# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 05:41:53 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCc1onc(n1)c2ccc(Cl)cc2
#
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
 7KE  7KE  3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol  ligand  27  16  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7KE
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
 7KE  C15   C   CH2   0  -0.141   5.7729  -0.8627   0.0905
 7KE  C14   C   CH2   0  -0.469   4.3715  -0.4330  -0.2998
 7KE  C13   C   CH2   0  -0.560   3.6427   0.1815   0.9002
 7KE  C11   C   CR5   0   0.532   2.2558   0.5669   0.5532
 7KE  C06   C   CR6   0  -0.043  -3.8755  -0.3382  -0.0298
 7KE  C05   C   CR16  0  -0.194  -2.9659  -1.2333   0.5104
 7KE  C02   C   CR16  0  -0.285  -2.1286   1.2380  -0.4486
 7KE  C03   C   CR6   0   0.016  -1.1963   0.3528   0.0922
 7KE  C04   C   CR16  0  -0.292  -1.6266  -0.8827   0.5690
 7KE  C01   C   CR16  0  -0.194  -3.4679   0.8980  -0.5117
 7KE  C08   C   CR5   0   0.324   0.2206   0.7032   0.1591
 7KE  N09   N   N     0  -0.157   0.6995   1.8246  -0.2917
 7KE  N12   N   N     0  -0.459   1.1698  -0.1154   0.6995
 7KE  O10   O   O     0  -0.321   2.0371   1.7371  -0.0341
 7KE  O16   O   OH1   0  -0.671   6.4037  -1.4163  -1.0414
 7KE  H152  H   HCH2  0   0.196   6.3232   0.0063   0.4755
 7KE  H151  H   HCH2  0   0.197   5.7104  -1.5874   0.9127
 7KE  H141  H   HCH2  0   0.248   4.4238   0.2934  -1.1145
 7KE  H142  H   HCH2  0   0.248   3.8098  -1.2966  -0.6640
 7KE  H131  H   HCH2  0   0.283   3.5909  -0.5379   1.7180
 7KE  H132  H   HCH2  0   0.283   4.1851   1.0568   1.2631
 7KE  H051  H   HCR6  0   0.288  -3.2932  -2.1941   0.8826
 7KE  H021  H   HCR6  0   0.272  -1.8142   2.2020  -0.8258
 7KE  H041  H   HCR6  0   0.272  -0.9154  -1.5807   0.9893
 7KE  H011  H   HCR6  0   0.288  -4.1855   1.5899  -0.9306
 7KE  H161  H   HOH1  0   0.455   7.2825  -1.7082  -0.7832
 7KE  CL7   CL  CL    0  -0.115  -5.5488  -0.7688  -0.1045

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
 7KE  O16  C15   single    1.409  0.020  1.409
 7KE  C15  C14   single    1.517  0.020  1.517
 7KE  C14  C13   single    1.532  0.020  1.532
 7KE  C13  C11   single    1.481  0.020  1.481
 7KE  C11  O10   aromatic  1.327  0.020  1.327
 7KE  C11  N12   aromatic  1.291  0.020  1.291
 7KE  O10  N09   aromatic  1.365  0.020  1.365
 7KE  N12  C08   aromatic  1.365  0.020  1.365
 7KE  N09  C08   aromatic  1.300  0.020  1.300
 7KE  C08  C03   single    1.461  0.020  1.461
 7KE  C03  C02   aromatic  1.395  0.020  1.395
 7KE  C03  C04   aromatic  1.392  0.020  1.392
 7KE  C02  C01   aromatic  1.383  0.020  1.383
 7KE  C04  C05   aromatic  1.386  0.020  1.386
 7KE  C01  C06   aromatic  1.388  0.020  1.388
 7KE  C05  C06   aromatic  1.386  0.020  1.386
 7KE  C06  CL7   single    1.729  0.020  1.729
 7KE  C15  H152  single    0.970  0.020  1.090
 7KE  C15  H151  single    0.970  0.020  1.090
 7KE  C14  H141  single    0.970  0.020  1.090
 7KE  C14  H142  single    0.970  0.020  1.090
 7KE  C13  H131  single    0.970  0.020  1.090
 7KE  C13  H132  single    0.970  0.020  1.090
 7KE  C05  H051  single    0.930  0.020  1.080
 7KE  C02  H021  single    0.930  0.020  1.080
 7KE  C04  H041  single    0.930  0.020  1.080
 7KE  C01  H011  single    0.930  0.020  1.080
 7KE  O16  H161  single    0.850  0.020  0.980

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
 7KE  H151  C15  H152  106.76  3.000
 7KE  H151  C15  O16   111.58  3.000
 7KE  H152  C15  O16   111.60  3.000
 7KE  H151  C15  C14   109.10  3.000
 7KE  H152  C15  C14   109.20  3.000
 7KE  O16   C15  C14   108.55  3.000
 7KE  H142  C14  H141  107.54  3.000
 7KE  H142  C14  C13   109.48  3.000
 7KE  H141  C14  C13   109.88  3.000
 7KE  H142  C14  C15   109.68  3.000
 7KE  H141  C14  C15   109.63  3.000
 7KE  C13   C14  C15   110.57  3.000
 7KE  H132  C13  H131  107.65  3.000
 7KE  H132  C13  C11   109.54  3.000
 7KE  H131  C13  C11   107.63  3.000
 7KE  H132  C13  C14   110.21  3.000
 7KE  H131  C13  C14   110.21  3.000
 7KE  C11   C13  C14   111.48  3.000
 7KE  O10   C11  N12   112.18  3.000
 7KE  N12   C11  C13   128.60  3.000
 7KE  O10   C11  C13   119.17  3.000
 7KE  CL7   C06  C01   119.40  3.000
 7KE  CL7   C06  C05   119.42  3.000
 7KE  C01   C06  C05   121.18  3.000
 7KE  H051  C05  C04   120.19  3.000
 7KE  H051  C05  C06   120.63  3.000
 7KE  C04   C05  C06   119.18  3.000
 7KE  H021  C02  C01   118.98  3.000
 7KE  H021  C02  C03   120.43  3.000
 7KE  C01   C02  C03   120.59  3.000
 7KE  C08   C03  C04   119.79  3.000
 7KE  C04   C03  C02   119.30  3.000
 7KE  C08   C03  C02   120.91  3.000
 7KE  H041  C04  C03   120.16  3.000
 7KE  H041  C04  C05   119.26  3.000
 7KE  C03   C04  C05   120.58  3.000
 7KE  H011  C01  C02   120.20  3.000
 7KE  H011  C01  C06   120.63  3.000
 7KE  C02   C01  C06   119.17  3.000
 7KE  N12   C08  N09   113.48  3.000
 7KE  N09   C08  C03   123.25  3.000
 7KE  N12   C08  C03   123.27  3.000
 7KE  O10   N09  C08   103.90  3.000
 7KE  C08   N12  C11   102.90  3.000
 7KE  N09   O10  C11   107.54  3.000
 7KE  H161  O16  C15   108.22  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
 7KE  CONST_01  C08   N09  O10  C11     0.00   0.0  0
 7KE  CONST_02  N09   C08  N12  C11     0.00   0.0  0
 7KE  CONST_03  C03   C08  N12  C11   180.00   0.0  0
 7KE  CONST_04  C03   C02  C01  C06     0.00   0.0  0
 7KE  CONST_05  C03   C04  C05  C06     0.00   0.0  0
 7KE  CONST_06  C08   C03  C04  C05   180.00   0.0  0
 7KE  CONST_07  C02   C03  C04  C05     0.00   0.0  0
 7KE  CONST_08  C02   C01  C06  C05     0.00   0.0  0
 7KE  CONST_09  N12   C08  C03  C02   180.00   0.0  0
 7KE  CONST_10  N09   C08  C03  C02     0.00   0.0  0
 7KE  CONST_11  O10   N09  C08  C03   180.00   0.0  0
 7KE  CONST_12  N12   C08  C03  C04     0.00   0.0  0
 7KE  CONST_13  N09   C08  C03  C04   180.00   0.0  0
 7KE  CONST_14  C01   C02  C03  C04     0.00   0.0  0
 7KE  CONST_15  C01   C06  C05  C04     0.00   0.0  0
 7KE  CONST_16  C08   C03  C02  C01   180.00   0.0  0
 7KE  CONST_17  O10   C11  N12  C08     0.00   0.0  0
 7KE  CONST_18  N12   C11  O10  N09     0.00   0.0  0
 7KE  CONST_19  O10   N09  C08  N12     0.00   0.0  0
 7KE  CONST_20  N09   O10  C11  C13   180.00   0.0  0
 7KE  CONST_21  C08   N12  C11  C13   180.00   0.0  0
 7KE  CONST_22  CL7   C06  C01  C02   180.00   0.0  0
 7KE  CONST_23  CL7   C06  C05  C04   180.00   0.0  0
 7KE  CONST_24  H021  C02  C01  C06   180.00   0.0  0
 7KE  CONST_25  H041  C04  C05  C06   180.00   0.0  0
 7KE  CONST_26  H011  C01  C06  C05   180.00   0.0  0
 7KE  CONST_27  H051  C05  C04  C03   180.00   0.0  0
 7KE  Var_01    O10   C11  C13  C14   -83.42  30.0  2
 7KE  Var_02    C11   C13  C14  C15  -178.09  30.0  3
 7KE  Var_03    O16   C15  C14  C13  -179.83  30.0  1

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
 7KE  plan-1  C13   0.020
 7KE  plan-1  C11   0.020
 7KE  plan-1  C03   0.020
 7KE  plan-1  C08   0.020
 7KE  plan-1  N09   0.020
 7KE  plan-1  N12   0.020
 7KE  plan-1  O10   0.020
 7KE  plan-2  C06   0.020
 7KE  plan-2  C05   0.020
 7KE  plan-2  C02   0.020
 7KE  plan-2  C03   0.020
 7KE  plan-2  C04   0.020
 7KE  plan-2  C01   0.020
 7KE  plan-2  C08   0.020
 7KE  plan-2  H051  0.020
 7KE  plan-2  H021  0.020
 7KE  plan-2  H041  0.020
 7KE  plan-2  H011  0.020
 7KE  plan-2  CL7   0.020

