# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 23:37:43 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 1-(2-chloropyridin-4-yl)-3-phenylurea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cc(NC(=O)Nc2ccccc2)ccn1
#
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
 245  245  1-(2-chloropyridin-4-yl)-3-phenylurea  ligand  27  17  .  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_245
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
 245  CL7  CL  CL    0  -0.108   5.2837   1.3494   0.7175
 245  C1   C   C     0   0.749  -0.8677  -0.2004   0.1436
 245  O1   O   O     0  -0.482  -0.9678  -1.3924  -0.0672
 245  C3   C   CR6   0   0.485   1.6046  -0.0991   0.2903
 245  C4   C   CR16  0  -0.372   1.9097  -1.4470   0.0675
 245  C5   C   CR16  0  -0.068   3.2387  -1.8236   0.0640
 245  N6   N   N     0  -0.409   4.2631  -0.9965   0.2578
 245  C7   C   CR6   0   0.163   3.9531   0.2613   0.4637
 245  C8   C   CR16  0  -0.374   2.6748   0.7783   0.4936
 245  N9   N   NH1   0  -0.787  -1.9237   0.6577   0.2305
 245  C10  C   CR6   0   0.366  -3.2768   0.3428   0.0537
 245  C11  C   CR16  0  -0.300  -3.8223  -0.9137   0.3185
 245  C12  C   CR16  0  -0.249  -5.1844  -1.1208   0.1448
 245  C13  C   CR16  0  -0.271  -6.0206  -0.0967  -0.2759
 245  C14  C   CR16  0  -0.246  -5.4771   1.1565  -0.5246
 245  C15  C   CR16  0  -0.337  -4.1183   1.3743  -0.3669
 245  HN2  H   HNH1  0   0.423   0.3112   1.4347   0.5088
 245  H4   H   HCR6  0   0.298   1.1500  -2.1905  -0.0969
 245  H5   H   HCR6  0   0.278   3.4919  -2.8631  -0.1065
 245  H8   H   HCR6  0   0.304   2.5090   1.8328   0.6700
 245  HN9  H   HNH1  0   0.417  -1.7251   1.6456   0.2888
 245  H11  H   HCR6  0   0.272  -3.2060  -1.7280   0.6646
 245  H12  H   HCR6  0   0.259  -5.5927  -2.1012   0.3540
 245  H13  H   HCR6  0   0.256  -7.0806  -0.2708  -0.4035
 245  H14  H   HCR6  0   0.260  -6.1096   1.9728  -0.8488
 245  H15  H   HCR6  0   0.270  -3.7039   2.3542  -0.5733
 245  N2   N   NH1   0  -0.792   0.3389   0.4425   0.3281

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
 245  CL7  C7   single    1.737  0.020  1.737
 245  C12  C11  aromatic  1.389  0.020  1.389
 245  C12  C13  aromatic  1.387  0.020  1.387
 245  C7   C8   aromatic  1.379  0.020  1.379
 245  C7   N6   aromatic  1.312  0.020  1.312
 245  C11  C10  aromatic  1.395  0.020  1.395
 245  C13  C14  aromatic  1.388  0.020  1.388
 245  O1   C1   double    1.215  0.020  1.215
 245  C8   C3   aromatic  1.399  0.020  1.399
 245  N6   C5   aromatic  1.331  0.020  1.331
 245  C1   N9   single    1.363  0.020  1.363
 245  C1   N2   single    1.380  0.020  1.380
 245  C10  N9   single    1.401  0.020  1.401
 245  C10  C15  aromatic  1.396  0.020  1.396
 245  C3   N2   single    1.377  0.020  1.377
 245  C3   C4   aromatic  1.400  0.020  1.400
 245  C5   C4   aromatic  1.381  0.020  1.381
 245  C14  C15  aromatic  1.385  0.020  1.385
 245  N2   HN2  single    0.860  0.020  1.020
 245  C4   H4   single    0.930  0.020  1.080
 245  C5   H5   single    0.930  0.020  1.080
 245  C8   H8   single    0.930  0.020  1.080
 245  N9   HN9  single    0.860  0.020  1.020
 245  C11  H11  single    0.930  0.020  1.080
 245  C12  H12  single    0.930  0.020  1.080
 245  C13  H13  single    0.930  0.020  1.080
 245  C14  H14  single    0.930  0.020  1.080
 245  C15  H15  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
 245  N9   C1   N2   112.06  3.000
 245  N2   C1   O1   123.54  3.000
 245  N9   C1   O1   124.39  3.000
 245  C8   C3   C4   117.41  3.000
 245  C4   C3   N2   125.68  3.000
 245  C8   C3   N2   116.90  3.000
 245  H4   C4   C5   119.39  3.000
 245  H4   C4   C3   122.41  3.000
 245  C5   C4   C3   118.20  3.000
 245  H5   C5   N6   116.06  3.000
 245  H5   C5   C4   119.13  3.000
 245  N6   C5   C4   124.81  3.000
 245  C7   N6   C5   115.90  3.000
 245  C8   C7   N6   125.59  3.000
 245  N6   C7   CL7  116.26  3.000
 245  C8   C7   CL7  118.16  3.000
 245  H8   C8   C7   120.73  3.000
 245  H8   C8   C3   121.19  3.000
 245  C7   C8   C3   118.09  3.000
 245  HN9  N9   C10  114.67  3.000
 245  HN9  N9   C1   117.86  3.000
 245  C10  N9   C1   126.78  3.000
 245  C15  C10  C11  119.14  3.000
 245  C15  C10  N9   117.02  3.000
 245  C11  C10  N9   123.80  3.000
 245  H11  C11  C12  119.21  3.000
 245  H11  C11  C10  121.17  3.000
 245  C12  C11  C10  119.61  3.000
 245  H12  C12  C13  119.98  3.000
 245  H12  C12  C11  118.75  3.000
 245  C13  C12  C11  121.27  3.000
 245  H13  C13  C14  120.51  3.000
 245  H13  C13  C12  120.50  3.000
 245  C14  C13  C12  118.99  3.000
 245  H14  C14  C15  119.27  3.000
 245  H14  C14  C13  120.37  3.000
 245  C15  C14  C13  120.37  3.000
 245  H15  C15  C14  119.71  3.000
 245  H15  C15  C10  119.67  3.000
 245  C14  C15  C10  120.62  3.000
 245  HN2  N2   C3   114.64  3.000
 245  HN2  N2   C1   117.27  3.000
 245  C3   N2   C1   128.09  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
 245  CONST_01  N6   C7   C8   C3     0.00  0.0  0
 245  CONST_02  N6   C5   C4   C3     0.00  0.0  0
 245  CONST_03  C7   C8   C3   C4     0.00  0.0  0
 245  CONST_04  C7   N6   C5   C4     0.00  0.0  0
 245  CONST_05  C8   C7   N6   C5     0.00  0.0  0
 245  CONST_06  C8   C3   C4   C5     0.00  0.0  0
 245  CONST_07  C13  C12  C11  C10    0.00  0.0  0
 245  CONST_08  C13  C14  C15  C10    0.00  0.0  0
 245  CONST_09  C14  C13  C12  C11    0.00  0.0  0
 245  CONST_10  C14  C15  C10  C11    0.00  0.0  0
 245  CONST_11  C15  C10  C11  C12    0.00  0.0  0
 245  CONST_12  C15  C14  C13  C12    0.00  0.0  0
 245  CONST_13  C3   C8   C7   CL7  180.00  0.0  0
 245  CONST_14  C5   N6   C7   CL7  180.00  0.0  0
 245  CONST_15  C7   C8   C3   N2   180.00  0.0  0
 245  CONST_16  C5   C4   C3   N2   180.00  0.0  0
 245  CONST_17  C12  C11  C10  N9   180.00  0.0  0
 245  CONST_18  C14  C15  C10  N9   180.00  0.0  0
 245  CONST_19  H5   C5   C4   C3   180.00  0.0  0
 245  CONST_20  H8   C8   C3   C4   180.00  0.0  0
 245  CONST_21  H4   C4   C5   N6   180.00  0.0  0
 245  CONST_22  H12  C12  C11  C10  180.00  0.0  0
 245  CONST_23  H14  C14  C15  C10  180.00  0.0  0
 245  CONST_24  H13  C13  C12  C11  180.00  0.0  0
 245  CONST_25  H15  C15  C10  C11  180.00  0.0  0
 245  CONST_26  H11  C11  C12  C13  180.00  0.0  0
 245  CONST_29  C8   C3   N2   C1   180.00  0.0  0
 245  CONST_30  C4   C3   N2   C1     0.00  0.0  0
 245  CONST_31  HN2  N2   C3   C4   180.00  0.0  0
 245  CONST_33  C10  N9   C1   O1     0.00  0.0  0
 245  CONST_34  C3   N2   C1   O1     0.00  0.0  0
 245  CONST_35  C10  N9   C1   N2   180.00  0.0  0
 245  CONST_36  N9   C1   N2   C3   180.00  0.0  0

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
 245  plan-1  CL7  0.020
 245  plan-1  C3   0.020
 245  plan-1  C4   0.020
 245  plan-1  C5   0.020
 245  plan-1  N6   0.020
 245  plan-1  C7   0.020
 245  plan-1  C8   0.020
 245  plan-1  H4   0.020
 245  plan-1  H5   0.020
 245  plan-1  H8   0.020
 245  plan-1  N2   0.020
 245  plan-2  N9   0.020
 245  plan-2  C10  0.020
 245  plan-2  C11  0.020
 245  plan-2  C12  0.020
 245  plan-2  C13  0.020
 245  plan-2  C14  0.020
 245  plan-2  C15  0.020
 245  plan-2  H11  0.020
 245  plan-2  H12  0.020
 245  plan-2  H13  0.020
 245  plan-2  H14  0.020
 245  plan-2  H15  0.020
 245  plan-3  C1   0.020
 245  plan-3  O1   0.020
 245  plan-3  C3   0.020
 245  plan-3  N9   0.020
 245  plan-3  C10  0.020
 245  plan-3  HN2  0.020
 245  plan-3  HN9  0.020
 245  plan-3  N2   0.020

