# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:04:03 2021
#   Inital geometry file: a 66 line input string
#   Ligand name: 2-(1H-imidazol-1-yl)ethyl dimethylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)OCCn1ccnc1
#
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
 WK4  WK4  '2-(1H-imidazol-1-yl)ethyl dimethylcarbamate'  ligand  26  13  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WK4
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
 WK4  C10  C  CR15  0  -0.107  -32.5555   -7.6131  -20.9655
 WK4  N12  N  N     0  -0.455  -31.7205   -5.8433  -19.8730
 WK4  C13  C  CR15  0   0.099  -31.0449   -6.9164  -19.5527
 WK4  C01  C  CH3   0  -0.525  -26.0589   -7.2503  -20.3136
 WK4  C03  C  CH3   0  -0.513  -27.7254   -6.4337  -21.9572
 WK4  C04  C  C     0   0.758  -28.0211   -8.5775  -20.8145
 WK4  C07  C  CH2   0  -0.191  -30.0775   -9.6195  -21.3563
 WK4  C11  C  CR15  0  -0.217  -32.6696   -6.2681  -20.7594
 WK4  N02  N  NT    0  -0.477  -27.2906   -7.4720  -21.0400
 WK4  N09  N  NR5   0  -0.386  -31.5155   -8.0172  -20.1763
 WK4  O05  O  O     0  -0.527  -27.7453   -9.4648  -20.0283
 WK4  O06  O  O2    0  -0.478  -29.1209   -8.5952  -21.5836
 WK4  H1   H  HCR5  0   0.290  -33.1129   -8.2989  -21.5820
 WK4  H2   H  HCR5  0   0.278  -30.2160   -6.9626  -18.8619
 WK4  H3   H  HCH3  0   0.258  -25.8515   -8.0866  -19.6545
 WK4  H4   H  HCH3  0   0.242  -25.2214   -7.1394  -21.0039
 WK4  H5   H  HCH3  0   0.242  -26.1268   -6.3445  -19.7087
 WK4  H6   H  HCH3  0   0.250  -26.9696   -5.6527  -21.9714
 WK4  H7   H  HCH3  0   0.246  -27.8362   -6.8046  -22.9758
 WK4  H8   H  HCH3  0   0.243  -28.6679   -5.9802  -21.6468
 WK4  H9   H  HCH2  0   0.261  -30.6993   -9.6301  -22.2510
 WK4  H10  H  HCH2  0   0.255  -29.6100  -10.6005  -21.2594
 WK4  H11  H  HCH2  0   0.286  -31.7147  -10.0862  -20.0682
 WK4  H12  H  HCH2  0   0.280  -30.3345   -9.4104  -19.2171
 WK4  H13  H  HCR5  0   0.250  -33.3883   -5.5914  -21.1957
 WK4  C08  C  CH2   0  -0.362  -30.9259   -9.3361  -20.1288

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
 WK4  C03  N02  single    1.452  0.020  1.452
 WK4  O06  C07  single    1.420  0.020  1.420
 WK4  O06  C04  single    1.342  0.020  1.342
 WK4  C07  C08  single    1.519  0.020  1.519
 WK4  N02  C04  single    1.344  0.020  1.344
 WK4  N02  C01  single    1.447  0.020  1.447
 WK4  C10  C11  aromatic  1.365  0.020  1.365
 WK4  C10  N09  aromatic  1.367  0.020  1.367
 WK4  C04  O05  double    1.217  0.020  1.217
 WK4  C11  N12  aromatic  1.366  0.020  1.366
 WK4  N09  C08  single    1.445  0.020  1.445
 WK4  N09  C13  aromatic  1.350  0.020  1.350
 WK4  N12  C13  aromatic  1.308  0.020  1.308
 WK4  C10  H1   single    0.930  0.020  1.080
 WK4  C13  H2   single    0.930  0.020  1.080
 WK4  C01  H3   single    0.970  0.020  1.090
 WK4  C01  H4   single    0.970  0.020  1.090
 WK4  C01  H5   single    0.970  0.020  1.090
 WK4  C03  H6   single    0.970  0.020  1.090
 WK4  C03  H7   single    0.970  0.020  1.090
 WK4  C03  H8   single    0.970  0.020  1.090
 WK4  C07  H9   single    0.970  0.020  1.090
 WK4  C07  H10  single    0.970  0.020  1.090
 WK4  C08  H11  single    0.970  0.020  1.090
 WK4  C08  H12  single    0.970  0.020  1.090
 WK4  C11  H13  single    0.930  0.020  1.080

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
 WK4  H1   C10  N09  122.40  3.000
 WK4  H1   C10  C11  132.08  3.000
 WK4  N09  C10  C11  105.52  3.000
 WK4  C11  N12  C13  105.22  3.000
 WK4  H2   C13  N09  121.88  3.000
 WK4  H2   C13  N12  126.03  3.000
 WK4  N09  C13  N12  112.08  3.000
 WK4  H5   C01  H4   108.31  3.000
 WK4  H5   C01  H3   108.36  3.000
 WK4  H4   C01  H3   108.42  3.000
 WK4  H5   C01  N02  110.64  3.000
 WK4  H4   C01  N02  110.57  3.000
 WK4  H3   C01  N02  110.46  3.000
 WK4  H8   C03  H7   108.64  3.000
 WK4  H8   C03  H6   107.80  3.000
 WK4  H7   C03  H6   107.64  3.000
 WK4  H8   C03  N02  112.10  3.000
 WK4  H7   C03  N02  112.18  3.000
 WK4  H6   C03  N02  108.29  3.000
 WK4  O06  C04  O05  123.10  3.000
 WK4  O05  C04  N02  125.78  3.000
 WK4  O06  C04  N02  111.11  3.000
 WK4  H10  C07  H9   107.98  3.000
 WK4  H10  C07  O06  111.98  3.000
 WK4  H9   C07  O06  105.07  3.000
 WK4  H10  C07  C08  109.60  3.000
 WK4  H9   C07  C08  110.28  3.000
 WK4  O06  C07  C08  111.78  3.000
 WK4  H13  C11  N12  122.00  3.000
 WK4  H13  C11  C10  127.75  3.000
 WK4  N12  C11  C10  110.25  3.000
 WK4  C04  N02  C03  122.09  3.000
 WK4  C04  N02  C01  120.30  3.000
 WK4  C03  N02  C01  117.54  3.000
 WK4  C08  N09  C13  125.92  3.000
 WK4  C13  N09  C10  106.91  3.000
 WK4  C08  N09  C10  126.81  3.000
 WK4  C07  O06  C04  118.03  3.000
 WK4  H12  C08  H11  107.42  3.000
 WK4  H12  C08  N09  108.13  3.000
 WK4  H11  C08  N09  109.54  3.000
 WK4  H12  C08  C07  111.13  3.000
 WK4  H11  C08  C07  108.71  3.000
 WK4  N09  C08  C07  111.81  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
 WK4  CONST_01  C13  N12  C11  C10     0.00   0.0  0
 WK4  CONST_02  N12  C13  N09  C10     0.00   0.0  0
 WK4  CONST_03  N09  C10  C11  N12     0.00   0.0  0
 WK4  CONST_04  C11  C10  N09  C13     0.00   0.0  0
 WK4  CONST_05  N09  C13  N12  C11     0.00   0.0  0
 WK4  CONST_06  C08  N09  C13  N12   180.00   0.0  0
 WK4  CONST_07  C11  C10  N09  C08   180.00   0.0  0
 WK4  CONST_08  H2   C13  N09  C10   180.00   0.0  0
 WK4  CONST_09  H1   C10  C11  N12   180.00   0.0  0
 WK4  CONST_10  H13  C11  N12  C13   180.00   0.0  0
 WK4  Var_01    C07  C08  N09  C10    73.66  30.0  2
 WK4  Var_02    O06  C07  C08  N09    52.35  30.0  1
 WK4  Var_03    O06  C04  N02  C01   179.97  30.0  2
 WK4  Var_04    C08  C07  O06  C04    77.15  30.0  3
 WK4  Var_05    N02  C04  O06  C07  -172.89  30.0  3
 WK4  Var_06    H6   C03  N02  C01     3.21  30.0  3
 WK4  Var_07    H3   C01  N02  C03   179.18  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
 WK4  plan-1  C10  0.020
 WK4  plan-1  N12  0.020
 WK4  plan-1  C13  0.020
 WK4  plan-1  C11  0.020
 WK4  plan-1  N09  0.020
 WK4  plan-1  H1   0.020
 WK4  plan-1  H2   0.020
 WK4  plan-1  H13  0.020
 WK4  plan-1  C08  0.020
 WK4  plan-2  C04  0.020
 WK4  plan-2  N02  0.020
 WK4  plan-2  O05  0.020
 WK4  plan-2  O06  0.020

