# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 20:40:09 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: N-methyl-1-(1-methyl-1H-imidazol-2-yl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1nccn1C
#
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
 4AS  4AS  N-methyl-1-(1-methyl-1H-imidazol-2-yl)methanamine  ligand  20  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4AS
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
 4AS  C4   C  CR15  0  -0.107   2.3014   0.1957   0.3090
 4AS  C5   C  CH3   0  -0.531   0.7339   2.1115  -0.0369
 4AS  N1   N  N     0  -0.458   0.9181  -1.4789  -0.2220
 4AS  N2   N  NR5   0  -0.429   1.0691   0.7044   0.0105
 4AS  C3   C  CR15  0  -0.227   2.1864  -1.1558   0.1612
 4AS  C2   C  CR5   0   0.429   0.2683  -0.3418  -0.3094
 4AS  C1   C  CH2   0  -0.370  -1.1717  -0.1987  -0.6707
 4AS  N    N  NH1   0  -0.590  -2.0235  -0.1759   0.5078
 4AS  C    C  CH3   0  -0.520  -3.4241  -0.0395   0.1609
 4AS  H1   H  HCR5  0   0.284   3.1284   0.8252   0.5933
 4AS  H2   H  HCH3  0   0.263   0.9692   2.5393  -1.0104
 4AS  H3   H  HCH3  0   0.258  -0.3247   2.2555   0.1604
 4AS  H4   H  HCH3  0   0.269   1.2938   2.6432   0.7276
 4AS  H5   H  HCR5  0   0.247   2.9472  -1.9056   0.3140
 4AS  H6   H  HCH2  0   0.221  -1.3129   0.6783  -1.3211
 4AS  H7   H  HCH2  0   0.258  -1.4452  -1.0679  -1.2723
 4AS  H8   H  HNH1  0   0.346  -1.7573   0.5961   1.1060
 4AS  H10  H  HCH3  0   0.197  -3.6476   0.8259  -0.4785
 4AS  H11  H  HCH3  0   0.225  -3.7630  -0.9325  -0.3677
 4AS  H12  H  HCH3  0   0.236  -4.0194   0.0508   1.0689

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
 4AS  C   N    single    1.449  0.020  1.449
 4AS  C3  C4   aromatic  1.364  0.020  1.364
 4AS  C3  N1   aromatic  1.364  0.020  1.364
 4AS  C4  N2   aromatic  1.366  0.020  1.366
 4AS  N1  C2   aromatic  1.313  0.020  1.313
 4AS  N   C1   single    1.454  0.020  1.454
 4AS  N2  C2   aromatic  1.356  0.020  1.356
 4AS  N2  C5   single    1.447  0.020  1.447
 4AS  C2  C1   single    1.492  0.020  1.492
 4AS  C4  H1   single    0.930  0.020  1.080
 4AS  C5  H2   single    0.970  0.020  1.090
 4AS  C5  H3   single    0.970  0.020  1.090
 4AS  C5  H4   single    0.970  0.020  1.090
 4AS  C3  H5   single    0.930  0.020  1.080
 4AS  C1  H6   single    0.970  0.020  1.090
 4AS  C1  H7   single    0.970  0.020  1.090
 4AS  N   H8   single    0.890  0.020  1.040
 4AS  C   H10  single    0.970  0.020  1.090
 4AS  C   H11  single    0.970  0.020  1.090
 4AS  C   H12  single    0.970  0.020  1.090

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
 4AS  H1   C4  C3   132.22  3.000
 4AS  H1   C4  N2   122.17  3.000
 4AS  C3   C4  N2   105.61  3.000
 4AS  H4   C5  H3   108.02  3.000
 4AS  H4   C5  H2   108.98  3.000
 4AS  H3   C5  H2   108.71  3.000
 4AS  H4   C5  N2   109.47  3.000
 4AS  H3   C5  N2   110.41  3.000
 4AS  H2   C5  N2   111.18  3.000
 4AS  C2   N1  C3   105.89  3.000
 4AS  C2   N2  C5   127.28  3.000
 4AS  C5   N2  C4   125.32  3.000
 4AS  C2   N2  C4   107.28  3.000
 4AS  H5   C3  N1   122.06  3.000
 4AS  H5   C3  C4   127.84  3.000
 4AS  N1   C3  C4   110.09  3.000
 4AS  C1   C2  N2   123.60  3.000
 4AS  C1   C2  N1   125.25  3.000
 4AS  N2   C2  N1   111.12  3.000
 4AS  H7   C1  H6   106.05  3.000
 4AS  H7   C1  N    108.20  3.000
 4AS  H6   C1  N    113.02  3.000
 4AS  H7   C1  C2   107.39  3.000
 4AS  H6   C1  C2   110.08  3.000
 4AS  N    C1  C2   111.76  3.000
 4AS  H8   N   C    108.89  3.000
 4AS  H8   N   C1   109.68  3.000
 4AS  C    N   C1   111.93  3.000
 4AS  H12  C   H11  107.56  3.000
 4AS  H12  C   H10  107.97  3.000
 4AS  H11  C   H10  107.42  3.000
 4AS  H12  C   N    109.65  3.000
 4AS  H11  C   N    109.81  3.000
 4AS  H10  C   N    114.20  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
 4AS  CONST_01  C2   N1  C3  C4     0.00   0.0  0
 4AS  CONST_02  N1   C2  N2  C4     0.00   0.0  0
 4AS  CONST_03  N2   C4  C3  N1     0.00   0.0  0
 4AS  CONST_04  C3   N1  C2  N2     0.00   0.0  0
 4AS  CONST_05  C2   N2  C4  C3     0.00   0.0  0
 4AS  CONST_06  C1   C2  N2  C4   180.00   0.0  0
 4AS  CONST_07  C3   C4  N2  C5   180.00   0.0  0
 4AS  CONST_08  N1   C2  N2  C5   180.00   0.0  0
 4AS  CONST_09  C1   C2  N1  C3   180.00   0.0  0
 4AS  CONST_10  H1   C4  C3  N1   180.00   0.0  0
 4AS  CONST_11  H5   C3  C4  N2   180.00   0.0  0
 4AS  Var_01    N    C1  C2  N1    92.69  30.0  2
 4AS  Var_02    H2   C5  N2  C4    85.31  30.0  2
 4AS  Var_03    C    N   C1  C2  -179.89  30.0  1
 4AS  Var_04    H10  C   N   C1   -54.35  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
 4AS  plan-1  C4  0.020
 4AS  plan-1  C5  0.020
 4AS  plan-1  N1  0.020
 4AS  plan-1  N2  0.020
 4AS  plan-1  C3  0.020
 4AS  plan-1  C2  0.020
 4AS  plan-1  C1  0.020
 4AS  plan-1  H1  0.020
 4AS  plan-1  H5  0.020

