# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 18:53:45 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 4-(1H-tetrazol-5-yl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)c2[nH]nnn2
#
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
 E30  E30  4-(1H-tetrazol-5-yl)aniline  ligand  19  12  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E30
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
 E30  N11  N  NH2   0  -0.853   4.2177   0.0130   0.0779
 E30  C12  C  CR6   0   0.333   2.8569   0.0107   0.0188
 E30  C13  C  CR16  0  -0.314   2.1321   1.2142   0.0042
 E30  C14  C  CR16  0  -0.268   0.7548   1.2068  -0.0134
 E30  C15  C  CR6   0   0.016   0.0384   0.0067  -0.0167
 E30  C16  C  CR16  0  -0.273   0.7571  -1.1906  -0.0027
 E30  C17  C  CR16  0  -0.314   2.1358  -1.1941   0.0149
 E30  C18  C  CR5   0   0.498  -1.4102   0.0368  -0.0415
 E30  N19  N  NR15  0  -0.515  -2.2352  -1.0168  -0.0390
 E30  N20  N  N     0  -0.082  -3.4895  -0.5917  -0.0706
 E30  N21  N  N     0  -0.142  -3.4344   0.6792  -0.0912
 E30  N22  N  N     0  -0.357  -2.1754   1.1100  -0.0743
 E30  H11  H  HNH2  0   0.391   4.6968   0.8552  -0.1945
 E30  H13  H  HCR6  0   0.266   2.6634   2.1582   0.0043
 E30  H17  H  HCR6  0   0.267   2.6684  -2.1371   0.0235
 E30  H14  H  HCR6  0   0.261   0.2228   2.1493  -0.0277
 E30  H16  H  HCR6  0   0.250   0.2476  -2.1466  -0.0094
 E30  H19  H  HNR5  0   0.446  -2.0366  -2.0064  -0.0173
 E30  H2   H  HNH2  0   0.390   4.6999  -0.8293  -0.1885

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
 E30  N11  C12  single    1.362  0.020  1.362
 E30  C12  C13  aromatic  1.405  0.020  1.405
 E30  C12  C17  aromatic  1.404  0.020  1.404
 E30  C13  C14  aromatic  1.377  0.020  1.377
 E30  C14  C15  aromatic  1.398  0.020  1.398
 E30  C15  C16  aromatic  1.397  0.020  1.397
 E30  C15  C18  single    1.449  0.020  1.449
 E30  C16  C17  aromatic  1.379  0.020  1.379
 E30  C18  N19  aromatic  1.338  0.020  1.338
 E30  C18  N22  aromatic  1.319  0.020  1.319
 E30  N19  N20  aromatic  1.325  0.020  1.325
 E30  N20  N21  aromatic  1.272  0.020  1.272
 E30  N21  N22  aromatic  1.331  0.020  1.331
 E30  N11  H11  single    0.890  0.020  1.040
 E30  C13  H13  single    0.930  0.020  1.080
 E30  C17  H17  single    0.930  0.020  1.080
 E30  C14  H14  single    0.930  0.020  1.080
 E30  C16  H16  single    0.930  0.020  1.080
 E30  N19  H19  single    0.860  0.020  1.020
 E30  N11  H2   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
 E30  H2   N11  H11  113.62  3.000
 E30  H2   N11  C12  117.76  3.000
 E30  H11  N11  C12  117.72  3.000
 E30  C17  C12  C13  118.04  3.000
 E30  C17  C12  N11  120.97  3.000
 E30  C13  C12  N11  120.96  3.000
 E30  H13  C13  C14  119.67  3.000
 E30  H13  C13  C12  119.57  3.000
 E30  C14  C13  C12  120.76  3.000
 E30  H14  C14  C15  119.71  3.000
 E30  H14  C14  C13  119.15  3.000
 E30  C15  C14  C13  121.14  3.000
 E30  C18  C15  C16  122.17  3.000
 E30  C18  C15  C14  119.64  3.000
 E30  C16  C15  C14  118.19  3.000
 E30  H16  C16  C17  117.91  3.000
 E30  H16  C16  C15  120.96  3.000
 E30  C17  C16  C15  121.12  3.000
 E30  H17  C17  C16  119.61  3.000
 E30  H17  C17  C12  119.64  3.000
 E30  C16  C17  C12  120.76  3.000
 E30  N22  C18  N19  106.44  3.000
 E30  N22  C18  C15  126.69  3.000
 E30  N19  C18  C15  126.87  3.000
 E30  H19  N19  N20  120.09  3.000
 E30  H19  N19  C18  130.58  3.000
 E30  N20  N19  C18  109.33  3.000
 E30  N21  N20  N19  106.26  3.000
 E30  N22  N21  N20  111.35  3.000
 E30  N21  N22  C18  106.62  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
 E30  CONST_01  C15  C14  C13  C12    0.00  0.0  0
 E30  CONST_02  C15  C16  C17  C12    0.00  0.0  0
 E30  CONST_03  C16  C17  C12  C13    0.00  0.0  0
 E30  CONST_04  C16  C15  C14  C13    0.00  0.0  0
 E30  CONST_05  C18  C15  C14  C13  180.00  0.0  0
 E30  CONST_06  C17  C12  C13  C14    0.00  0.0  0
 E30  CONST_07  C17  C16  C15  C14    0.00  0.0  0
 E30  CONST_08  N19  C18  C15  C14  180.00  0.0  0
 E30  CONST_09  N22  C18  C15  C14    0.00  0.0  0
 E30  CONST_10  N20  N19  C18  C15  180.00  0.0  0
 E30  CONST_11  N21  N22  C18  C15  180.00  0.0  0
 E30  CONST_12  N19  C18  C15  C16    0.00  0.0  0
 E30  CONST_13  N22  C18  C15  C16  180.00  0.0  0
 E30  CONST_14  C18  C15  C16  C17  180.00  0.0  0
 E30  CONST_15  N21  N20  N19  C18    0.00  0.0  0
 E30  CONST_16  N20  N21  N22  C18    0.00  0.0  0
 E30  CONST_17  N21  N22  C18  N19    0.00  0.0  0
 E30  CONST_18  N22  N21  N20  N19    0.00  0.0  0
 E30  CONST_19  N22  C18  N19  N20    0.00  0.0  0
 E30  CONST_20  C14  C13  C12  N11  180.00  0.0  0
 E30  CONST_21  C16  C17  C12  N11  180.00  0.0  0
 E30  CONST_22  H14  C14  C13  C12  180.00  0.0  0
 E30  CONST_23  H16  C16  C17  C12  180.00  0.0  0
 E30  CONST_24  H17  C17  C12  C13  180.00  0.0  0
 E30  CONST_25  H13  C13  C14  C15  180.00  0.0  0
 E30  CONST_26  H19  N19  C18  C15    0.00  0.0  0

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
 E30  plan-1  C15  0.020
 E30  plan-1  C18  0.020
 E30  plan-1  N19  0.020
 E30  plan-1  N20  0.020
 E30  plan-1  N21  0.020
 E30  plan-1  N22  0.020
 E30  plan-1  H19  0.020
 E30  plan-2  N11  0.020
 E30  plan-2  C12  0.020
 E30  plan-2  C13  0.020
 E30  plan-2  C14  0.020
 E30  plan-2  C15  0.020
 E30  plan-2  C16  0.020
 E30  plan-2  C17  0.020
 E30  plan-2  C18  0.020
 E30  plan-2  H13  0.020
 E30  plan-2  H17  0.020
 E30  plan-2  H14  0.020
 E30  plan-2  H16  0.020
 E30  plan-3  N11  0.020
 E30  plan-3  C12  0.020
 E30  plan-3  H11  0.020
 E30  plan-3  H2   0.020

