# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 15:13:12 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: ethyl imidoselenocarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[Se]C(N)=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
 ISU  ISU  'ethyl imidoselenocarbamate'  ligand  14  6  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ISU
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
 ISU  C1    C   CH3   0  -0.673   0.4863   0.0070   2.8536
 ISU  C2    C   CH2   0  -0.559   1.0024  -0.0056   1.4248
 ISU  SE    SE  SE    0   0.061  -0.4969   0.1794   0.1790
 ISU  C3    C   C     0   0.233   0.4908   0.1071  -1.4665
 ISU  N1    N   NH2   0  -0.806  -0.3222   0.1110  -2.5603
 ISU  N2    N   N     0  -0.639   1.7585   0.1269  -1.4324
 ISU  HC11  H   HCH3  0   0.251   1.3278  -0.1065   3.5377
 ISU  HC12  H   HCH3  0   0.237  -0.0130   0.9439   3.1019
 ISU  HC13  H   HCH3  0   0.236  -0.2075  -0.8110   3.0495
 ISU  HC21  H   HCH2  0   0.268   1.6957   0.8155   1.2475
 ISU  HC22  H   HCH2  0   0.267   1.5191  -0.9379   1.1993
 ISU  HN11  H   HNH2  0   0.395   0.1134  -0.0778  -3.4509
 ISU  HN12  H   HNH2  0   0.400  -1.2554  -0.2617  -2.4856
 ISU  HN2   H   H     0   0.329   2.1508   0.0694  -2.3697

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
 ISU  C1  C2    single  1.519  0.020  1.519
 ISU  C1  HC11  single  0.970  0.020  1.090
 ISU  C1  HC12  single  0.970  0.020  1.090
 ISU  C1  HC13  single  0.970  0.020  1.090
 ISU  C2  SE    single  1.958  0.020  1.958
 ISU  C2  HC21  single  0.970  0.020  1.090
 ISU  C2  HC22  single  0.970  0.020  1.090
 ISU  SE  C3    single  1.921  0.020  1.921
 ISU  C3  N1    single  1.363  0.020  1.363
 ISU  C3  N2    double  1.268  0.020  1.268
 ISU  N1  HN11  single  0.890  0.020  1.040
 ISU  N1  HN12  single  0.890  0.020  1.040
 ISU  N2  HN2   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
 ISU  HC13  C1  HC12  108.20  3.000
 ISU  HC13  C1  HC11  107.47  3.000
 ISU  HC12  C1  HC11  107.46  3.000
 ISU  HC13  C1  C2    112.27  3.000
 ISU  HC12  C1  C2    112.14  3.000
 ISU  HC11  C1  C2    109.08  3.000
 ISU  HC22  C2  HC21  108.03  3.000
 ISU  HC22  C2  SE    108.19  3.000
 ISU  HC21  C2  SE    108.21  3.000
 ISU  HC22  C2  C1    111.28  3.000
 ISU  HC21  C2  C1    111.30  3.000
 ISU  SE    C2  C1    109.72  3.000
 ISU  C3    SE  C2     98.50  3.000
 ISU  N2    C3  N1    128.16  3.000
 ISU  N2    C3  SE    119.37  3.000
 ISU  N1    C3  SE    112.38  3.000
 ISU  HN12  N1  HN11  113.32  3.000
 ISU  HN12  N1  C3    119.47  3.000
 ISU  HN11  N1  C3    116.76  3.000
 ISU  HN2   N2  C3    111.08  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
 ISU  CONST_01  HN11  N1  C3  SE  180.00   0.0  0
 ISU  CONST_03  HN2   N2  C3  SE  180.00   0.0  0
 ISU  Var_01    N1    C3  SE  C2  175.26  30.0  3
 ISU  Var_02    HC11  C1  C2  SE  179.44  30.0  3
 ISU  Var_03    HC21  C2  SE  C3   58.94  30.0  1

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
 ISU  plan-1  SE    0.020
 ISU  plan-1  C3    0.020
 ISU  plan-1  N1    0.020
 ISU  plan-1  N2    0.020
 ISU  plan-1  HN11  0.020
 ISU  plan-1  HN12  0.020
 ISU  plan-1  HN2   0.020

