# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 16:58:41 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: tert-butyl 2-cyano-2-methylhydrazinecarboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(NC(=O)OC(C)(C)C)C#N
#
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
 T2M  T2M  'tert-butyl 2-cyano-2-methylhydrazinecarboxylate'  ligand  25  12  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T2M
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
 T2M  C1    C  CH3   0  -0.504   0.2497   1.7649  -2.1353
 T2M  N2    N  NT    0  -0.309   0.2772   0.3099  -2.0719
 T2M  N3    N  NH1   0  -0.528   1.2226  -0.3054  -1.3006
 T2M  C4    C  C     0   0.763   1.1350  -0.4094   0.0628
 T2M  O5    O  O     0  -0.495   2.0339  -0.8806   0.7194
 T2M  O6    O  O2    0  -0.480  -0.0260   0.0418   0.4882
 T2M  C7    C  CT    0   0.190  -0.4078   0.0548   1.8962
 T2M  C8    C  CH3   0  -0.656  -1.7853   0.7028   1.8654
 T2M  C9    C  CH3   0  -0.669  -0.5084  -1.3660   2.4333
 T2M  C10   C  CH3   0  -0.674   0.5529   0.9109   2.7101
 T2M  C11   C  CSP   0   0.318  -0.8124  -0.3929  -2.3385
 T2M  N12   N  NS    0  -0.327  -1.7492  -1.0253  -2.5853
 T2M  H11   H  HCH3  0   0.267   1.2398   2.1208  -2.4093
 T2M  H12   H  HCH3  0   0.266  -0.4518   2.0700  -2.9076
 T2M  H13   H  HCH3  0   0.253  -0.0493   2.2054  -1.1840
 T2M  HN3   H  HNH1  0   0.423   2.0773  -0.5842  -1.7596
 T2M  H81   H  HCH3  0   0.233  -2.1875   0.7565   2.8767
 T2M  H82   H  HCH3  0   0.240  -1.7365   1.7183   1.4697
 T2M  H83   H  HCH3  0   0.240  -2.4824   0.1267   1.2554
 T2M  H91   H  HCH3  0   0.238  -1.1718  -1.9718   1.8143
 T2M  H92   H  HCH3  0   0.247   0.4596  -1.8592   2.4950
 T2M  H93   H  HCH3  0   0.239  -0.9289  -1.3363   3.4390
 T2M  H101  H  HCH3  0   0.239   0.7084   1.8824   2.2382
 T2M  H102  H  HCH3  0   0.240   0.1183   1.0908   3.6939
 T2M  H103  H  HCH3  0   0.247   1.5197   0.4352   2.8566

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
 T2M  C1   N2    single  1.457  0.020  1.457
 T2M  C1   H11   single  0.970  0.020  1.090
 T2M  C1   H12   single  0.970  0.020  1.090
 T2M  C1   H13   single  0.970  0.020  1.090
 T2M  N2   N3    single  1.367  0.020  1.367
 T2M  N2   C11   single  1.324  0.020  1.324
 T2M  N3   C4    single  1.370  0.020  1.370
 T2M  N3   HN3   single  0.860  0.020  1.020
 T2M  C4   O5    double  1.209  0.020  1.209
 T2M  C4   O6    single  1.316  0.020  1.316
 T2M  O6   C7    single  1.459  0.020  1.459
 T2M  C7   C8    single  1.523  0.020  1.523
 T2M  C7   C9    single  1.522  0.020  1.522
 T2M  C7   C10   single  1.523  0.020  1.523
 T2M  C8   H81   single  0.970  0.020  1.090
 T2M  C8   H82   single  0.970  0.020  1.090
 T2M  C8   H83   single  0.970  0.020  1.090
 T2M  C9   H91   single  0.970  0.020  1.090
 T2M  C9   H92   single  0.970  0.020  1.090
 T2M  C9   H93   single  0.970  0.020  1.090
 T2M  C10  H101  single  0.970  0.020  1.090
 T2M  C10  H102  single  0.970  0.020  1.090
 T2M  C10  H103  single  0.970  0.020  1.090
 T2M  C11  N12   triple  1.157  0.020  1.157

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
 T2M  H13   C1   H12   109.24  3.000
 T2M  H13   C1   H11   109.73  3.000
 T2M  H12   C1   H11   108.46  3.000
 T2M  H13   C1   N2    111.77  3.000
 T2M  H12   C1   N2    108.87  3.000
 T2M  H11   C1   N2    108.71  3.000
 T2M  C11   N2   N3    116.36  3.000
 T2M  C11   N2   C1    120.40  3.000
 T2M  N3    N2   C1    119.17  3.000
 T2M  HN3   N3   C4    119.05  3.000
 T2M  HN3   N3   N2    116.97  3.000
 T2M  C4    N3   N2    123.48  3.000
 T2M  O6    C4   O5    127.88  3.000
 T2M  O6    C4   N3    110.61  3.000
 T2M  O5    C4   N3    121.50  3.000
 T2M  C7    O6   C4    123.08  3.000
 T2M  C10   C7   C9    112.20  3.000
 T2M  C10   C7   C8    110.02  3.000
 T2M  C9    C7   C8    110.16  3.000
 T2M  C10   C7   O6    110.84  3.000
 T2M  C9    C7   O6    110.45  3.000
 T2M  C8    C7   O6    102.77  3.000
 T2M  H83   C8   H82   108.51  3.000
 T2M  H83   C8   H81   108.01  3.000
 T2M  H82   C8   H81   107.90  3.000
 T2M  H83   C8   C7    111.39  3.000
 T2M  H82   C8   C7    111.28  3.000
 T2M  H81   C8   C7    109.63  3.000
 T2M  H93   C9   H92   107.65  3.000
 T2M  H93   C9   H91   107.70  3.000
 T2M  H92   C9   H91   108.75  3.000
 T2M  H93   C9   C7    108.99  3.000
 T2M  H92   C9   C7    112.60  3.000
 T2M  H91   C9   C7    110.99  3.000
 T2M  H103  C10  H102  107.76  3.000
 T2M  H103  C10  H101  108.72  3.000
 T2M  H102  C10  H101  107.47  3.000
 T2M  H103  C10  C7    112.77  3.000
 T2M  H102  C10  C7    108.88  3.000
 T2M  H101  C10  C7    111.06  3.000
 T2M  N12   C11  N2    180.00  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
 T2M  Var_01  C4    N3   N2  C1    78.03  30.0  2
 T2M  Var_02  O5    C4   N3  N2  -174.91  30.0  2
 T2M  Var_03  C8    C7   O6  C4   178.04  30.0  3
 T2M  Var_04  H11   C1   N2  N3    53.10  30.0  3
 T2M  Var_05  H81   C8   C7  O6   179.22  30.0  3
 T2M  Var_06  H91   C9   C7  O6   -53.64  30.0  3
 T2M  Var_07  H101  C10  C7  O6    48.79  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
 T2M  plan-1  N3  0.020
 T2M  plan-1  C4  0.020
 T2M  plan-1  O5  0.020
 T2M  plan-1  O6  0.020

