# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:59:29 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 2-(2-carboxyethyl)-1-ethyl-1,1-dimethylhydrazinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[N+](C)(C)NCCC(O)=O
#
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
 C2T  C2T  2-(2-carboxyethyl)-1-ethyl-1,1-dimethylhydrazinium  ligand  28  11  .  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_C2T
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
 C2T  C1    C  C     0   0.558  -3.1786   0.1375  -0.0589
 C2T  N1    N  NC1   0  -0.439   0.5430   0.5682  -0.0317
 C2T  O1    O  OH1   0  -0.591  -4.1619   1.0270  -0.0366
 C2T  C2    C  CH2   0  -0.602  -1.8312   0.8046  -0.0299
 C2T  N2    N  NT    1  -0.269   1.7690  -0.1848   0.0317
 C2T  O2    O  O     0  -0.440  -3.3577  -1.0534  -0.1031
 C2T  C3    C  CH2   0  -0.299  -0.6958  -0.2044   0.0012
 C2T  C4    C  CH3   0  -0.554   1.8929  -1.0047   1.2702
 C2T  C5    C  CH3   0  -0.551   1.8587  -1.0588  -1.1681
 C2T  C6    C  CH2   0  -0.316   2.8550   0.8676  -0.0227
 C2T  C10   C  CH3   0  -0.709   4.2715   0.3440   0.0324
 C2T  H1    H  HOH1  0   0.483  -5.0197   0.5763  -0.0616
 C2T  H21C  H  HCH2  0   0.302  -1.7411   1.4496  -0.9083
 C2T  H22C  H  HCH2  0   0.295  -1.7892   1.4654   0.8410
 C2T  HA    H  HNC1  0   0.397   0.5699   1.1968   0.7658
 C2T  H31C  H  HCH2  0   0.273  -0.7537  -0.8369  -0.8828
 C2T  H32C  H  HCH2  0   0.253  -0.7898  -0.8433   0.8834
 C2T  H41C  H  HCH3  0   0.301   1.0953  -1.7401   1.3029
 C2T  H42C  H  HCH3  0   0.302   2.8446  -1.5271   1.2653
 C2T  H43C  H  HCH3  0   0.297   1.8368  -0.3483   2.1351
 C2T  H51C  H  HCH3  0   0.302   1.7365  -0.4446  -2.0556
 C2T  H52C  H  HCH3  0   0.302   2.8278  -1.5461  -1.1771
 C2T  H53C  H  HCH3  0   0.301   1.0910  -1.8245  -1.1268
 C2T  H61C  H  HCH2  0   0.307   2.6736   1.4235  -0.9406
 C2T  H62C  H  HCH2  0   0.300   2.6702   1.5327   0.8214
 C2T  H101  H  HCH3  0   0.281   4.9274   1.2091  -0.0575
 C2T  H102  H  HCH3  0   0.258   4.5103  -0.1427   0.9759
 C2T  H103  H  HCH3  0   0.258   4.5147  -0.3281  -0.7882

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
 C2T  C1   O1    single  1.326  0.020  1.326
 C2T  C1   C2    single  1.504  0.020  1.504
 C2T  C1   O2    double  1.205  0.020  1.205
 C2T  N1   N2    single  1.440  0.020  1.440
 C2T  N1   C3    single  1.460  0.020  1.460
 C2T  C2   C3    single  1.519  0.020  1.519
 C2T  N2   C4    single  1.490  0.020  1.490
 C2T  N2   C5    single  1.487  0.020  1.487
 C2T  N2   C6    single  1.513  0.020  1.513
 C2T  C6   C10   single  1.511  0.020  1.511
 C2T  O1   H1    single  0.850  0.020  0.980
 C2T  C2   H21C  single  0.970  0.020  1.090
 C2T  C2   H22C  single  0.970  0.020  1.090
 C2T  N1   HA    single  0.890  0.020  1.040
 C2T  C3   H31C  single  0.970  0.020  1.090
 C2T  C3   H32C  single  0.970  0.020  1.090
 C2T  C4   H41C  single  0.970  0.020  1.090
 C2T  C4   H42C  single  0.970  0.020  1.090
 C2T  C4   H43C  single  0.970  0.020  1.090
 C2T  C5   H51C  single  0.970  0.020  1.090
 C2T  C5   H52C  single  0.970  0.020  1.090
 C2T  C5   H53C  single  0.970  0.020  1.090
 C2T  C6   H61C  single  0.970  0.020  1.090
 C2T  C6   H62C  single  0.970  0.020  1.090
 C2T  C10  H101  single  0.970  0.020  1.090
 C2T  C10  H102  single  0.970  0.020  1.090
 C2T  C10  H103  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
 C2T  O2    C1   C2    124.91  3.000
 C2T  O2    C1   O1    123.59  3.000
 C2T  C2    C1   O1    111.50  3.000
 C2T  HA    N1   C3    109.40  3.000
 C2T  HA    N1   N2    105.45  3.000
 C2T  C3    N1   N2    116.39  3.000
 C2T  H1    O1   C1    110.12  3.000
 C2T  H22C  C2   H21C  106.26  3.000
 C2T  H22C  C2   C3    110.87  3.000
 C2T  H21C  C2   C3    110.28  3.000
 C2T  H22C  C2   C1    108.52  3.000
 C2T  H21C  C2   C1    108.66  3.000
 C2T  C3    C2   C1    112.05  3.000
 C2T  C6    N2   C5    109.66  3.000
 C2T  C6    N2   C4    110.65  3.000
 C2T  C5    N2   C4    110.00  3.000
 C2T  C6    N2   N1    104.23  3.000
 C2T  C5    N2   N1    108.85  3.000
 C2T  C4    N2   N1    113.27  3.000
 C2T  H32C  C3   H31C  108.13  3.000
 C2T  H32C  C3   C2    109.90  3.000
 C2T  H31C  C3   C2    109.24  3.000
 C2T  H32C  C3   N1    113.60  3.000
 C2T  H31C  C3   N1    109.53  3.000
 C2T  C2    C3   N1    106.39  3.000
 C2T  H43C  C4   H42C  109.84  3.000
 C2T  H43C  C4   H41C  110.31  3.000
 C2T  H42C  C4   H41C  108.55  3.000
 C2T  H43C  C4   N2    108.94  3.000
 C2T  H42C  C4   N2    109.51  3.000
 C2T  H41C  C4   N2    109.67  3.000
 C2T  H53C  C5   H52C  108.39  3.000
 C2T  H53C  C5   H51C  110.52  3.000
 C2T  H52C  C5   H51C  110.36  3.000
 C2T  H53C  C5   N2    109.95  3.000
 C2T  H52C  C5   N2    108.94  3.000
 C2T  H51C  C5   N2    108.66  3.000
 C2T  H62C  C6   H61C  108.24  3.000
 C2T  H62C  C6   C10   110.00  3.000
 C2T  H61C  C6   C10   111.35  3.000
 C2T  H62C  C6   N2    105.94  3.000
 C2T  H61C  C6   N2    105.42  3.000
 C2T  C10   C6   N2    115.50  3.000
 C2T  H103  C10  H102  109.18  3.000
 C2T  H103  C10  H101  107.08  3.000
 C2T  H102  C10  H101  107.14  3.000
 C2T  H103  C10  C6    113.32  3.000
 C2T  H102  C10  C6    113.10  3.000
 C2T  H101  C10  C6    106.63  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
 C2T  CONST_01  H1    O1   C1  C2  180.00   0.0  0
 C2T  Var_01    N1    C3   C2  C1  177.59  30.0  3
 C2T  Var_02    C10   C6   N2  N1  179.83  30.0  3
 C2T  Var_03    C3    C2   C1  O1  177.71  30.0  3
 C2T  Var_04    N2    N1   C3  C2  178.14  30.0  1
 C2T  Var_05    C4    N2   N1  C3  -59.73  30.0  3
 C2T  Var_06    H41C  C4   N2  N1   62.24  30.0  3
 C2T  Var_07    H51C  C5   N2  N1   53.69  30.0  3
 C2T  Var_08    H101  C10  C6  N2  177.71  30.0  3

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
 C2T  plan-1  C1  0.020
 C2T  plan-1  O1  0.020
 C2T  plan-1  C2  0.020
 C2T  plan-1  O2  0.020
 C2T  plan-1  H1  0.020

