# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 21:01:17 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: N~1~,N~1~,N~2~,N~2~-tetramethylethane-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCN(C)C
#
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
 9U3  9U3  N~1~,N~1~,N~2~,N~2~-tetramethylethane-1,2-diamine  ligand  24  8  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9U3
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
 9U3  C2   C  CH3   0  -0.528   2.1779  -1.0491  -0.8656
 9U3  C5   C  CH2   0  -0.281  -0.5992  -0.4526   0.1314
 9U3  C7   C  CH3   0  -0.527  -2.1610   1.0679  -0.8971
 9U3  C1   C  CH3   0  -0.518   2.9421   0.6957   0.5603
 9U3  N1   N  NT    0  -0.406   1.8647  -0.2317   0.2887
 9U3  C4   C  CH2   0  -0.281   0.6071   0.4798   0.1362
 9U3  N6   N  NT    0  -0.406  -1.8586   0.2594   0.2662
 9U3  C8   C  CH3   0  -0.518  -2.9386  -0.6661   0.5341
 9U3  H1   H  HCH3  0   0.234   3.1453  -1.5322  -0.7229
 9U3  H2   H  HCH3  0   0.237   1.4391  -1.8381  -1.0020
 9U3  H3   H  HCH3  0   0.190   2.2289  -0.4700  -1.8020
 9U3  H4   H  HCH2  0   0.193  -0.6020  -1.0844  -0.7733
 9U3  H5   H  HCH2  0   0.229  -0.4977  -1.1293   0.9846
 9U3  H6   H  HCH3  0   0.190  -2.2063   0.4815  -1.8293
 9U3  H7   H  HCH3  0   0.234  -3.1282   1.5548  -0.7660
 9U3  H8   H  HCH3  0   0.236  -1.4195   1.8542  -1.0345
 9U3  H9   H  HCH3  0   0.189   3.1040   1.4252  -0.2497
 9U3  H10  H  HCH3  0   0.231   2.7353   1.2556   1.4736
 9U3  H11  H  HCH3  0   0.231   3.8762   0.1509   0.7051
 9U3  H13  H  HCH2  0   0.192   0.6209   1.1071  -0.7716
 9U3  H14  H  HCH2  0   0.229   0.4963   1.1608   0.9850
 9U3  H16  H  HCH3  0   0.189  -3.0924  -1.4019  -0.2719
 9U3  H17  H  HCH3  0   0.232  -2.7410  -1.2191   1.4536
 9U3  H18  H  HCH3  0   0.231  -3.8742  -0.1204   0.6654

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
 9U3  C2  N1   single  1.449  0.020  1.449
 9U3  C1  N1   single  1.447  0.020  1.447
 9U3  N1  C4   single  1.453  0.020  1.453
 9U3  C7  N6   single  1.449  0.020  1.449
 9U3  C4  C5   single  1.525  0.020  1.525
 9U3  N6  C5   single  1.453  0.020  1.453
 9U3  N6  C8   single  1.447  0.020  1.447
 9U3  C2  H1   single  0.970  0.020  1.090
 9U3  C2  H2   single  0.970  0.020  1.090
 9U3  C2  H3   single  0.970  0.020  1.090
 9U3  C5  H4   single  0.970  0.020  1.090
 9U3  C5  H5   single  0.970  0.020  1.090
 9U3  C7  H6   single  0.970  0.020  1.090
 9U3  C7  H7   single  0.970  0.020  1.090
 9U3  C7  H8   single  0.970  0.020  1.090
 9U3  C1  H9   single  0.970  0.020  1.090
 9U3  C1  H10  single  0.970  0.020  1.090
 9U3  C1  H11  single  0.970  0.020  1.090
 9U3  C4  H13  single  0.970  0.020  1.090
 9U3  C4  H14  single  0.970  0.020  1.090
 9U3  C8  H16  single  0.970  0.020  1.090
 9U3  C8  H17  single  0.970  0.020  1.090
 9U3  C8  H18  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
 9U3  H3   C2  H2   107.79  3.000
 9U3  H3   C2  H1   107.63  3.000
 9U3  H2   C2  H1   107.28  3.000
 9U3  H3   C2  N1   112.99  3.000
 9U3  H2   C2  N1   111.21  3.000
 9U3  H1   C2  N1   109.72  3.000
 9U3  H5   C5  H4   106.59  3.000
 9U3  H5   C5  N6   108.13  3.000
 9U3  H4   C5  N6   110.76  3.000
 9U3  H5   C5  C4   107.61  3.000
 9U3  H4   C5  C4   110.78  3.000
 9U3  N6   C5  C4   112.69  3.000
 9U3  H8   C7  H7   107.25  3.000
 9U3  H8   C7  H6   107.77  3.000
 9U3  H7   C7  H6   107.62  3.000
 9U3  H8   C7  N6   111.23  3.000
 9U3  H7   C7  N6   109.74  3.000
 9U3  H6   C7  N6   113.00  3.000
 9U3  H11  C1  H10  107.90  3.000
 9U3  H11  C1  H9   107.60  3.000
 9U3  H10  C1  H9   107.66  3.000
 9U3  H11  C1  N1   110.02  3.000
 9U3  H10  C1  N1   110.17  3.000
 9U3  H9   C1  N1   113.31  3.000
 9U3  C4   N1  C1   110.50  3.000
 9U3  C4   N1  C2   112.32  3.000
 9U3  C1   N1  C2   110.49  3.000
 9U3  H14  C4  H13  106.61  3.000
 9U3  H14  C4  N1   108.12  3.000
 9U3  H13  C4  N1   110.72  3.000
 9U3  H14  C4  C5   107.64  3.000
 9U3  H13  C4  C5   110.79  3.000
 9U3  N1   C4  C5   112.68  3.000
 9U3  C8   N6  C7   110.48  3.000
 9U3  C8   N6  C5   110.52  3.000
 9U3  C7   N6  C5   112.33  3.000
 9U3  H18  C8  H17  107.90  3.000
 9U3  H18  C8  H16  107.59  3.000
 9U3  H17  C8  H16  107.65  3.000
 9U3  H18  C8  N6   110.02  3.000
 9U3  H17  C8  N6   110.18  3.000
 9U3  H16  C8  N6   113.31  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
 9U3  Var_01  C5   C4  N1  C2   67.76  30.0  3
 9U3  Var_02  C4   C5  N6  C7   67.96  30.0  3
 9U3  Var_03  N6   C5  C4  N1  167.70  30.0  3
 9U3  Var_04  H9   C1  N1  C2   63.61  30.0  3
 9U3  Var_05  H6   C7  N6  C5   57.94  30.0  3
 9U3  Var_06  H16  C8  N6  C5  -61.32  30.0  3
 9U3  Var_07  H1   C2  N1  C1   53.93  30.0  3

