# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 15 08:30:36 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: N~1~,N~1~,N~2~,N~2~-tetramethylhydrazine-1,2-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)NNC(=O)N(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
 LSY  LSY  N~1~,N~1~,N~2~,N~2~-tetramethylhydrazine-1,2-dicarboxamide  ligand  26  12  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LSY
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
 LSY  C01   C  CH3   0  -0.557  -3.0988   1.3539  -0.7528
 LSY  C03   C  CH3   0  -0.510  -3.5990  -0.1979   1.1227
 LSY  C04   C  C     0   0.724  -1.4945  -0.3586  -0.0289
 LSY  C08   C  C     0   0.716   1.4241   0.2393   0.0387
 LSY  C11   C  CH3   0  -0.520   3.6110   0.1998   1.0777
 LSY  C12   C  CH3   0  -0.553   3.1182  -1.3390  -0.7883
 LSY  N02   N  NT    0  -0.481  -2.7349   0.1861   0.0248
 LSY  N06   N  NH1   0  -0.539  -0.6735   0.1267  -1.0317
 LSY  N07   N  NH1   0  -0.535   0.6447  -0.2179  -1.0068
 LSY  N10   N  NT    0  -0.481   2.6383  -0.3526   0.1584
 LSY  O05   O  O     0  -0.529  -1.1218  -1.2591   0.7083
 LSY  O09   O  O     0  -0.530   1.0310   1.1422   0.7633
 LSY  H013  H  HCH3  0   0.265  -4.1668   1.5263  -0.6501
 LSY  H011  H  HCH3  0   0.245  -2.5821   2.2601  -0.4241
 LSY  H012  H  HCH3  0   0.252  -2.9067   1.2053  -1.8158
 LSY  H033  H  HCH3  0   0.231  -3.3658   0.3411   2.0450
 LSY  H031  H  HCH3  0   0.242  -4.6304   0.0188   0.8538
 LSY  H032  H  HCH3  0   0.249  -3.5207  -1.2633   1.3209
 LSY  H112  H  HCH3  0   0.233   4.3468   0.8226   0.5620
 LSY  H113  H  HCH3  0   0.256   3.1185   0.8036   1.8325
 LSY  H111  H  HCH3  0   0.242   4.1414  -0.6089   1.5796
 LSY  H121  H  HCH3  0   0.248   2.4455  -2.1950  -0.8638
 LSY  H123  H  HCH3  0   0.248   3.2748  -0.9243  -1.7873
 LSY  H122  H  HCH3  0   0.267   4.0728  -1.7236  -0.4386
 LSY  H1    H  HNH1  0   0.411  -0.8560   1.0255  -1.4478
 LSY  H071  H  HNH1  0   0.408   0.8564  -1.0890  -1.4650

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
 LSY  C11  N10   single  1.448  0.020  1.448
 LSY  C12  N10   single  1.449  0.020  1.449
 LSY  N10  C08   single  1.356  0.020  1.356
 LSY  C08  O09   double  1.223  0.020  1.223
 LSY  C08  N07   single  1.382  0.020  1.382
 LSY  N07  N06   single  1.363  0.020  1.363
 LSY  O05  C04   double  1.222  0.020  1.222
 LSY  C04  N06   single  1.384  0.020  1.384
 LSY  C04  N02   single  1.356  0.020  1.356
 LSY  C03  N02   single  1.449  0.020  1.449
 LSY  N02  C01   single  1.449  0.020  1.449
 LSY  C01  H013  single  0.970  0.020  1.090
 LSY  C01  H011  single  0.970  0.020  1.090
 LSY  C01  H012  single  0.970  0.020  1.090
 LSY  C03  H033  single  0.970  0.020  1.090
 LSY  C03  H031  single  0.970  0.020  1.090
 LSY  C03  H032  single  0.970  0.020  1.090
 LSY  C11  H112  single  0.970  0.020  1.090
 LSY  C11  H113  single  0.970  0.020  1.090
 LSY  C11  H111  single  0.970  0.020  1.090
 LSY  C12  H121  single  0.970  0.020  1.090
 LSY  C12  H123  single  0.970  0.020  1.090
 LSY  C12  H122  single  0.970  0.020  1.090
 LSY  N06  H1    single  0.890  0.020  1.040
 LSY  N07  H071  single  0.890  0.020  1.040

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
 LSY  H012  C01  H011  108.82  3.000
 LSY  H012  C01  H013  106.67  3.000
 LSY  H011  C01  H013  107.72  3.000
 LSY  H012  C01  N02   111.65  3.000
 LSY  H011  C01  N02   112.81  3.000
 LSY  H013  C01  N02   108.91  3.000
 LSY  H032  C03  H031  107.99  3.000
 LSY  H032  C03  H033  108.31  3.000
 LSY  H031  C03  H033  108.22  3.000
 LSY  H032  C03  N02   110.80  3.000
 LSY  H031  C03  N02   108.99  3.000
 LSY  H033  C03  N02   112.41  3.000
 LSY  O05   C04  N06   120.97  3.000
 LSY  N06   C04  N02   115.50  3.000
 LSY  O05   C04  N02   123.45  3.000
 LSY  O09   C08  N10   123.91  3.000
 LSY  O09   C08  N07   120.75  3.000
 LSY  N10   C08  N07   115.30  3.000
 LSY  H111  C11  H113  108.28  3.000
 LSY  H111  C11  H112  108.20  3.000
 LSY  H113  C11  H112  108.46  3.000
 LSY  H111  C11  N10   109.65  3.000
 LSY  H113  C11  N10   110.43  3.000
 LSY  H112  C11  N10   111.72  3.000
 LSY  H122  C12  H123  107.61  3.000
 LSY  H122  C12  H121  106.63  3.000
 LSY  H123  C12  H121  108.83  3.000
 LSY  H122  C12  N10   108.75  3.000
 LSY  H123  C12  N10   112.73  3.000
 LSY  H121  C12  N10   112.02  3.000
 LSY  C04   N02  C03   117.98  3.000
 LSY  C03   N02  C01   118.05  3.000
 LSY  C04   N02  C01   122.16  3.000
 LSY  H1    N06  N07   114.11  3.000
 LSY  H1    N06  C04   120.32  3.000
 LSY  N07   N06  C04   118.16  3.000
 LSY  H071  N07  N06   114.45  3.000
 LSY  H071  N07  C08   120.79  3.000
 LSY  N06   N07  C08   118.41  3.000
 LSY  C12   N10  C11   116.87  3.000
 LSY  C12   N10  C08   122.41  3.000
 LSY  C11   N10  C08   119.41  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
 LSY  CONST_01  O05   C04  N02  C01  180.00   0.0  0
 LSY  CONST_02  O05   C04  N02  C03    0.00   0.0  0
 LSY  CONST_03  O09   C08  N10  C11    0.00   0.0  0
 LSY  CONST_04  O09   C08  N10  C12  180.00   0.0  0
 LSY  CONST_05  O09   C08  N07  N06    0.00   0.0  0
 LSY  CONST_06  O05   C04  N06  N07    0.00   0.0  0
 LSY  CONST_07  N06   C04  N02  C01    0.00   0.0  0
 LSY  CONST_08  N06   C04  N02  C03  180.00   0.0  0
 LSY  CONST_09  N07   C08  N10  C11  180.00   0.0  0
 LSY  CONST_10  N07   C08  N10  C12    0.00   0.0  0
 LSY  CONST_11  N07   N06  C04  N02  180.00   0.0  0
 LSY  CONST_12  N10   C08  N07  N06  180.00   0.0  0
 LSY  CONST_14  H071  N07  C08  O09  180.00   0.0  0
 LSY  Var_01    C08   N07  N06  C04  -65.46  30.0  2
 LSY  Var_02    H033  C03  N02  C01  -85.05  30.0  3
 LSY  Var_03    H013  C01  N02  C03  -23.10  30.0  3
 LSY  Var_04    H112  C11  N10  C08  -99.29  30.0  3
 LSY  Var_05    H121  C12  N10  C08  -57.84  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
 LSY  plan-1  C01   0.020
 LSY  plan-1  C03   0.020
 LSY  plan-1  C04   0.020
 LSY  plan-1  N02   0.020
 LSY  plan-1  N06   0.020
 LSY  plan-1  N07   0.020
 LSY  plan-1  O05   0.020
 LSY  plan-1  H1    0.020
 LSY  plan-2  C08   0.020
 LSY  plan-2  C11   0.020
 LSY  plan-2  C12   0.020
 LSY  plan-2  N06   0.020
 LSY  plan-2  N07   0.020
 LSY  plan-2  N10   0.020
 LSY  plan-2  O09   0.020
 LSY  plan-2  H071  0.020

