# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 14:22:38 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (1Z)-N,N-diethylethanimidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)C(C)=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
 47R  47R  (1Z)-N,N-diethylethanimidamide  ligand  22  8  .  2022-07-23  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_47R
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
 47R  C4   C  C     0   0.401  -0.2733   1.1611   0.0893
 47R  C5   C  CH3   0  -0.774  -1.6291   1.5193   0.6477
 47R  N1   N  N     0  -0.688   0.5785   2.0361  -0.3075
 47R  N    N  NT    0  -0.425   0.0354  -0.1623   0.0251
 47R  C2   C  CH2   0  -0.299   1.3169  -0.5755  -0.5130
 47R  C3   C  CH3   0  -0.655   2.4267  -0.5840   0.5288
 47R  C1   C  CH2   0  -0.323  -0.8289  -1.2180   0.5165
 47R  C    C  CH3   0  -0.651  -1.6479  -1.8865  -0.5784
 47R  H1   H  HCH3  0   0.253  -2.4370   0.9620   0.1737
 47R  H2   H  HCH3  0   0.262  -1.6811   1.3193   1.7191
 47R  H3   H  HCH3  0   0.261  -1.8212   2.5799   0.5015
 47R  H4   H  H     0   0.317   0.1829   2.9630  -0.2130
 47R  H5   H  HCH2  0   0.234   1.1978  -1.5762  -0.9354
 47R  H6   H  HCH2  0   0.239   1.5863   0.0816  -1.3394
 47R  H7   H  HCH3  0   0.227   2.5895   0.4158   0.9292
 47R  H8   H  HCH3  0   0.219   2.1855  -1.2506   1.3582
 47R  H9   H  HCH3  0   0.224   3.3628  -0.9294   0.0881
 47R  H10  H  HCH2  0   0.245  -0.2024  -1.9649   1.0115
 47R  H11  H  HCH2  0   0.255  -1.4871  -0.8335   1.2935
 47R  H12  H  HCH3  0   0.225  -2.3191  -1.1762  -1.0628
 47R  H13  H  HCH3  0   0.227  -1.0050  -2.3177  -1.3471
 47R  H14  H  HCH3  0   0.228  -2.2536  -2.6923  -0.1621

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
 47R  C3  C2   single  1.522  0.020  1.522
 47R  C1  N    single  1.450  0.020  1.450
 47R  C1  C    single  1.522  0.020  1.522
 47R  C2  N    single  1.450  0.020  1.450
 47R  N   C4   single  1.360  0.020  1.360
 47R  C4  C5   single  1.509  0.020  1.509
 47R  C4  N1   double  1.284  0.020  1.284
 47R  C5  H1   single  0.970  0.020  1.090
 47R  C5  H2   single  0.970  0.020  1.090
 47R  C5  H3   single  0.970  0.020  1.090
 47R  N1  H4   single  0.890  0.020  1.040
 47R  C2  H5   single  0.970  0.020  1.090
 47R  C2  H6   single  0.970  0.020  1.090
 47R  C3  H7   single  0.970  0.020  1.090
 47R  C3  H8   single  0.970  0.020  1.090
 47R  C3  H9   single  0.970  0.020  1.090
 47R  C1  H10  single  0.970  0.020  1.090
 47R  C1  H11  single  0.970  0.020  1.090
 47R  C   H12  single  0.970  0.020  1.090
 47R  C   H13  single  0.970  0.020  1.090
 47R  C   H14  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
 47R  N    C4  N1   119.85  3.000
 47R  N1   C4  C5   123.26  3.000
 47R  N    C4  C5   116.88  3.000
 47R  H3   C5  H2   107.59  3.000
 47R  H3   C5  H1   108.01  3.000
 47R  H2   C5  H1   107.33  3.000
 47R  H3   C5  C4   109.90  3.000
 47R  H2   C5  C4   111.26  3.000
 47R  H1   C5  C4   112.56  3.000
 47R  H4   N1  C4   109.62  3.000
 47R  C1   N   C2   116.42  3.000
 47R  C2   N   C4   119.69  3.000
 47R  C1   N   C4   123.85  3.000
 47R  H6   C2  H5   106.62  3.000
 47R  H6   C2  C3   110.01  3.000
 47R  H5   C2  C3   109.81  3.000
 47R  H6   C2  N    109.15  3.000
 47R  H5   C2  N    107.95  3.000
 47R  C3   C2  N    113.07  3.000
 47R  H9   C3  H8   107.66  3.000
 47R  H9   C3  H7   108.11  3.000
 47R  H8   C3  H7   108.33  3.000
 47R  H9   C3  C2   110.54  3.000
 47R  H8   C3  C2   111.25  3.000
 47R  H7   C3  C2   110.82  3.000
 47R  H11  C1  H10  105.35  3.000
 47R  H11  C1  C    110.07  3.000
 47R  H10  C1  C    109.51  3.000
 47R  H11  C1  N    110.19  3.000
 47R  H10  C1  N    108.02  3.000
 47R  C    C1  N    113.37  3.000
 47R  H14  C   H13  107.71  3.000
 47R  H14  C   H12  107.99  3.000
 47R  H13  C   H12  107.89  3.000
 47R  H14  C   C1   110.41  3.000
 47R  H13  C   C1   111.31  3.000
 47R  H12  C   C1   111.39  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
 47R  CONST_01  C1   N   C4  C5    0.00   0.0  0
 47R  CONST_02  C2   N   C4  C5  180.00   0.0  0
 47R  CONST_03  C1   N   C4  N1  180.00   0.0  0
 47R  CONST_04  C2   N   C4  N1    0.00   0.0  0
 47R  CONST_05  H4   N1  C4  C5    0.00   0.0  0
 47R  Var_01    C    C1  N   C4   98.91  30.0  2
 47R  Var_02    C3   C2  N   C4   86.02  30.0  2
 47R  Var_03    H1   C5  C4  N1  129.91  30.0  3
 47R  Var_04    H12  C   C1  N   -61.91  30.0  3
 47R  Var_05    H7   C3  C2  N   -61.89  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
 47R  plan-1  C4  0.020
 47R  plan-1  C5  0.020
 47R  plan-1  N1  0.020
 47R  plan-1  N   0.020
 47R  plan-1  C2  0.020
 47R  plan-1  C1  0.020
 47R  plan-1  H4  0.020

