# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 11:16:36 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: BrCC(=O)Nc1cc(NC(=O)CBr)cc(NC(=O)CBr)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
 29O  29O  N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide)  ligand  33  21  .  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_29O
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
 29O  C1   C   CR6   0   0.443  -0.8634  -0.9735  -0.3934
 29O  C2   C   CR16  0  -0.460   0.4575  -1.3330  -0.1723
 29O  C3   C   CR6   0   0.442   1.4184  -0.3318  -0.0092
 29O  C4   C   CR16  0  -0.461   1.0641   1.0074  -0.0626
 29O  C5   C   CR6   0   0.444  -0.2713   1.3524  -0.2872
 29O  C6   C   CR16  0  -0.460  -1.2372   0.3716  -0.4551
 29O  N1   N   NH1   0  -0.753  -1.8978  -1.8961  -0.5786
 29O  N2   N   NH1   0  -0.754  -0.5422   2.7233  -0.3281
 29O  C7   C   C     0   0.561  -1.7337   3.3568  -0.4617
 29O  C8   C   C     0   0.563  -1.8699  -3.2465  -0.4686
 29O  C9   C   CH2   0  -0.655  -3.2571  -3.8507  -0.6157
 29O  O1   O   O     0  -0.441  -0.8803  -3.9082  -0.2430
 29O  O2   O   O     0  -0.439  -2.8005   2.8078  -0.6271
 29O  C10  C   CH2   0  -0.659  -1.5770   4.8651  -0.3425
 29O  N3   N   NH1   0  -0.753   2.7242  -0.7801   0.2133
 29O  C11  C   C     0   0.563   3.8717  -0.0654   0.3028
 29O  O3   O   O     0  -0.442   3.9450   1.1441   0.2755
 29O  C12  C   CH2   0  -0.653   5.0941  -0.9644   0.3916
 29O  H1   H   HCR6  0   0.299   0.7554  -2.3685  -0.1278
 29O  H2   H   HCR6  0   0.300   1.8007   1.7838   0.0656
 29O  H3   H   HCR6  0   0.299  -2.2687   0.6296  -0.6340
 29O  H4   H   HNH1  0   0.427  -2.7944  -1.4812  -0.7851
 29O  H5   H   HNH1  0   0.428   0.2686   3.3136  -0.2087
 29O  H6   H   HCH2  0   0.338  -3.7821  -3.7818   0.3392
 29O  H7   H   HCH2  0   0.320  -3.8520  -3.3313  -1.3667
 29O  H9   H   HCH2  0   0.337  -1.3945   5.1296   0.7011
 29O  H10  H   HCH2  0   0.324  -0.7330   5.2240  -0.9325
 29O  H12  H   HNH1  0   0.427   2.8162  -1.7835   0.2697
 29O  H13  H   HCH2  0   0.318   4.8830  -1.9039   0.9011
 29O  H14  H   HCH2  0   0.338   5.4403  -1.1945  -0.6179
 29O  BR1  BR  BR    0  -0.082  -3.1651  -5.7192  -1.1090
 29O  BR2  BR  BR    0  -0.079  -3.1646   5.7968  -0.9294
 29O  BR3  BR  BR    0  -0.083   6.5429  -0.0858   1.3290

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
 29O  C12  C11  single    1.520  0.020  1.520
 29O  O2   C7   double    1.211  0.020  1.211
 29O  C11  N3   single    1.355  0.020  1.355
 29O  C11  O3   double    1.212  0.020  1.212
 29O  N3   C3   single    1.398  0.020  1.398
 29O  C7   C10  single    1.521  0.020  1.521
 29O  C7   N2   single    1.356  0.020  1.356
 29O  C4   C3   aromatic  1.386  0.020  1.386
 29O  C4   C5   aromatic  1.397  0.020  1.397
 29O  C3   C2   aromatic  1.397  0.020  1.397
 29O  N2   C5   single    1.398  0.020  1.398
 29O  C5   C6   aromatic  1.387  0.020  1.387
 29O  C2   C1   aromatic  1.387  0.020  1.387
 29O  C6   C1   aromatic  1.397  0.020  1.397
 29O  C1   N1   single    1.398  0.020  1.398
 29O  O1   C8   double    1.212  0.020  1.212
 29O  N1   C8   single    1.355  0.020  1.355
 29O  C8   C9   single    1.520  0.020  1.520
 29O  C2   H1   single    0.930  0.020  1.080
 29O  C4   H2   single    0.930  0.020  1.080
 29O  C6   H3   single    0.930  0.020  1.080
 29O  N1   H4   single    0.860  0.020  1.020
 29O  N2   H5   single    0.860  0.020  1.020
 29O  C9   H6   single    0.970  0.020  1.090
 29O  C9   H7   single    0.970  0.020  1.090
 29O  C10  H9   single    0.970  0.020  1.090
 29O  C10  H10  single    0.970  0.020  1.090
 29O  N3   H12  single    0.860  0.020  1.020
 29O  C12  H13  single    0.970  0.020  1.090
 29O  C12  H14  single    0.970  0.020  1.090
 29O  C9   BR1  single    1.935  0.020  1.935
 29O  C10  BR2  single    1.932  0.020  1.932
 29O  C12  BR3  single    1.936  0.020  1.936

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
 29O  N1   C1   C6   115.55  3.000
 29O  N1   C1   C2   123.69  3.000
 29O  C6   C1   C2   120.75  3.000
 29O  H1   C2   C3   119.55  3.000
 29O  H1   C2   C1   121.24  3.000
 29O  C3   C2   C1   119.21  3.000
 29O  N3   C3   C4   123.67  3.000
 29O  C4   C3   C2   120.79  3.000
 29O  N3   C3   C2   115.53  3.000
 29O  H2   C4   C5   119.62  3.000
 29O  H2   C4   C3   121.11  3.000
 29O  C5   C4   C3   119.27  3.000
 29O  N2   C5   C6   123.71  3.000
 29O  C6   C5   C4   120.69  3.000
 29O  N2   C5   C4   115.60  3.000
 29O  H3   C6   C5   121.15  3.000
 29O  H3   C6   C1   119.57  3.000
 29O  C5   C6   C1   119.28  3.000
 29O  H4   N1   C8   116.39  3.000
 29O  H4   N1   C1   114.39  3.000
 29O  C8   N1   C1   129.16  3.000
 29O  H5   N2   C7   116.36  3.000
 29O  H5   N2   C5   114.46  3.000
 29O  C7   N2   C5   129.15  3.000
 29O  C10  C7   O2   123.43  3.000
 29O  C10  C7   N2   111.41  3.000
 29O  O2   C7   N2   125.14  3.000
 29O  O1   C8   C9   123.11  3.000
 29O  C9   C8   N1   111.68  3.000
 29O  O1   C8   N1   125.18  3.000
 29O  BR1  C9   H7   108.09  3.000
 29O  BR1  C9   H6   107.86  3.000
 29O  H7   C9   H6   108.07  3.000
 29O  BR1  C9   C8   111.42  3.000
 29O  H7   C9   C8   112.05  3.000
 29O  H6   C9   C8   109.21  3.000
 29O  BR2  C10  H10  108.24  3.000
 29O  BR2  C10  H9   108.11  3.000
 29O  H10  C10  H9   107.94  3.000
 29O  BR2  C10  C7   111.70  3.000
 29O  H10  C10  C7   111.33  3.000
 29O  H9   C10  C7   109.41  3.000
 29O  H12  N3   C11  116.34  3.000
 29O  H12  N3   C3   114.37  3.000
 29O  C11  N3   C3   129.22  3.000
 29O  C12  C11  O3   122.88  3.000
 29O  O3   C11  N3   125.18  3.000
 29O  C12  C11  N3   111.90  3.000
 29O  BR3  C12  H14  107.82  3.000
 29O  BR3  C12  H13  108.05  3.000
 29O  H14  C12  H13  108.19  3.000
 29O  BR3  C12  C11  111.20  3.000
 29O  H14  C12  C11  109.00  3.000
 29O  H13  C12  C11  112.43  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
 29O  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 29O  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 29O  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 29O  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 29O  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 29O  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 29O  CONST_07  N3   C3   C2   C1   180.00   0.0  0
 29O  CONST_08  N2   C5   C6   C1   180.00   0.0  0
 29O  CONST_09  N2   C5   C4   C3   180.00   0.0  0
 29O  CONST_10  N1   C1   C2   C3   180.00   0.0  0
 29O  CONST_11  N3   C3   C4   C5   180.00   0.0  0
 29O  CONST_12  N1   C1   C6   C5   180.00   0.0  0
 29O  CONST_13  H2   C4   C3   C2   180.00   0.0  0
 29O  CONST_14  H3   C6   C1   C2   180.00   0.0  0
 29O  CONST_15  H1   C2   C3   C4   180.00   0.0  0
 29O  CONST_16  C11  N3   C3   C2   180.00   0.0  0
 29O  CONST_17  C8   N1   C1   C2     0.00   0.0  0
 29O  CONST_18  C11  N3   C3   C4     0.00   0.0  0
 29O  CONST_19  C7   N2   C5   C4   180.00   0.0  0
 29O  CONST_20  C7   N2   C5   C6     0.00   0.0  0
 29O  CONST_21  C8   N1   C1   C6   180.00   0.0  0
 29O  CONST_22  H12  N3   C3   C2     0.00   0.0  0
 29O  CONST_23  H4   N1   C1   C2   180.00   0.0  0
 29O  CONST_24  H5   N2   C5   C4     0.00   0.0  0
 29O  CONST_25  O1   C8   N1   C1     0.00   0.0  0
 29O  CONST_26  C9   C8   N1   C1   180.00   0.0  0
 29O  CONST_27  C12  C11  N3   C3   180.00   0.0  0
 29O  CONST_28  O3   C11  N3   C3     0.00   0.0  0
 29O  CONST_29  O2   C7   N2   C5     0.00   0.0  0
 29O  CONST_30  C10  C7   N2   C5   180.00   0.0  0
 29O  Var_01    BR1  C9   C8   N1   159.02  30.0  3
 29O  Var_02    BR2  C10  C7   N2   166.82  30.0  3
 29O  Var_03    BR3  C12  C11  N3  -152.91  30.0  1

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
 29O  plan-1  C1   0.020
 29O  plan-1  C2   0.020
 29O  plan-1  C3   0.020
 29O  plan-1  C4   0.020
 29O  plan-1  C5   0.020
 29O  plan-1  C6   0.020
 29O  plan-1  N1   0.020
 29O  plan-1  N2   0.020
 29O  plan-1  N3   0.020
 29O  plan-1  H1   0.020
 29O  plan-1  H2   0.020
 29O  plan-1  H3   0.020
 29O  plan-2  C5   0.020
 29O  plan-2  N2   0.020
 29O  plan-2  C7   0.020
 29O  plan-2  O2   0.020
 29O  plan-2  C10  0.020
 29O  plan-2  H5   0.020
 29O  plan-3  C1   0.020
 29O  plan-3  N1   0.020
 29O  plan-3  C8   0.020
 29O  plan-3  C9   0.020
 29O  plan-3  O1   0.020
 29O  plan-3  H4   0.020
 29O  plan-4  C3   0.020
 29O  plan-4  N3   0.020
 29O  plan-4  C11  0.020
 29O  plan-4  O3   0.020
 29O  plan-4  C12  0.020
 29O  plan-4  H12  0.020

