# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 08:30:45 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: ~{N}-propyl-~{N}-[2-[2,4,6-tris(chloranyl)phenoxy]ethyl]imidazole-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n2ccnc2
#
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
 5LU  5LU  ~{N}-propyl-~{N}-[2-[2,4,6-tris(chloranyl)phenoxy]ethyl]imidazole-1-carboxamide  ligand  39  23  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5LU
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
 5LU  C11  C   CH2   0  -0.332  -2.8471  -0.6036  -1.3108
 5LU  C14  C   CH2   0  -0.438  -4.0342  -1.3896  -1.8530
 5LU  N1   N   NR5   0  -0.522  -3.2821   0.7585   1.1492
 5LU  C2   C   CR15  0  -0.114  -4.5689   0.9620   0.7028
 5LU  C3   C   CR15  0  -0.201  -4.8749   2.2379   1.0588
 5LU  N4   N   N     0  -0.441  -3.8183   2.8222   1.7068
 5LU  C5   C   CR15  0   0.108  -2.8916   1.9120   1.7597
 5LU  C8   C   C     0   0.723  -2.4790  -0.4215   1.1514
 5LU  O9   O   O     0  -0.464  -1.9387  -0.7404   2.1883
 5LU  N10  N   NT    0  -0.455  -2.3808  -1.0817  -0.0133
 5LU  C17  C   CH3   0  -0.667  -4.4987  -0.8344  -3.1912
 5LU  C21  C   CH2   0  -0.358  -1.5580  -2.2821  -0.0451
 5LU  C24  C   CH2   0  -0.174  -0.1301  -2.0121  -0.4685
 5LU  O27  O   O2    0  -0.460   0.4995  -1.1909   0.5176
 5LU  C28  C   CR6   0  -0.061   3.9019   0.8395  -0.6273
 5LU  C29  C   CR16  0  -0.177   2.6676   1.4507  -0.7710
 5LU  C30  C   CR6   0  -0.145   1.5353   0.7469  -0.3973
 5LU  C31  C   CR6   0   0.507   1.6076  -0.5438   0.1233
 5LU  C32  C   CR6   0  -0.147   2.8703  -1.1188   0.2479
 5LU  C33  C   CR16  0  -0.175   4.0223  -0.4413  -0.1145
 5LU  CL2  CL  CL    0  -0.066  -0.0105   1.4925  -0.5507
 5LU  CL3  CL  CL    0  -0.073   2.9891  -2.7068   0.9032
 5LU  H1   H   HCH2  0   0.268  -2.0146  -0.6763  -2.0151
 5LU  H2   H   HCH2  0   0.269  -3.0845   0.4568  -1.2534
 5LU  H3   H   HCH2  0   0.237  -3.7589  -2.4403  -1.9716
 5LU  H4   H   HCH2  0   0.234  -4.8546  -1.3726  -1.1325
 5LU  H5   H   HCR5  0   0.309  -5.1540   0.1995   0.2191
 5LU  H6   H   HCR5  0   0.264  -5.8022   2.7623   0.8880
 5LU  H7   H   HCR5  0   0.293  -1.9146   2.0237   2.2039
 5LU  H8   H   HCH3  0   0.239  -5.3342  -1.4132  -3.5834
 5LU  H9   H   HCH3  0   0.225  -4.8271   0.2024  -3.1012
 5LU  H10  H   HCH3  0   0.227  -3.6983  -0.8658  -3.9320
 5LU  H11  H   HCH2  0   0.282  -1.5836  -2.7789   0.9228
 5LU  H12  H   HCH2  0   0.276  -1.9878  -2.9788  -0.7659
 5LU  H13  H   HCH2  0   0.251   0.3970  -2.9655  -0.5640
 5LU  H14  H   HCH2  0   0.238  -0.1024  -1.5210  -1.4456
 5LU  H15  H   HCR6  0   0.310   2.5847   2.4523  -1.1686
 5LU  H16  H   HCR6  0   0.310   4.9905  -0.9074   0.0001
 5LU  CL1  CL  CL    0  -0.100   5.3265   1.7005  -1.0856

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
 5LU  C14  C17  single    1.521  0.020  1.521
 5LU  C14  C11  single    1.523  0.020  1.523
 5LU  C11  N10  single    1.459  0.020  1.459
 5LU  CL2  C30  single    1.723  0.020  1.723
 5LU  O9   C8   double    1.212  0.020  1.212
 5LU  N10  C8   single    1.342  0.020  1.342
 5LU  N10  C21  single    1.456  0.020  1.456
 5LU  C8   N1   single    1.427  0.020  1.427
 5LU  C21  C24  single    1.514  0.020  1.514
 5LU  C30  C29  aromatic  1.385  0.020  1.385
 5LU  C30  C31  aromatic  1.394  0.020  1.394
 5LU  C24  O27  single    1.429  0.020  1.429
 5LU  O27  C31  single    1.342  0.020  1.342
 5LU  C29  C28  aromatic  1.385  0.020  1.385
 5LU  N1   C5   aromatic  1.362  0.020  1.362
 5LU  N1   C2   aromatic  1.377  0.020  1.377
 5LU  C31  C32  aromatic  1.393  0.020  1.393
 5LU  C5   N4   aromatic  1.300  0.020  1.300
 5LU  C2   C3   aromatic  1.360  0.020  1.360
 5LU  C28  CL1  single    1.727  0.020  1.727
 5LU  C28  C33  aromatic  1.385  0.020  1.385
 5LU  N4   C3   aromatic  1.370  0.020  1.370
 5LU  C32  C33  aromatic  1.385  0.020  1.385
 5LU  C32  CL3  single    1.722  0.020  1.722
 5LU  C11  H1   single    0.970  0.020  1.090
 5LU  C11  H2   single    0.970  0.020  1.090
 5LU  C14  H3   single    0.970  0.020  1.090
 5LU  C14  H4   single    0.970  0.020  1.090
 5LU  C2   H5   single    0.930  0.020  1.080
 5LU  C3   H6   single    0.930  0.020  1.080
 5LU  C5   H7   single    0.930  0.020  1.080
 5LU  C17  H8   single    0.970  0.020  1.090
 5LU  C17  H9   single    0.970  0.020  1.090
 5LU  C17  H10  single    0.970  0.020  1.090
 5LU  C21  H11  single    0.970  0.020  1.090
 5LU  C21  H12  single    0.970  0.020  1.090
 5LU  C24  H13  single    0.970  0.020  1.090
 5LU  C24  H14  single    0.970  0.020  1.090
 5LU  C29  H15  single    0.930  0.020  1.080
 5LU  C33  H16  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
 5LU  H2   C11  H1   105.37  3.000
 5LU  H2   C11  N10  110.01  3.000
 5LU  H1   C11  N10  107.92  3.000
 5LU  H2   C11  C14  110.58  3.000
 5LU  H1   C11  C14  109.26  3.000
 5LU  N10  C11  C14  113.36  3.000
 5LU  H4   C14  H3   106.01  3.000
 5LU  H4   C14  C17  110.20  3.000
 5LU  H3   C14  C17  109.41  3.000
 5LU  H4   C14  C11  110.03  3.000
 5LU  H3   C14  C11  109.78  3.000
 5LU  C17  C14  C11  111.27  3.000
 5LU  C8   N1   C5   122.55  3.000
 5LU  C5   N1   C2   106.74  3.000
 5LU  C8   N1   C2   130.42  3.000
 5LU  H5   C2   C3   131.33  3.000
 5LU  H5   C2   N1   123.31  3.000
 5LU  C3   C2   N1   105.32  3.000
 5LU  H6   C3   N4   122.03  3.000
 5LU  H6   C3   C2   127.45  3.000
 5LU  N4   C3   C2   110.52  3.000
 5LU  C5   N4   C3   105.68  3.000
 5LU  H7   C5   N4   126.14  3.000
 5LU  H7   C5   N1   122.12  3.000
 5LU  N4   C5   N1   111.73  3.000
 5LU  N10  C8   O9   125.47  3.000
 5LU  N10  C8   N1   116.52  3.000
 5LU  O9   C8   N1   118.02  3.000
 5LU  C21  N10  C8   117.77  3.000
 5LU  C21  N10  C11  115.56  3.000
 5LU  C8   N10  C11  125.93  3.000
 5LU  H10  C17  H9   107.70  3.000
 5LU  H10  C17  H8   107.63  3.000
 5LU  H9   C17  H8   107.67  3.000
 5LU  H10  C17  C14  111.27  3.000
 5LU  H9   C17  C14  111.47  3.000
 5LU  H8   C17  C14  110.92  3.000
 5LU  H12  C21  H11  106.67  3.000
 5LU  H12  C21  C24  107.50  3.000
 5LU  H11  C21  C24  110.64  3.000
 5LU  H12  C21  N10  108.57  3.000
 5LU  H11  C21  N10  110.11  3.000
 5LU  C24  C21  N10  113.09  3.000
 5LU  H14  C24  H13  107.53  3.000
 5LU  H14  C24  O27  110.31  3.000
 5LU  H13  C24  O27  110.41  3.000
 5LU  H14  C24  C21  110.73  3.000
 5LU  H13  C24  C21  108.88  3.000
 5LU  O27  C24  C21  108.97  3.000
 5LU  C31  O27  C24  115.97  3.000
 5LU  CL1  C28  C33  119.19  3.000
 5LU  C33  C28  C29  121.61  3.000
 5LU  CL1  C28  C29  119.20  3.000
 5LU  H15  C29  C30  120.51  3.000
 5LU  H15  C29  C28  121.03  3.000
 5LU  C30  C29  C28  118.46  3.000
 5LU  CL2  C30  C31  118.72  3.000
 5LU  C31  C30  C29  121.95  3.000
 5LU  CL2  C30  C29  119.32  3.000
 5LU  C32  C31  C30  117.56  3.000
 5LU  C32  C31  O27  121.54  3.000
 5LU  C30  C31  O27  120.89  3.000
 5LU  CL3  C32  C33  119.57  3.000
 5LU  CL3  C32  C31  118.50  3.000
 5LU  C33  C32  C31  121.92  3.000
 5LU  H16  C33  C32  120.44  3.000
 5LU  H16  C33  C28  121.07  3.000
 5LU  C32  C33  C28  118.50  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
 5LU  CONST_01  C3   N4   C5   N1      0.00   0.0  0
 5LU  CONST_02  N4   C3   C2   N1      0.00   0.0  0
 5LU  CONST_03  N4   C5   N1   C2      0.00   0.0  0
 5LU  CONST_04  C5   N4   C3   C2      0.00   0.0  0
 5LU  CONST_05  C5   N1   C2   C3      0.00   0.0  0
 5LU  CONST_06  C31  C30  C29  C28     0.00   0.0  0
 5LU  CONST_07  C31  C32  C33  C28     0.00   0.0  0
 5LU  CONST_08  C32  C31  C30  C29     0.00   0.0  0
 5LU  CONST_09  C32  C33  C28  C29     0.00   0.0  0
 5LU  CONST_10  C33  C28  C29  C30     0.00   0.0  0
 5LU  CONST_11  C33  C32  C31  C30     0.00   0.0  0
 5LU  CONST_12  C8   N1   C2   C3    180.00   0.0  0
 5LU  CONST_13  C8   N1   C5   N4    180.00   0.0  0
 5LU  CONST_14  C29  C30  C31  O27   180.00   0.0  0
 5LU  CONST_15  C33  C32  C31  O27   180.00   0.0  0
 5LU  CONST_16  CL2  C30  C29  C28   180.00   0.0  0
 5LU  CONST_17  CL3  C32  C33  C28   180.00   0.0  0
 5LU  CONST_18  CL1  C28  C29  C30   180.00   0.0  0
 5LU  CONST_19  CL3  C32  C31  C30   180.00   0.0  0
 5LU  CONST_20  CL2  C30  C31  C32   180.00   0.0  0
 5LU  CONST_21  CL1  C28  C33  C32   180.00   0.0  0
 5LU  CONST_22  H6   C3   C2   N1    180.00   0.0  0
 5LU  CONST_23  H7   C5   N1   C2    180.00   0.0  0
 5LU  CONST_24  H5   C2   C3   N4    180.00   0.0  0
 5LU  CONST_25  H16  C33  C28  C29   180.00   0.0  0
 5LU  CONST_26  H15  C29  C30  C31   180.00   0.0  0
 5LU  CONST_31  N1   C8   N10  C11     0.00   0.0  0
 5LU  CONST_32  C21  N10  C8   N1    180.00   0.0  0
 5LU  CONST_33  O9   C8   N10  C11   180.00   0.0  0
 5LU  CONST_34  C21  N10  C8   O9      0.00   0.0  0
 5LU  Var_01    C30  C31  O27  C24    91.98  30.0  2
 5LU  Var_02    H13  C24  O27  C31    79.33  30.0  1
 5LU  Var_03    C24  C21  N10  C11    77.83  30.0  3
 5LU  Var_04    C8   N10  C11  C14  -111.54  30.0  3
 5LU  Var_05    C17  C14  C11  N10   178.84  30.0  1
 5LU  Var_06    O27  C24  C21  N10    65.03  30.0  3
 5LU  Var_07    H8   C17  C14  C11   178.83  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
 5LU  plan-1  O27  0.020
 5LU  plan-1  C28  0.020
 5LU  plan-1  C29  0.020
 5LU  plan-1  C30  0.020
 5LU  plan-1  C31  0.020
 5LU  plan-1  C32  0.020
 5LU  plan-1  C33  0.020
 5LU  plan-1  CL2  0.020
 5LU  plan-1  CL3  0.020
 5LU  plan-1  H15  0.020
 5LU  plan-1  H16  0.020
 5LU  plan-1  CL1  0.020
 5LU  plan-2  C11  0.020
 5LU  plan-2  N1   0.020
 5LU  plan-2  C2   0.020
 5LU  plan-2  C3   0.020
 5LU  plan-2  N4   0.020
 5LU  plan-2  C5   0.020
 5LU  plan-2  C8   0.020
 5LU  plan-2  O9   0.020
 5LU  plan-2  N10  0.020
 5LU  plan-2  C21  0.020
 5LU  plan-2  H5   0.020
 5LU  plan-2  H6   0.020
 5LU  plan-2  H7   0.020

