# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 02:16:11 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 1-(azidomethyl)-3-methylbenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(CN=[N+]=[N-])c1
#
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
 263  263  1-(azidomethyl)-3-methylbenzene  ligand  20  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_263
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
 263  C4    C  CR16   0  -0.332   1.0073  -0.8533  -0.3377
 263  C14   C  CR6    0   0.102  -0.0130   0.0157  -0.7113
 263  C5    C  CR16   0  -0.311   0.1575   1.3851  -0.5308
 263  C6    C  CR16   0  -0.227   1.3388   1.8693   0.0131
 263  C11   C  CR16   0  -0.312   2.3502   0.9916   0.3775
 263  C7    C  CR6    0   0.114   2.2003  -0.3831   0.2042
 263  C8    C  CH3    0  -0.724   3.3000  -1.3370   0.5710
 263  C13   C  CH2    0  -0.390  -1.3067  -0.5262  -1.2503
 263  N1    N  N      0  -0.361  -2.1986  -1.0267  -0.1851
 263  N2    N  N      1   0.364  -2.4672  -0.2302   0.6947
 263  N3    N  N     -1  -0.219  -2.7598   0.4353   1.5528
 263  H4    H  HCR6   0   0.248   0.8701  -1.9211  -0.4752
 263  H5    H  HCR6   0   0.255  -0.6285   2.0726  -0.8212
 263  H6    H  HCR6   0   0.256   1.4733   2.9342   0.1528
 263  H11   H  HCR6   0   0.251   3.2695   1.3794   0.7999
 263  H81   H  HCH3   0   0.249   3.7625  -1.7620  -0.3216
 263  H82   H  HCH3   0   0.245   4.0832  -0.8426   1.1436
 263  H83   H  HCH3   0   0.246   2.9238  -2.1712   1.1640
 263  H131  H  HCH2   0   0.270  -1.8270   0.2310  -1.8428
 263  H132  H  HCH2   0   0.277  -1.1342  -1.3841  -1.8960

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
 263  C4   C14   aromatic  1.391  0.020  1.391
 263  C4   C7    aromatic  1.392  0.020  1.392
 263  C14  C5    aromatic  1.392  0.020  1.392
 263  C14  C13   single    1.503  0.020  1.503
 263  C5   C6    aromatic  1.388  0.020  1.388
 263  C6   C11   aromatic  1.388  0.020  1.388
 263  C11  C7    aromatic  1.394  0.020  1.394
 263  C7   C8    single    1.501  0.020  1.501
 263  C13  N1    single    1.477  0.020  1.477
 263  N1   N2    double    1.217  0.020  1.217
 263  N2   N3    double    1.125  0.020  1.125
 263  C4   H4    single    0.930  0.020  1.080
 263  C5   H5    single    0.930  0.020  1.080
 263  C6   H6    single    0.930  0.020  1.080
 263  C11  H11   single    0.930  0.020  1.080
 263  C8   H81   single    0.970  0.020  1.090
 263  C8   H82   single    0.970  0.020  1.090
 263  C8   H83   single    0.970  0.020  1.090
 263  C13  H131  single    0.970  0.020  1.090
 263  C13  H132  single    0.970  0.020  1.090

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
 263  H4    C4   C7    119.34  3.000
 263  H4    C4   C14   119.19  3.000
 263  C7    C4   C14   121.47  3.000
 263  C13   C14  C5    120.45  3.000
 263  C13   C14  C4    120.17  3.000
 263  C5    C14  C4    119.34  3.000
 263  H5    C5   C6    120.07  3.000
 263  H5    C5   C14   120.04  3.000
 263  C6    C5   C14   119.89  3.000
 263  H6    C6   C11   119.85  3.000
 263  H6    C6   C5    119.98  3.000
 263  C11   C6   C5    120.17  3.000
 263  H11   C11  C7    119.53  3.000
 263  H11   C11  C6    119.62  3.000
 263  C7    C11  C6    120.85  3.000
 263  C8    C7   C11   121.17  3.000
 263  C8    C7   C4    120.54  3.000
 263  C11   C7   C4    118.28  3.000
 263  H83   C8   H82   108.03  3.000
 263  H83   C8   H81   107.04  3.000
 263  H82   C8   H81   107.58  3.000
 263  H83   C8   C7    111.49  3.000
 263  H82   C8   C7    111.52  3.000
 263  H81   C8   C7    110.98  3.000
 263  H132  C13  H131  107.46  3.000
 263  H132  C13  N1    104.87  3.000
 263  H131  C13  N1    109.77  3.000
 263  H132  C13  C14   111.15  3.000
 263  H131  C13  C14   110.75  3.000
 263  N1    C13  C14   112.55  3.000
 263  N2    N1   C13   115.66  3.000
 263  N3    N2   N1    175.17  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
 263  CONST_01  C6   C5   C14  C4     0.00   0.0  0
 263  CONST_02  C6   C11  C7   C4     0.00   0.0  0
 263  CONST_03  C11  C7   C4   C14    0.00   0.0  0
 263  CONST_04  C11  C6   C5   C14    0.00   0.0  0
 263  CONST_05  C7   C4   C14  C5     0.00   0.0  0
 263  CONST_06  C7   C11  C6   C5     0.00   0.0  0
 263  CONST_07  C8   C7   C4   C14  180.00   0.0  0
 263  CONST_08  C13  C14  C5   C6   180.00   0.0  0
 263  CONST_09  C8   C7   C11  C6   180.00   0.0  0
 263  CONST_10  C13  C14  C4   C7   180.00   0.0  0
 263  CONST_11  H5   C5   C14  C4   180.00   0.0  0
 263  CONST_12  H11  C11  C7   C4   180.00   0.0  0
 263  CONST_13  H6   C6   C5   C14  180.00   0.0  0
 263  CONST_14  H4   C4   C14  C5   180.00   0.0  0
 263  Var_01    N1   C13  C14  C4    78.79  30.0  2
 263  Var_02    H81  C8   C7   C4    70.49  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
 263  plan-1  C4   0.020
 263  plan-1  C14  0.020
 263  plan-1  C5   0.020
 263  plan-1  C6   0.020
 263  plan-1  C11  0.020
 263  plan-1  C7   0.020
 263  plan-1  C8   0.020
 263  plan-1  C13  0.020
 263  plan-1  H4   0.020
 263  plan-1  H5   0.020
 263  plan-1  H6   0.020
 263  plan-1  H11  0.020
 263  plan-2  C13  0.020
 263  plan-2  N1   0.020
 263  plan-2  N2   0.020
 263  plan-2  N3   0.020

