# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 22:51:30 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 4-(hydroxymethyl)benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(CO)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
 4BZ  4BZ  4-(hydroxymethyl)benzenecarboximidamide  ligand  21  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4BZ
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
 4BZ  OA    O  OH1   0  -0.653   2.8848  -0.6355   4.8036
 4BZ  CB    C  CH2   0  -0.196   1.6686  -0.9294   4.1683
 4BZ  CG    C  CR6   0   0.023   1.7459  -0.9599   2.6615
 4BZ  CD1   C  CR16  0  -0.277   0.5844  -0.8183   1.9074
 4BZ  CD2   C  CR16  0  -0.285   2.9509  -1.1591   1.9950
 4BZ  CE1   C  CR16  0  -0.268   0.6203  -0.8793   0.5239
 4BZ  CE2   C  CR16  0  -0.276   2.9895  -1.2243   0.6106
 4BZ  CZ    C  CR6   0  -0.007   1.8267  -1.0874  -0.1432
 4BZ  CH    C  C     0   0.328   1.8862  -1.1795  -1.6288
 4BZ  NQ1   N  NH2   0  -0.804   0.9792  -0.4060  -2.2906
 4BZ  NQ2   N  N     0  -0.642   2.6807  -1.9437  -2.2766
 4BZ  HA    H  HOH1  0   0.453   3.1184   0.2764   4.6032
 4BZ  HB2   H  HCH2  0   0.222   0.8711  -0.2396   4.4715
 4BZ  HB3   H  HCH2  0   0.245   1.3666  -1.9190   4.5215
 4BZ  HD1   H  HCR6  0   0.255  -0.3639  -0.6549   2.4065
 4BZ  HD2   H  HCR6  0   0.255   3.8712  -1.2608   2.5553
 4BZ  HE1   H  HCR6  0   0.261  -0.3016  -0.7765  -0.0344
 4BZ  HE2   H  HCR6  0   0.259   3.9433  -1.3653   0.1168
 4BZ  HQ11  H  HNH2  0   0.384   1.0881  -0.3526  -3.2910
 4BZ  HQ12  H  HNH2  0   0.392   0.6838   0.4549  -1.8616
 4BZ  HQ21  H  H     0   0.331   3.2111  -2.5277  -1.6409

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
 4BZ  OA   CB    single    1.403  0.020  1.403
 4BZ  OA   HA    single    0.850  0.020  0.980
 4BZ  CB   CG    single    1.509  0.020  1.509
 4BZ  CB   HB2   single    0.970  0.020  1.090
 4BZ  CB   HB3   single    0.970  0.020  1.090
 4BZ  CG   CD1   aromatic  1.392  0.020  1.392
 4BZ  CG   CD2   aromatic  1.391  0.020  1.391
 4BZ  CD1  CE1   aromatic  1.385  0.020  1.385
 4BZ  CD1  HD1   single    0.930  0.020  1.080
 4BZ  CD2  CE2   aromatic  1.386  0.020  1.386
 4BZ  CD2  HD2   single    0.930  0.020  1.080
 4BZ  CE1  CZ    aromatic  1.394  0.020  1.394
 4BZ  CE1  HE1   single    0.930  0.020  1.080
 4BZ  CE2  CZ    aromatic  1.392  0.020  1.392
 4BZ  CE2  HE2   single    0.930  0.020  1.080
 4BZ  CZ   CH    single    1.490  0.020  1.490
 4BZ  CH   NQ1   single    1.363  0.020  1.363
 4BZ  CH   NQ2   double    1.279  0.020  1.279
 4BZ  NQ1  HQ11  single    0.890  0.020  1.040
 4BZ  NQ1  HQ12  single    0.890  0.020  1.040
 4BZ  NQ2  HQ21  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
 4BZ  HA    OA   CB    108.33  3.000
 4BZ  HB3   CB   HB2   106.20  3.000
 4BZ  HB3   CB   CG    108.57  3.000
 4BZ  HB2   CB   CG    109.02  3.000
 4BZ  HB3   CB   OA    106.42  3.000
 4BZ  HB2   CB   OA    111.92  3.000
 4BZ  CG    CB   OA    114.32  3.000
 4BZ  CD2   CG   CD1   118.54  3.000
 4BZ  CD2   CG   CB    121.71  3.000
 4BZ  CD1   CG   CB    119.74  3.000
 4BZ  HD1   CD1  CE1   119.28  3.000
 4BZ  HD1   CD1  CG    119.72  3.000
 4BZ  CE1   CD1  CG    120.99  3.000
 4BZ  HD2   CD2  CE2   119.26  3.000
 4BZ  HD2   CD2  CG    120.13  3.000
 4BZ  CE2   CD2  CG    120.61  3.000
 4BZ  HE1   CE1  CZ    120.29  3.000
 4BZ  HE1   CE1  CD1   119.26  3.000
 4BZ  CZ    CE1  CD1   120.45  3.000
 4BZ  HE2   CE2  CZ    120.09  3.000
 4BZ  HE2   CE2  CD2   119.06  3.000
 4BZ  CZ    CE2  CD2   120.84  3.000
 4BZ  CH    CZ   CE2   120.03  3.000
 4BZ  CH    CZ   CE1   121.39  3.000
 4BZ  CE2   CZ   CE1   118.57  3.000
 4BZ  NQ2   CH   NQ1   120.44  3.000
 4BZ  NQ2   CH   CZ    124.54  3.000
 4BZ  NQ1   CH   CZ    114.99  3.000
 4BZ  HQ12  NQ1  HQ11  114.18  3.000
 4BZ  HQ12  NQ1  CH    118.28  3.000
 4BZ  HQ11  NQ1  CH    116.10  3.000
 4BZ  HQ21  NQ2  CH    110.61  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
 4BZ  CONST_01  CZ    CE1  CD1  CG      0.00   0.0  0
 4BZ  CONST_02  CZ    CE2  CD2  CG      0.00   0.0  0
 4BZ  CONST_03  CE2   CD2  CG   CD1     0.00   0.0  0
 4BZ  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 4BZ  CONST_05  CE1   CD1  CG   CD2     0.00   0.0  0
 4BZ  CONST_06  CE1   CZ   CE2  CD2     0.00   0.0  0
 4BZ  CONST_07  CE1   CD1  CG   CB    180.00   0.0  0
 4BZ  CONST_08  CE2   CD2  CG   CB    180.00   0.0  0
 4BZ  CONST_09  CH    CZ   CE1  CD1   180.00   0.0  0
 4BZ  CONST_10  CH    CZ   CE2  CD2   180.00   0.0  0
 4BZ  CONST_11  HE1   CE1  CD1  CG    180.00   0.0  0
 4BZ  CONST_12  HE2   CE2  CD2  CG    180.00   0.0  0
 4BZ  CONST_13  HD2   CD2  CG   CD1   180.00   0.0  0
 4BZ  CONST_14  HD1   CD1  CG   CD2   180.00   0.0  0
 4BZ  CONST_15  HQ11  NQ1  CH   CZ    180.00   0.0  0
 4BZ  CONST_17  HQ21  NQ2  CH   CZ      0.00   0.0  0
 4BZ  Var_01    CD1   CG   CB   OA   -159.85  30.0  2
 4BZ  Var_02    NQ1   CH   CZ   CE1    33.11  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
 4BZ  plan-1  CB    0.020
 4BZ  plan-1  CG    0.020
 4BZ  plan-1  CD1   0.020
 4BZ  plan-1  CD2   0.020
 4BZ  plan-1  CE1   0.020
 4BZ  plan-1  CE2   0.020
 4BZ  plan-1  CZ    0.020
 4BZ  plan-1  CH    0.020
 4BZ  plan-1  HD1   0.020
 4BZ  plan-1  HD2   0.020
 4BZ  plan-1  HE1   0.020
 4BZ  plan-1  HE2   0.020
 4BZ  plan-2  CZ    0.020
 4BZ  plan-2  CH    0.020
 4BZ  plan-2  NQ1   0.020
 4BZ  plan-2  NQ2   0.020
 4BZ  plan-2  HQ11  0.020
 4BZ  plan-2  HQ12  0.020
 4BZ  plan-2  HQ21  0.020

