# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 03:08:13 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  27  11  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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   0.425  -3.2347   0.2550  -0.0508
 C2T  N1    N  NC1    0  -0.437   0.5601   0.6090  -0.0789
 C2T  O1    O  OC    -1  -0.621  -4.1847   1.0589   0.0113
 C2T  C2    C  CH2    0  -0.613  -1.8268   0.8846  -0.0381
 C2T  N2    N  NT     1  -0.268   1.7723  -0.1689   0.0093
 C2T  O2    O  O      0  -0.603  -3.3075  -0.9860  -0.1280
 C2T  C3    C  CH2    0  -0.296  -0.7007  -0.1338  -0.0339
 C2T  C4    C  CH3    0  -0.552   1.8688  -0.9714   1.2608
 C2T  C5    C  CH3    0  -0.548   1.8499  -1.0650  -1.1745
 C2T  C6    C  CH2    0  -0.316   2.8815   0.8569  -0.0528
 C2T  C10   C  CH3    0  -0.711   4.2855   0.3017   0.0179
 C2T  H21C  H  HCH2   0   0.245  -1.7269   1.5387  -0.9099
 C2T  H22C  H  HCH2   0   0.236  -1.7458   1.5387   0.8368
 C2T  HA    H  HNC1   0   0.386   0.5960   1.2508   0.7076
 C2T  H31C  H  HCH2   0   0.252  -0.7817  -0.7629  -0.9184
 C2T  H32C  H  HCH2   0   0.232  -0.7917  -0.7789   0.8447
 C2T  H41C  H  HCH3   0   0.299   1.0556  -1.6892   1.2955
 C2T  H42C  H  HCH3   0   0.300   2.8099  -1.5126   1.2742
 C2T  H43C  H  HCH3   0   0.293   1.8155  -0.3010   2.1152
 C2T  H51C  H  HCH3   0   0.299   1.7644  -0.4612  -2.0734
 C2T  H52C  H  HCH3   0   0.299   2.7999  -1.5888  -1.1605
 C2T  H53C  H  HCH3   0   0.299   1.0505  -1.7970  -1.1331
 C2T  H61C  H  HCH2   0   0.305   2.7188   1.4036  -0.9797
 C2T  H62C  H  HCH2   0   0.297   2.7056   1.5380   0.7801
 C2T  H101  H  HCH3   0   0.280   4.9633   1.1480  -0.0848
 C2T  H102  H  HCH3   0   0.256   4.5080  -0.1747   0.9705
 C2T  H103  H  HCH3   0   0.260   4.5136  -0.3913  -0.7897

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    deloc   1.246  0.020  1.246
 C2T  C1   C2    single  1.542  0.020  1.542
 C2T  C1   O2    deloc   1.246  0.020  1.246
 C2T  N1   N2    single  1.443  0.020  1.443
 C2T  N1   C3    single  1.464  0.020  1.464
 C2T  C2   C3    single  1.518  0.020  1.518
 C2T  N2   C4    single  1.490  0.020  1.490
 C2T  N2   C5    single  1.487  0.020  1.487
 C2T  N2   C6    single  1.512  0.020  1.512
 C2T  C6   C10   single  1.511  0.020  1.511
 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    117.42  3.000
 C2T  O2    C1   O1    126.97  3.000
 C2T  C2    C1   O1    115.61  3.000
 C2T  HA    N1   C3    109.10  3.000
 C2T  HA    N1   N2    105.28  3.000
 C2T  C3    N1   N2    116.62  3.000
 C2T  H22C  C2   H21C  105.82  3.000
 C2T  H22C  C2   C3    110.08  3.000
 C2T  H21C  C2   C3    109.59  3.000
 C2T  H22C  C2   C1    108.54  3.000
 C2T  H21C  C2   C1    108.71  3.000
 C2T  C3    C2   C1    113.79  3.000
 C2T  C6    N2   C5    109.75  3.000
 C2T  C6    N2   C4    110.64  3.000
 C2T  C5    N2   C4    109.93  3.000
 C2T  C6    N2   N1    104.36  3.000
 C2T  C5    N2   N1    108.67  3.000
 C2T  C4    N2   N1    113.34  3.000
 C2T  H32C  C3   H31C  107.80  3.000
 C2T  H32C  C3   C2    109.64  3.000
 C2T  H31C  C3   C2    109.28  3.000
 C2T  H32C  C3   N1    113.31  3.000
 C2T  H31C  C3   N1    109.41  3.000
 C2T  C2    C3   N1    107.36  3.000
 C2T  H43C  C4   H42C  109.89  3.000
 C2T  H43C  C4   H41C  110.25  3.000
 C2T  H42C  C4   H41C  108.63  3.000
 C2T  H43C  C4   N2    108.95  3.000
 C2T  H42C  C4   N2    109.57  3.000
 C2T  H41C  C4   N2    109.55  3.000
 C2T  H53C  C5   H52C  108.60  3.000
 C2T  H53C  C5   H51C  110.41  3.000
 C2T  H52C  C5   H51C  110.36  3.000
 C2T  H53C  C5   N2    109.75  3.000
 C2T  H52C  C5   N2    109.05  3.000
 C2T  H51C  C5   N2    108.65  3.000
 C2T  H62C  C6   H61C  108.22  3.000
 C2T  H62C  C6   C10   110.10  3.000
 C2T  H61C  C6   C10   111.30  3.000
 C2T  H62C  C6   N2    105.91  3.000
 C2T  H61C  C6   N2    105.43  3.000
 C2T  C10   C6   N2    115.49  3.000
 C2T  H103  C10  H102  109.15  3.000
 C2T  H103  C10  H101  107.12  3.000
 C2T  H102  C10  H101  107.19  3.000
 C2T  H103  C10  C6    113.20  3.000
 C2T  H102  C10  C6    113.06  3.000
 C2T  H101  C10  C6    106.75  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  Var_01  N1    C3   C2  C1   177.66  30.0  3
 C2T  Var_02  C10   C6   N2  N1  -179.87  30.0  3
 C2T  Var_03  C3    C2   C1  O1   176.64  30.0  3
 C2T  Var_04  N2    N1   C3  C2   175.91  30.0  1
 C2T  Var_05  C4    N2   N1  C3   -59.16  30.0  3
 C2T  Var_06  H41C  C4   N2  N1    62.21  30.0  3
 C2T  Var_07  H51C  C5   N2  N1    54.70  30.0  3
 C2T  Var_08  H101  C10  C6  N2   177.42  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

