# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 13:59:32 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2-methylprop-2-en-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=C)CN
#
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
 IRS  IRS  2-methylprop-2-en-1-amine  ligand  14  5  .  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_IRS
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
 IRS  N1  N  NH2   0  -0.803  -1.7371  -0.4729  -0.4708
 IRS  C1  C  CH2   0  -0.356  -0.8854   0.1739   0.5240
 IRS  C2  C  C     0   0.160   0.5619   0.1642   0.1071
 IRS  C3  C  CH3   0  -0.726   1.1516  -1.1781  -0.2046
 IRS  C4  C  C2    0  -0.586   1.2777   1.2849   0.0483
 IRS  H1  H  HNH2  0   0.346  -1.6204  -1.4770  -0.4137
 IRS  H2  H  HCH2  0   0.233  -1.2179   1.2066   0.6427
 IRS  H3  H  HCH2  0   0.207  -0.9602  -0.2918   1.5187
 IRS  H4  H  HCH3  0   0.239   0.6651  -1.6267  -1.0738
 IRS  H5  H  HCH3  0   0.243   2.2180  -1.1128  -0.4171
 IRS  H6  H  HCH3  0   0.236   1.0121  -1.8733   0.6270
 IRS  H7  H  H     0   0.228   0.8412   2.2519   0.2684
 IRS  H8  H  H     0   0.228   2.3281   1.2752  -0.2174
 IRS  H9  H  HNH2  0   0.352  -2.7052  -0.3061  -0.2272

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
 IRS  N1  C1  single  1.461  0.020  1.461
 IRS  N1  H1  single  0.890  0.020  1.040
 IRS  C1  C2  single  1.506  0.020  1.506
 IRS  C1  H2  single  0.970  0.020  1.090
 IRS  C1  H3  single  0.970  0.020  1.090
 IRS  C2  C3  single  1.499  0.020  1.499
 IRS  C2  C4  double  1.331  0.020  1.331
 IRS  C3  H4  single  0.970  0.020  1.090
 IRS  C3  H5  single  0.970  0.020  1.090
 IRS  C3  H6  single  0.970  0.020  1.090
 IRS  C4  H7  single  0.930  0.020  1.080
 IRS  C4  H8  single  0.930  0.020  1.080
 IRS  N1  H9  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
 IRS  H9  N1  H1  105.08  3.000
 IRS  H9  N1  C1  108.71  3.000
 IRS  H1  N1  C1  109.48  3.000
 IRS  H3  C1  H2  106.34  3.000
 IRS  H3  C1  C2  108.22  3.000
 IRS  H2  C1  C2  109.20  3.000
 IRS  H3  C1  N1  112.86  3.000
 IRS  H2  C1  N1  108.38  3.000
 IRS  C2  C1  N1  111.65  3.000
 IRS  C4  C2  C3  122.23  3.000
 IRS  C4  C2  C1  121.57  3.000
 IRS  C3  C2  C1  116.19  3.000
 IRS  H6  C3  H5  108.15  3.000
 IRS  H6  C3  H4  106.70  3.000
 IRS  H5  C3  H4  107.78  3.000
 IRS  H6  C3  C2  111.18  3.000
 IRS  H5  C3  C2  111.84  3.000
 IRS  H4  C3  C2  110.97  3.000
 IRS  H8  C4  H7  116.64  3.000
 IRS  H8  C4  C2  121.64  3.000
 IRS  H7  C4  C2  121.72  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
 IRS  Var_01  C3  C2  C1  N1  -55.57  30.0  3
 IRS  Var_02  H7  C4  C2  C1   -1.89   0.0  2
 IRS  Var_03  H4  C3  C2  C1   64.33  30.0  3
 IRS  Var_04  H1  N1  C1  C2   75.15  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
 IRS  plan-1  C1  0.020
 IRS  plan-1  C2  0.020
 IRS  plan-1  C3  0.020
 IRS  plan-1  C4  0.020
 IRS  plan-1  H7  0.020
 IRS  plan-1  H8  0.020

