# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 02:31:48 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 2-(2-carboxyethyl)-1,1,1,2-tetramethylhydrazinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCC(O)=O)[N+](C)(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
 RUJ  RUJ  2-(2-carboxyethyl)-1,1,1,2-tetramethylhydrazinium  ligand  28  11  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_RUJ
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
 RUJ  O4    O  O     0  -0.441   2.9139   1.0467  -0.8128
 RUJ  C5    C  C     0   0.559   2.8235   0.1572  -0.0039
 RUJ  O7    O  OH1   0  -0.591   3.8682  -0.3911   0.6016
 RUJ  C6    C  CH2   0  -0.580   1.5298  -0.4577   0.4543
 RUJ  C3    C  CH2   0  -0.344   0.3434   0.0507  -0.3482
 RUJ  N2    N  N     0  -0.270  -0.8817  -0.5903   0.1499
 RUJ  C21   C  CH3   0  -0.576  -1.0813  -1.8838  -0.4938
 RUJ  N1    N  NT    1  -0.264  -2.0468   0.2801   0.0499
 RUJ  C8    C  CH3   0  -0.548  -2.2394   0.8773  -1.3059
 RUJ  C9    C  CH3   0  -0.562  -3.2759  -0.4909   0.4083
 RUJ  C10   C  CH3   0  -0.532  -1.9072   1.3567   1.0747
 RUJ  H7    H  HOH1  0   0.482   4.6867   0.0350   0.3056
 RUJ  H61C  H  HCH2  0   0.289   1.6238  -1.5444   0.3990
 RUJ  H62C  H  HCH2  0   0.301   1.3912  -0.2213   1.5129
 RUJ  H31C  H  HCH2  0   0.277   0.2908   1.1299  -0.2279
 RUJ  H32C  H  HCH2  0   0.270   0.4829  -0.1407  -1.4176
 RUJ  H211  H  HCH3  0   0.286  -0.1337  -2.4134  -0.4400
 RUJ  H212  H  HCH3  0   0.276  -1.8036  -2.4945   0.0402
 RUJ  H213  H  HCH3  0   0.247  -1.3584  -1.8197  -1.5508
 RUJ  H81C  H  HCH3  0   0.300  -2.2945   0.0836  -2.0461
 RUJ  H82C  H  HCH3  0   0.305  -3.1708   1.4360  -1.3058
 RUJ  H83C  H  HCH3  0   0.297  -1.4201   1.5511  -1.5349
 RUJ  H91C  H  HCH3  0   0.308  -3.1073  -1.0083   1.3481
 RUJ  H92C  H  HCH3  0   0.309  -4.0905   0.2182   0.5171
 RUJ  H93C  H  HCH3  0   0.305  -3.5246  -1.1908  -0.3819
 RUJ  H101  H  HCH3  0   0.298  -1.0335   1.9677   0.8784
 RUJ  H102  H  HCH3  0   0.295  -2.7903   1.9864   1.0278
 RUJ  H103  H  HCH3  0   0.301  -1.8248   0.8906   2.0512

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
 RUJ  O4   C5    double  1.206  0.020  1.206
 RUJ  C5   O7    single  1.326  0.020  1.326
 RUJ  C5   C6    single  1.504  0.020  1.504
 RUJ  C6   C3    single  1.520  0.020  1.520
 RUJ  C3   N2    single  1.470  0.020  1.470
 RUJ  N2   C21   single  1.459  0.020  1.459
 RUJ  N2   N1    single  1.458  0.020  1.458
 RUJ  N1   C8    single  1.494  0.020  1.494
 RUJ  N1   C9    single  1.494  0.020  1.494
 RUJ  N1   C10   single  1.493  0.020  1.493
 RUJ  O7   H7    single  0.850  0.020  0.980
 RUJ  C6   H61C  single  0.970  0.020  1.090
 RUJ  C6   H62C  single  0.970  0.020  1.090
 RUJ  C3   H31C  single  0.970  0.020  1.090
 RUJ  C3   H32C  single  0.970  0.020  1.090
 RUJ  C21  H211  single  0.970  0.020  1.090
 RUJ  C21  H212  single  0.970  0.020  1.090
 RUJ  C21  H213  single  0.970  0.020  1.090
 RUJ  C8   H81C  single  0.970  0.020  1.090
 RUJ  C8   H82C  single  0.970  0.020  1.090
 RUJ  C8   H83C  single  0.970  0.020  1.090
 RUJ  C9   H91C  single  0.970  0.020  1.090
 RUJ  C9   H92C  single  0.970  0.020  1.090
 RUJ  C9   H93C  single  0.970  0.020  1.090
 RUJ  C10  H101  single  0.970  0.020  1.090
 RUJ  C10  H102  single  0.970  0.020  1.090
 RUJ  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
 RUJ  C6    C5   O7    111.68  3.000
 RUJ  C6    C5   O4    124.79  3.000
 RUJ  O7    C5   O4    123.53  3.000
 RUJ  H7    O7   C5    110.12  3.000
 RUJ  H62C  C6   H61C  105.96  3.000
 RUJ  H62C  C6   C3    109.87  3.000
 RUJ  H61C  C6   C3    111.92  3.000
 RUJ  H62C  C6   C5    108.40  3.000
 RUJ  H61C  C6   C5    108.50  3.000
 RUJ  C3    C6   C5    111.95  3.000
 RUJ  H32C  C3   H31C  106.72  3.000
 RUJ  H32C  C3   N2    111.15  3.000
 RUJ  H31C  C3   N2    110.80  3.000
 RUJ  H32C  C3   C6    110.96  3.000
 RUJ  H31C  C3   C6    108.14  3.000
 RUJ  N2    C3   C6    109.02  3.000
 RUJ  N1    N2   C21   112.95  3.000
 RUJ  N1    N2   C3    112.50  3.000
 RUJ  C21   N2   C3    110.56  3.000
 RUJ  H213  C21  H212  109.83  3.000
 RUJ  H213  C21  H211  107.29  3.000
 RUJ  H212  C21  H211  106.35  3.000
 RUJ  H213  C21  N2    114.13  3.000
 RUJ  H212  C21  N2    111.88  3.000
 RUJ  H211  C21  N2    106.91  3.000
 RUJ  C10   N1   C9    106.52  3.000
 RUJ  C10   N1   C8    110.29  3.000
 RUJ  C9    N1   C8    108.53  3.000
 RUJ  C10   N1   N2    107.98  3.000
 RUJ  C9    N1   N2    109.44  3.000
 RUJ  C8    N1   N2    113.83  3.000
 RUJ  H83C  C8   H82C  109.15  3.000
 RUJ  H83C  C8   H81C  110.36  3.000
 RUJ  H82C  C8   H81C  109.40  3.000
 RUJ  H83C  C8   N1    110.03  3.000
 RUJ  H82C  C8   N1    108.43  3.000
 RUJ  H81C  C8   N1    109.44  3.000
 RUJ  H93C  C9   H92C  108.82  3.000
 RUJ  H93C  C9   H91C  111.02  3.000
 RUJ  H92C  C9   H91C  109.94  3.000
 RUJ  H93C  C9   N1    110.29  3.000
 RUJ  H92C  C9   N1    107.71  3.000
 RUJ  H91C  C9   N1    109.00  3.000
 RUJ  H103  C10  H102  110.47  3.000
 RUJ  H103  C10  H101  110.11  3.000
 RUJ  H102  C10  H101  108.72  3.000
 RUJ  H103  C10  N1    108.36  3.000
 RUJ  H102  C10  N1    108.21  3.000
 RUJ  H101  C10  N1    110.95  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
 RUJ  CONST_01  H7    O7   C5  O4    0.00   0.0  0
 RUJ  Var_01    C3    C6   C5  O4    7.15  30.0  3
 RUJ  Var_02    N2    C3   C6  C5  179.93  30.0  3
 RUJ  Var_03    C21   N2   C3  C6  -85.38  30.0  3
 RUJ  Var_04    C8    N1   N2  C3   51.25  30.0  3
 RUJ  Var_05    H211  C21  N2  C3   47.98  30.0  3
 RUJ  Var_06    H81C  C8   N1  N2   55.93  30.0  3
 RUJ  Var_07    H91C  C9   N1  N2   49.73  30.0  3
 RUJ  Var_08    H101  C10  N1  N2   62.83  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
 RUJ  plan-1  O4  0.020
 RUJ  plan-1  C5  0.020
 RUJ  plan-1  O7  0.020
 RUJ  plan-1  C6  0.020
 RUJ  plan-1  H7  0.020

