# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 09:54:25 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 1-methylethyl imidothiocarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)SC(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
 IPU  IPU  '1-methylethyl imidothiocarbamate'  ligand  17  7  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IPU
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
 IPU  C1    C  CH3   0  -0.649  -0.5570   0.3107   2.5977
 IPU  C2    C  CH1   0  -0.356   0.3134   0.1957   1.3542
 IPU  C3    C  CH3   0  -0.632   1.4448  -0.8018   1.5297
 IPU  C     C  C     0   0.281   0.1533   0.1829  -1.4567
 IPU  S     S  S2    0  -0.011  -0.7851  -0.2840  -0.0234
 IPU  N1    N  N     0  -0.642   1.2412   0.8288  -1.3421
 IPU  N2    N  NH2   0  -0.806  -0.4284  -0.2734  -2.6032
 IPU  H11   H  HCH3  0   0.231  -1.0157  -0.6450   2.8571
 IPU  H12   H  HCH3  0   0.245   0.0577   0.6207   3.4436
 IPU  H13   H  HCH3  0   0.243  -1.3490   1.0481   2.4703
 IPU  H2    H  HCH1  0   0.277   0.7188   1.1735   1.0924
 IPU  H31   H  HCH3  0   0.223   1.0607  -1.7929   1.7750
 IPU  H32   H  HCH3  0   0.243   2.0457  -0.8754   0.6254
 IPU  H33   H  HCH3  0   0.231   2.1002  -0.4834   2.3432
 IPU  HN1   H  H     0   0.330   1.6561   1.0126  -2.2517
 IPU  HN21  H  HNH2  0   0.396  -0.1523   0.1728  -3.4641
 IPU  HN22  H  HNH2  0   0.397  -1.3971  -0.5494  -2.5847

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
 IPU  C1  C2    single  1.522  0.020  1.522
 IPU  C1  H11   single  0.970  0.020  1.090
 IPU  C1  H12   single  0.970  0.020  1.090
 IPU  C1  H13   single  0.970  0.020  1.090
 IPU  C2  C3    single  1.519  0.020  1.519
 IPU  C2  S     single  1.826  0.020  1.826
 IPU  C2  H2    single  0.970  0.020  1.090
 IPU  C3  H31   single  0.970  0.020  1.090
 IPU  C3  H32   single  0.970  0.020  1.090
 IPU  C3  H33   single  0.970  0.020  1.090
 IPU  C   S     single  1.776  0.020  1.776
 IPU  C   N1    double  1.270  0.020  1.270
 IPU  C   N2    single  1.364  0.020  1.364
 IPU  N1  HN1   single  0.890  0.020  1.040
 IPU  N2  HN21  single  0.890  0.020  1.040
 IPU  N2  HN22  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
 IPU  H13   C1  H12   107.94  3.000
 IPU  H13   C1  H11   108.36  3.000
 IPU  H12   C1  H11   107.55  3.000
 IPU  H13   C1  C2    111.79  3.000
 IPU  H12   C1  C2    109.44  3.000
 IPU  H11   C1  C2    111.61  3.000
 IPU  H2    C2  S     106.14  3.000
 IPU  H2    C2  C3    109.87  3.000
 IPU  S     C2  C3    111.27  3.000
 IPU  H2    C2  C1    109.94  3.000
 IPU  S     C2  C1    106.99  3.000
 IPU  C3    C2  C1    112.41  3.000
 IPU  H33   C3  H32   107.90  3.000
 IPU  H33   C3  H31   107.98  3.000
 IPU  H32   C3  H31   108.65  3.000
 IPU  H33   C3  C2    109.98  3.000
 IPU  H32   C3  C2    111.09  3.000
 IPU  H31   C3  C2    111.13  3.000
 IPU  N2    C   N1    127.67  3.000
 IPU  N2    C   S     111.41  3.000
 IPU  N1    C   S     120.89  3.000
 IPU  C     S   C2    102.83  3.000
 IPU  HN1   N1  C     111.14  3.000
 IPU  HN22  N2  HN21  113.59  3.000
 IPU  HN22  N2  C     119.10  3.000
 IPU  HN21  N2  C     116.92  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
 IPU  CONST_01  HN1  N1  C   S   180.00   0.0  0
 IPU  Var_01    N1   C   S   C2   -6.86  30.0  2
 IPU  Var_02    H31  C3  C2  C1   58.25  30.0  3
 IPU  Var_03    H11  C1  C2  C3  -59.98  30.0  3
 IPU  Var_04    H2   C2  S   C    42.75  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
 IPU  plan-1  C     0.020
 IPU  plan-1  S     0.020
 IPU  plan-1  N1    0.020
 IPU  plan-1  N2    0.020
 IPU  plan-1  HN1   0.020
 IPU  plan-1  HN21  0.020
 IPU  plan-1  HN22  0.020

