4606  34.0077
 MBH  C2    C  CR16  0  -0.287  35.6175  23.0840  34.6539
 MBH  C3    C  CR16  0  -0.240  34.4949  23.4759  33.9396
 MBH  C4    C  CR16  0  -0.250  34.4338  23.2602  32.5693
 MBH  C5    C  CR16  0  -0.240  35.5012  22.6611  31.9133
 MBH  C6    C  CR16  0  -0.281  36.6221  22.2679  32.6287
 MBH  C1M   C  CH3   0  -0.558  37.7183  19.6556  34.2239
 MBH  CA2   C  CH2   0  -0.427  36.7752  20.5461  36.3218
 MBH  CA1   C  C     0   0.566  36.6978  19.2336  37.0743
 MBH  O     O  O     0  -0.420  37.4978  18.3363  37.0206
 MBH  HN21  H  HNC2  0   0.409  39.2020  19.5389  36.3331
 MBH  HN22  H  HNC2  0   0.406  39.8675  20.6560  35.3482
 MBH  H1    H  HCH2  0   0.338  38.0754  22.7102  35.6326
 MBH  H2A   H  HCH2  0   0.330  38.7894  22.0991  34.1349
 MBH  H2    H  HCR6  0   0.273  35.6658  23.2751  35.7193
 MBH  H3    H  HCR6  0   0.268  33.6722  23.9562  34.4517
 MBH  H4    H  HCR6  0   0.268  33.5600  23.5701  32.0114
 MBH  H5    H  HCR6  0   0.267  35.4650  22.5065  30.8432
 MBH  H6    H  HCR6  0   0.271  37.4588  21.8184  32.1078
 MBH  H1M1  H  HCH3  0   0.299  36.7391  19.7771  33.7705
 MBH  H1M2  H  HCH3  0   0.301  38.4966  19.8373  33.4886
 MBH  H1M3  H  HCH3  0   0.312  37.8192  18.6513  34.6189
 MBH  HA21  H  HCH2  0   0.360  36.9075  21.3532  37.0437
 MBH  HA22  H  HCH2  0   0.350  35.8363  20.7073  35.7932
 MBH  OXT   O  OH1   0  -0.570  35.6152  19.2355  37.8198
 MBH  HXT   H  HOH1  0   0.501  35.5498  18.4154  38.3347

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
 MBH  N1   N2    single    1.432  0.020  1.432
 MBH  N1   C     single    1.527  0.020  1.527
 MBH  N1   C1M   single    1.493  0.020  1.493
 MBH  N1   CA2   single    1.489  0.020  1.489
 MBH  N2   HN21  single    0.890  0.020  1.040
 MBH  N2   HN22  single    0.890  0.020  1.040
 MBH  C    C1    single    1.497  0.020  1.497
 MBH  C    H1    single    0.970  0.020  1.090
 MBH  C    H2A   single    0.970  0.020  1.090
 MBH  C1   C2    aromatic  1.394  0.020  1.394
 MBH  C1   C6    aromatic  1.394  0.020  1.394
 MBH  C2   C3    aromatic  1.387  0.020  1.387
 MBH  C2   H2    single    0.930  0.020  1.080
 MBH  C3   C4    aromatic  1.389  0.020  1.389
 MBH  C3   H3    single    0.930  0.020  1.080
 MBH  C4   C5    aromatic  1.389  0.020  1.389
 MBH  C4   H4    single    0.930  0.020  1.080
 MBH  C5   C6    aromatic  1.387  0.020  1.387
 MBH  C5   H5    single    0.930  0.020  1.080
 MBH  C6   H6    single    0.930  0.020  1.080
 MBH  C1M  H1M1  single    0.970  0.020  1.090
 MBH  C1M  H1M2  single    0.970  0.020  1.090
 MBH  C1M  H1M3  single    0.970  0.020  1.090
 MBH  CA2  CA1   single    1.515  0.020  1.515
 MBH  CA2  HA21  single    0.970  0.020  1.090
 MBH  CA2  HA22  single    0.970  0.020  1.090
 MBH  CA1  O     double    1.203  0.020  1.203
 MBH  CA1  OXT   single    1.314  0.020  1.314
 MBH  OXT  HXT   single    0.850  0.020  0.980

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
 MBH  CA2   N1   C1M   111.59  3.000
 MBH  CA2   N1   C     108.37  3.000
 MBH  C1M   N1   C     110.18  3.000
 MBH  CA2   N1   N2    108.52  3.000
 MBH  C1M   N1   N2    113.10  3.000
 MBH  C     N1   N2    104.76  3.000
 MBH  HN22  N2   HN21  106.91  3.000
 MBH  HN22  N2   N1    107.05  3.000
 MBH  HN21  N2   N1    107.57  3.000
 MBH  H2A   C    H1    108.51  3.000
 MBH  H2A   C    C1    110.72  3.000
 MBH  H1    C    C1    111.87  3.000
 MBH  H2A   C    N1    104.91  3.000
 MBH  H1    C    N1    105.43  3.000
 MBH  C1    C    N1    114.93  3.000
 MBH  C6    C1   C2    119.14  3.000
 MBH  C6    C1   C     120.35  3.000
 MBH  C2    C1   C     120.45  3.000
 MBH  H2    C2   C3    119.52  3.000
 MBH  H2    C2   C1    120.04  3.000
 MBH  C3    C2   C1    120.43  3.000
 MBH  H3    C3   C4    120.18  3.000
 MBH  H3    C3   C2    119.82  3.000
 MBH  C4    C3   C2    120.00  3.000
 MBH  H4    C4   C5    120.05  3.000
 MBH  H4    C4   C3    119.99  3.000
 MBH  C5    C4   C3    119.96  3.000
 MBH  H5    C5   C6    119.79  3.000
 MBH  H5    C5   C4    120.21  3.000
 MBH  C6    C5   C4    120.00  3.000
 MBH  H6    C6   C5    119.60  3.000
 MBH  H6    C6   C1    119.95  3.000
 MBH  C5    C6   C1    120.45  3.000
 MBH  H1M3  C1M  H1M2  109.58  3.000
 MBH  H1M3  C1M  H1M1  109.87  3.000
 MBH  H1M2  C1M  H1M1  110.17  3.000
 MBH  H1M3  C1M  N1    109.37  3.000
 MBH  H1M2  C1M  N1    108.22  3.000
 MBH  H1M1  C1M  N1    109.61  3.000
 MBH  HA22  CA2  HA21  108.43  3.000
 MBH  HA22  CA2  CA1   108.98  3.000
 MBH  HA21  CA2  CA1   108.57  3.000
 MBH  HA22  CA2  N1    108.02  3.000
 MBH  HA21  CA2  N1    107.55  3.000
 MBH  CA1   CA2  N1    115.11  3.000
 MBH  OXT   CA1  O     125.02  3.000
 MBH  OXT   CA1  CA2   108.82  3.000
 MBH  O     CA1  CA2   126.15  3.000
 MBH  HXT   OXT  CA1   110.80  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
 MBH  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 MBH  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 MBH  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 MBH  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 MBH  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 MBH  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 MBH  CONST_07  C3   C2   C1   C    180.00   0.0  0
 MBH  CONST_08  C5   C6   C1   C    180.00   0.0  0
 MBH  CONST_09  H3   C3   C2   C1   180.00   0.0  0
 MBH  CONST_10  H5   C5   C6   C1   180.00   0.0  0
 MBH  CONST_11  H6   C6   C1   C2   180.00   0.0  0
 MBH  CONST_12  H4   C4   C3   C2   180.00   0.0  0
 MBH  CONST_13  H2   C2   C3   C4   180.00   0.0  0
 MBH  CONST_14  HXT  OXT  CA1  CA2  180.00   0.0  0
 MBH  Var_01    C2   C1   C    N1    91.54  30.0  2
 MBH  Var_02    O    CA1  CA2  N1     6.46  30.0  3

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
 MBH  chir_01  N1  C  C1M  CA2  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
 MBH  plan-1  C    0.020
 MBH  plan-1  C1   0.020
 MBH  plan-1  C2   0.020
 MBH  plan-1  C3   0.020
 MBH  plan-1  C4   0.020
 MBH  plan-1  C5   0.020
 MBH  plan-1  C6   0.020
 MBH  plan-1  H2   0.020
 MBH  plan-1  H3   0.020
 MBH  plan-1  H4   0.020
 MBH  plan-1  H5   0.020
 MBH  plan-1  H6   0.020
 MBH  plan-2  CA2  0.020
 MBH  plan-2  CA1  0.020
 MBH  plan-2  O    0.020
 MBH  plan-2  OXT  0.020
 MBH  plan-2  HXT  0.020

