# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 14:57:49 2022
#   Inital geometry file: a 89 line input string
#   Ligand name: 1-(5-chloranyl-2,4-dimethoxy-phenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OC)c(NC(=O)Nc2cc(C)on2)cc1Cl
#
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
 I34  I34  1-(5-chloranyl-2,4-dimethoxy-phenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea  ligand  35  21  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I34
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
 I34  C01  C   CH3   0  -0.410  113.7800  129.1287  114.1753
 I34  C03  C   CR6   0   0.427  112.1625  130.8136  114.1374
 I34  C04  C   CR16  0  -0.467  111.9258  131.3340  112.8689
 I34  C05  C   CR6   0   0.362  111.6224  132.6771  112.6989
 I34  C07  C   CH3   0  -0.437  111.5110  132.4842  110.3348
 I34  C08  C   CR6   0   0.262  111.5770  133.5308  113.8159
 I34  C10  C   C     0   0.716  110.4643  135.6291  114.3934
 I34  C13  C   CR5   0   0.511  109.5718  137.9136  114.5290
 I34  C14  C   CR15  0  -0.556  109.5264  139.2477  114.0402
 I34  C15  C   CR5   0   0.454  108.6628  139.8622  114.8792
 I34  C16  C   CH3   0  -0.745  108.1561  141.2505  114.9560
 I34  C19  C   CR16  0  -0.252  111.8447  133.0143  115.0732
 I34  C20  C   CR6   0  -0.171  112.1288  131.6660  115.2306
 I34  N09  N   NH1   0  -0.778  111.3012  134.8869  113.6064
 I34  N12  N   NH1   0  -0.777  110.3418  136.9290  113.9551
 I34  N18  N   N     0  -0.205  108.8005  137.7529  115.5699
 I34  O02  O   O2    0  -0.481  112.4085  129.4909  114.2938
 I34  O06  O   O2    0  -0.467  111.3686  133.2539  111.5138
 I34  O11  O   O     0  -0.468  109.8981  135.1999  115.3758
 I34  O17  O   O     0  -0.344  108.2293  138.9843  115.7843
 I34  CL1  CL  CL    0  -0.111  112.4427  131.0381  116.8119
 I34  H1   H   HCH3  0   0.243  113.8397  128.0528  114.3239
 I34  H2   H   HCH3  0   0.225  114.1731  129.3715  113.1848
 I34  H3   H   HCH3  0   0.223  114.3950  129.6241  114.9304
 I34  H4   H   HCR6  0   0.297  111.9574  130.6564  112.0257
 I34  H5   H   HCH3  0   0.265  111.2950  133.1518  109.5050
 I34  H6   H   HCH3  0   0.234  112.5274  132.0980  110.2252
 I34  H7   H   HCH3  0   0.234  110.8081  131.6482  110.3077
 I34  H8   H   HCR5  0   0.287  110.0552  139.6667  113.2005
 I34  H9   H   HCH3  0   0.269  107.0712  141.2819  114.8492
 I34  H10  H   HCH3  0   0.269  108.4092  141.7102  115.9121
 I34  H11  H   HCH3  0   0.268  108.5954  141.8488  114.1617
 I34  H12  H   HCR6  0   0.288  111.8490  133.6619  115.9371
 I34  H13  H   HNH1  0   0.410  111.5996  135.2666  112.7204
 I34  H14  H   HNH1  0   0.425  110.8764  137.2256  113.1524

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
 I34  C07  O06  single    1.415  0.020  1.415
 I34  O06  C05  single    1.342  0.020  1.342
 I34  C05  C04  aromatic  1.387  0.020  1.387
 I34  C05  C08  aromatic  1.407  0.020  1.407
 I34  C04  C03  aromatic  1.391  0.020  1.391
 I34  N09  C08  single    1.400  0.020  1.400
 I34  N09  C10  single    1.368  0.020  1.368
 I34  C08  C19  aromatic  1.385  0.020  1.385
 I34  N12  C10  single    1.377  0.020  1.377
 I34  N12  C13  single    1.375  0.020  1.375
 I34  C14  C13  aromatic  1.422  0.020  1.422
 I34  C14  C15  aromatic  1.352  0.020  1.352
 I34  C03  O02  single    1.354  0.020  1.354
 I34  C03  C20  aromatic  1.387  0.020  1.387
 I34  C10  O11  double    1.212  0.020  1.212
 I34  C01  O02  single    1.423  0.020  1.423
 I34  C13  N18  aromatic  1.305  0.020  1.305
 I34  C19  C20  aromatic  1.387  0.020  1.387
 I34  C15  C16  single    1.480  0.020  1.480
 I34  C15  O17  aromatic  1.333  0.020  1.333
 I34  C20  CL1  single    1.730  0.020  1.730
 I34  N18  O17  aromatic  1.374  0.020  1.374
 I34  C01  H1   single    0.970  0.020  1.090
 I34  C01  H2   single    0.970  0.020  1.090
 I34  C01  H3   single    0.970  0.020  1.090
 I34  C04  H4   single    0.930  0.020  1.080
 I34  C07  H5   single    0.970  0.020  1.090
 I34  C07  H6   single    0.970  0.020  1.090
 I34  C07  H7   single    0.970  0.020  1.090
 I34  C14  H8   single    0.930  0.020  1.080
 I34  C16  H9   single    0.970  0.020  1.090
 I34  C16  H10  single    0.970  0.020  1.090
 I34  C16  H11  single    0.970  0.020  1.090
 I34  C19  H12  single    0.930  0.020  1.080
 I34  N09  H13  single    0.860  0.020  1.020
 I34  N12  H14  single    0.860  0.020  1.020

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
 I34  H3   C01  H2   108.85  3.000
 I34  H3   C01  H1   108.85  3.000
 I34  H2   C01  H1   108.89  3.000
 I34  H3   C01  O02  111.68  3.000
 I34  H2   C01  O02  111.44  3.000
 I34  H1   C01  O02  107.05  3.000
 I34  O02  C03  C20  120.91  3.000
 I34  C20  C03  C04  118.99  3.000
 I34  O02  C03  C04  120.10  3.000
 I34  H4   C04  C05  121.13  3.000
 I34  H4   C04  C03  118.11  3.000
 I34  C05  C04  C03  120.73  3.000
 I34  O06  C05  C08  115.74  3.000
 I34  C08  C05  C04  119.82  3.000
 I34  O06  C05  C04  124.44  3.000
 I34  H7   C07  H6   108.99  3.000
 I34  H7   C07  H5   108.86  3.000
 I34  H6   C07  H5   108.99  3.000
 I34  H7   C07  O06  111.85  3.000
 I34  H6   C07  O06  111.67  3.000
 I34  H5   C07  O06  106.38  3.000
 I34  N09  C08  C19  122.35  3.000
 I34  C19  C08  C05  119.23  3.000
 I34  N09  C08  C05  118.39  3.000
 I34  O11  C10  N12  123.40  3.000
 I34  O11  C10  N09  124.05  3.000
 I34  N12  C10  N09  112.55  3.000
 I34  N18  C13  N12  125.12  3.000
 I34  N18  C13  C14  111.77  3.000
 I34  N12  C13  C14  123.11  3.000
 I34  H8   C14  C15  128.36  3.000
 I34  H8   C14  C13  128.13  3.000
 I34  C15  C14  C13  103.51  3.000
 I34  O17  C15  C16  118.11  3.000
 I34  O17  C15  C14  109.25  3.000
 I34  C16  C15  C14  132.64  3.000
 I34  H11  C16  H10  108.35  3.000
 I34  H11  C16  H9   108.34  3.000
 I34  H10  C16  H9   107.73  3.000
 I34  H11  C16  C15  109.88  3.000
 I34  H10  C16  C15  111.19  3.000
 I34  H9   C16  C15  111.26  3.000
 I34  H12  C19  C20  119.44  3.000
 I34  H12  C19  C08  120.23  3.000
 I34  C20  C19  C08  120.33  3.000
 I34  CL1  C20  C19  119.59  3.000
 I34  CL1  C20  C03  119.54  3.000
 I34  C19  C20  C03  120.87  3.000
 I34  H13  N09  C10  118.82  3.000
 I34  H13  N09  C08  115.96  3.000
 I34  C10  N09  C08  124.08  3.000
 I34  H14  N12  C13  114.72  3.000
 I34  H14  N12  C10  118.91  3.000
 I34  C13  N12  C10  126.35  3.000
 I34  O17  N18  C13  105.05  3.000
 I34  C03  O02  C01  114.45  3.000
 I34  C07  O06  C05  118.87  3.000
 I34  N18  O17  C15  110.42  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
 I34  CONST_01  C08  C05  C04  C03     0.00   0.0  0
 I34  CONST_02  C08  C19  C20  C03     0.00   0.0  0
 I34  CONST_03  C19  C08  C05  C04     0.00   0.0  0
 I34  CONST_04  C19  C20  C03  C04     0.00   0.0  0
 I34  CONST_05  C20  C03  C04  C05     0.00   0.0  0
 I34  CONST_06  C20  C19  C08  C05     0.00   0.0  0
 I34  CONST_07  O17  C15  C14  C13     0.00   0.0  0
 I34  CONST_08  C15  O17  N18  C13     0.00   0.0  0
 I34  CONST_09  O17  N18  C13  C14     0.00   0.0  0
 I34  CONST_10  N18  O17  C15  C14     0.00   0.0  0
 I34  CONST_11  N18  C13  C14  C15     0.00   0.0  0
 I34  CONST_12  O06  C05  C04  C03   180.00   0.0  0
 I34  CONST_13  N09  C08  C05  C04   180.00   0.0  0
 I34  CONST_14  CL1  C20  C03  C04   180.00   0.0  0
 I34  CONST_15  O02  C03  C04  C05   180.00   0.0  0
 I34  CONST_16  CL1  C20  C19  C08   180.00   0.0  0
 I34  CONST_17  C16  C15  C14  C13   180.00   0.0  0
 I34  CONST_18  N12  C13  C14  C15   180.00   0.0  0
 I34  CONST_19  N18  O17  C15  C16   180.00   0.0  0
 I34  CONST_20  O06  C05  C08  C19   180.00   0.0  0
 I34  CONST_21  O02  C03  C20  C19   180.00   0.0  0
 I34  CONST_22  N09  C08  C19  C20   180.00   0.0  0
 I34  CONST_23  O17  N18  C13  N12   180.00   0.0  0
 I34  CONST_24  H12  C19  C20  C03   180.00   0.0  0
 I34  CONST_25  H4   C04  C05  C08   180.00   0.0  0
 I34  CONST_26  H8   C14  C13  N18   180.00   0.0  0
 I34  CONST_29  C14  C13  N12  C10   180.00   0.0  0
 I34  CONST_30  N18  C13  N12  C10     0.00   0.0  0
 I34  CONST_32  H14  N12  C13  C14     0.00   0.0  0
 I34  CONST_33  O11  C10  N09  C08     0.00   0.0  0
 I34  CONST_34  O11  C10  N12  C13     0.00   0.0  0
 I34  CONST_35  N12  C10  N09  C08   180.00   0.0  0
 I34  CONST_36  N09  C10  N12  C13   180.00   0.0  0
 I34  Var_01    C04  C03  O02  C01    88.23  30.0  2
 I34  Var_02    C08  C05  O06  C07   174.53  30.0  2
 I34  Var_03    H9   C16  C15  C14   119.95  30.0  2
 I34  Var_04    H1   C01  O02  C03   179.78  30.0  3
 I34  Var_05    H5   C07  O06  C05  -177.94  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
 I34  plan-1  C13  0.020
 I34  plan-1  C14  0.020
 I34  plan-1  C15  0.020
 I34  plan-1  C16  0.020
 I34  plan-1  N12  0.020
 I34  plan-1  N18  0.020
 I34  plan-1  O17  0.020
 I34  plan-1  H8   0.020
 I34  plan-2  C03  0.020
 I34  plan-2  C04  0.020
 I34  plan-2  C05  0.020
 I34  plan-2  C08  0.020
 I34  plan-2  C19  0.020
 I34  plan-2  C20  0.020
 I34  plan-2  N09  0.020
 I34  plan-2  O02  0.020
 I34  plan-2  O06  0.020
 I34  plan-2  CL1  0.020
 I34  plan-2  H4   0.020
 I34  plan-2  H12  0.020
 I34  plan-3  C08  0.020
 I34  plan-3  C10  0.020
 I34  plan-3  C13  0.020
 I34  plan-3  N09  0.020
 I34  plan-3  N12  0.020
 I34  plan-3  O11  0.020
 I34  plan-3  H13  0.020
 I34  plan-3  H14  0.020

