# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 23:50:32 2020
#   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  28  14  .  2021-08-14  2021-08-14  
;
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  -0.282   0.8956  -0.6919  -0.4010
 MBH  N2    N  NC2    0  -0.616   0.8288   0.1918  -1.5227
 MBH  C     C  CH2    0  -0.411   0.1094  -0.0807   0.7411
 MBH  C1    C  CR6    0   0.116  -1.3503   0.0942   0.4613
 MBH  C2    C  CR16   0  -0.289  -2.2624  -0.8433   0.9394
 MBH  C3    C  CR16   0  -0.242  -3.6231  -0.6857   0.7157
 MBH  C4    C  CR16   0  -0.257  -4.0848   0.4192   0.0142
 MBH  C5    C  CR16   0  -0.246  -3.1831   1.3670  -0.4543
 MBH  C6    C  CR16   0  -0.272  -1.8236   1.2072  -0.2300
 MBH  C1M   C  CH3    0  -0.540   0.2844  -1.9833  -0.8089
 MBH  CA2   C  CH2    0  -0.468   2.3074  -0.9525   0.0598
 MBH  CA1   C  C      0   0.453   3.1678   0.2854   0.4114
 MBH  O     O  O      0  -0.580   2.7526   1.4172   0.0914
 MBH  HN21  H  HNC2   0   0.396   1.4163   0.9840  -1.2585
 MBH  HN22  H  HNC2   0   0.391   1.2920  -0.2800  -2.2938
 MBH  H1    H  HCH2   0   0.308   0.2587  -0.7498   1.5881
 MBH  H2A   H  HCH2   0   0.320   0.5914   0.8681   0.9638
 MBH  H2    H  HCR6   0   0.262  -1.9073  -1.7033   1.4956
 MBH  H3    H  HCR6   0   0.261  -4.3199  -1.4227   1.0930
 MBH  H4    H  HCR6   0   0.262  -5.1453   0.5475  -0.1601
 MBH  H5    H  HCR6   0   0.260  -3.5403   2.2367  -0.9899
 MBH  H6    H  HCR6   0   0.255  -1.1303   1.9557  -0.5900
 MBH  H1M1  H  HCH3   0   0.296   0.8959  -2.4237  -1.5923
 MBH  H1M2  H  HCH3   0   0.289   0.2536  -2.6509   0.0474
 MBH  H1M3  H  HCH3   0   0.302  -0.7174  -1.8040  -1.1850
 MBH  HA21  H  HCH2   0   0.296   2.2483  -1.6223   0.9177
 MBH  HA22  H  HCH2   0   0.307   2.7978  -1.4963  -0.7503
 MBH  OXT   O  OC    -1  -0.570   4.2330  -0.0098   0.9613

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    1.430  0.020  1.430
 MBH  N1   C     single    1.515  0.020  1.515
 MBH  N1   C1M   single    1.486  0.020  1.486
 MBH  N1   CA2   single    1.508  0.020  1.508
 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  1.393  0.020  1.393
 MBH  C1   C6    aromatic  1.393  0.020  1.393
 MBH  C2   C3    aromatic  1.388  0.020  1.388
 MBH  C2   H2    single    0.930  0.020  1.080
 MBH  C3   C4    aromatic  1.388  0.020  1.388
 MBH  C3   H3    single    0.930  0.020  1.080
 MBH  C4   C5    aromatic  1.390  0.020  1.390
 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    1.548  0.020  1.548
 MBH  CA2  HA21  single    0.970  0.020  1.090
 MBH  CA2  HA22  single    0.970  0.020  1.090
 MBH  CA1  O     deloc     1.247  0.020  1.247
 MBH  CA1  OXT   deloc     1.235  0.020  1.235

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   108.59  3.000
 MBH  CA2   N1   C     108.97  3.000
 MBH  C1M   N1   C     110.13  3.000
 MBH  CA2   N1   N2    112.98  3.000
 MBH  C1M   N1   N2    107.61  3.000
 MBH  C     N1   N2    108.54  3.000
 MBH  HN22  N2   HN21  107.13  3.000
 MBH  HN22  N2   N1    106.70  3.000
 MBH  HN21  N2   N1    104.46  3.000
 MBH  H2A   C    H1    108.42  3.000
 MBH  H2A   C    C1    111.64  3.000
 MBH  H1    C    C1    110.53  3.000
 MBH  H2A   C    N1    106.04  3.000
 MBH  H1    C    N1    105.49  3.000
 MBH  C1    C    N1    114.35  3.000
 MBH  C6    C1   C2    119.06  3.000
 MBH  C6    C1   C     121.17  3.000
 MBH  C2    C1   C     119.73  3.000
 MBH  H2    C2   C3    119.60  3.000
 MBH  H2    C2   C1    119.72  3.000
 MBH  C3    C2   C1    120.68  3.000
 MBH  H3    C3   C4    120.28  3.000
 MBH  H3    C3   C2    119.85  3.000
 MBH  C4    C3   C2    119.87  3.000
 MBH  H4    C4   C5    120.05  3.000
 MBH  H4    C4   C3    120.11  3.000
 MBH  C5    C4   C3    119.84  3.000
 MBH  H5    C5   C6    119.75  3.000
 MBH  H5    C5   C4    120.06  3.000
 MBH  C6    C5   C4    120.19  3.000
 MBH  H6    C6   C5    119.64  3.000
 MBH  H6    C6   C1    120.01  3.000
 MBH  C5    C6   C1    120.35  3.000
 MBH  H1M3  C1M  H1M2  110.40  3.000
 MBH  H1M3  C1M  H1M1  109.67  3.000
 MBH  H1M2  C1M  H1M1  109.58  3.000
 MBH  H1M3  C1M  N1    109.35  3.000
 MBH  H1M2  C1M  N1    109.23  3.000
 MBH  H1M1  C1M  N1    108.58  3.000
 MBH  HA22  CA2  HA21  107.59  3.000
 MBH  HA22  CA2  CA1   108.49  3.000
 MBH  HA21  CA2  CA1   110.05  3.000
 MBH  HA22  CA2  N1    106.25  3.000
 MBH  HA21  CA2  N1    107.22  3.000
 MBH  CA1   CA2  N1    116.85  3.000
 MBH  OXT   CA1  O     128.21  3.000
 MBH  OXT   CA1  CA2   112.92  3.000
 MBH  O     CA1  CA2   118.84  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  Var_01    C2  C1   C    N1   98.91  30.0  2
 MBH  Var_02    O   CA1  CA2  N1  -11.90  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

