# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 02:53:40 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 1-(3-chlorophenyl)-3-(2-methoxyethyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCNC(=O)Nc1cccc(Cl)c1
#
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
 7WI  7WI  1-(3-chlorophenyl)-3-(2-methoxyethyl)urea  ligand  28  15  .  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_7WI
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
 7WI  C1    C   CR6   0   0.381  -1.2699  -0.8036  -0.0290
 7WI  C2    C   CR16  0  -0.288  -2.1096   0.1463   0.5580
 7WI  N3    N   NH1   0  -0.791   0.1143  -0.7096  -0.0689
 7WI  C4    C   CR16  0  -0.347  -1.8417  -1.9356  -0.6231
 7WI  C5    C   CR6   0  -0.020  -3.4798  -0.0638   0.5301
 7WI  C6    C   C     0   0.748   0.9232   0.3020   0.3965
 7WI  C7    C   CR16  0  -0.249  -3.2119  -2.1122  -0.6311
 7WI  C8    C   CR16  0  -0.248  -4.0595  -1.1761  -0.0531
 7WI  CL9   CL  CL    0  -0.132  -4.5033   1.1308   1.2665
 7WI  N10   N   NH1   0  -0.684   2.2389   0.0849   0.1680
 7WI  O11   O   O     0  -0.519   0.5010   1.2919   0.9759
 7WI  C12   C   CH2   0  -0.293   3.2351   1.0892   0.4667
 7WI  C13   C   CH2   0  -0.166   4.6123   0.4689   0.5293
 7WI  O14   O   O2    0  -0.489   4.9103  -0.1043  -0.7197
 7WI  C15   C   CH3   0  -0.394   6.1626  -0.7411  -0.7444
 7WI  H2    H   HCR6  0   0.299  -1.7090   1.0285   1.0276
 7WI  H3    H   HNH1  0   0.411   0.5729  -1.4927  -0.5086
 7WI  H4    H   HCR6  0   0.273  -1.2042  -2.6812  -1.0831
 7WI  H7    H   HCR6  0   0.270  -3.6301  -2.9947  -1.0962
 7WI  H8    H   HCR6  0   0.276  -5.1316  -1.3133  -0.0584
 7WI  H10   H   HNH1  0   0.396   2.5157  -0.6482  -0.4667
 7WI  H121  H   HCH2  0   0.237   3.2253   1.8965  -0.2738
 7WI  H122  H   HCH2  0   0.252   3.0210   1.5384   1.4359
 7WI  H131  H   HCH2  0   0.219   5.3384   1.2504   0.7906
 7WI  H132  H   HCH2  0   0.209   4.6468  -0.2880   1.3253
 7WI  H151  H   HCH3  0   0.206   6.2262  -1.5539  -0.0114
 7WI  H152  H   HCH3  0   0.235   6.3059  -1.1624  -1.7386
 7WI  H153  H   HCH3  0   0.206   6.9817  -0.0409  -0.5428

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
 7WI  C1   C2    aromatic  1.397  0.020  1.397
 7WI  C1   N3    single    1.388  0.020  1.388
 7WI  C1   C4    aromatic  1.400  0.020  1.400
 7WI  C2   C5    aromatic  1.387  0.020  1.387
 7WI  N3   C6    single    1.376  0.020  1.376
 7WI  C4   C7    aromatic  1.382  0.020  1.382
 7WI  C5   C8    aromatic  1.383  0.020  1.383
 7WI  C5   CL9   single    1.737  0.020  1.737
 7WI  C6   N10   single    1.353  0.020  1.353
 7WI  C6   O11   double    1.222  0.020  1.222
 7WI  C7   C8    aromatic  1.389  0.020  1.389
 7WI  N10  C12   single    1.446  0.020  1.446
 7WI  C12  C13   single    1.512  0.020  1.512
 7WI  C13  O14   single    1.406  0.020  1.406
 7WI  O14  C15   single    1.405  0.020  1.405
 7WI  C2   H2    single    0.930  0.020  1.080
 7WI  N3   H3    single    0.860  0.020  1.020
 7WI  C4   H4    single    0.930  0.020  1.080
 7WI  C7   H7    single    0.930  0.020  1.080
 7WI  C8   H8    single    0.930  0.020  1.080
 7WI  N10  H10   single    0.860  0.020  1.020
 7WI  C12  H121  single    0.970  0.020  1.090
 7WI  C12  H122  single    0.970  0.020  1.090
 7WI  C13  H131  single    0.970  0.020  1.090
 7WI  C13  H132  single    0.970  0.020  1.090
 7WI  C15  H151  single    0.970  0.020  1.090
 7WI  C15  H152  single    0.970  0.020  1.090
 7WI  C15  H153  single    0.970  0.020  1.090

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
 7WI  C4    C1   N3    116.73  3.000
 7WI  C4    C1   C2    118.84  3.000
 7WI  N3    C1   C2    124.43  3.000
 7WI  H2    C2   C5    120.04  3.000
 7WI  H2    C2   C1    121.11  3.000
 7WI  C5    C2   C1    118.85  3.000
 7WI  H3    N3   C6    116.80  3.000
 7WI  H3    N3   C1    114.42  3.000
 7WI  C6    N3   C1    128.77  3.000
 7WI  H4    C4   C7    119.54  3.000
 7WI  H4    C4   C1    119.75  3.000
 7WI  C7    C4   C1    120.71  3.000
 7WI  CL9   C5   C8    119.00  3.000
 7WI  CL9   C5   C2    118.01  3.000
 7WI  C8    C5   C2    122.99  3.000
 7WI  O11   C6   N10   123.09  3.000
 7WI  O11   C6   N3    123.55  3.000
 7WI  N10   C6   N3    113.36  3.000
 7WI  H7    C7   C8    119.53  3.000
 7WI  H7    C7   C4    119.36  3.000
 7WI  C8    C7   C4    121.11  3.000
 7WI  H8    C8   C7    121.19  3.000
 7WI  H8    C8   C5    121.32  3.000
 7WI  C7    C8   C5    117.49  3.000
 7WI  H10   N10  C12   116.48  3.000
 7WI  H10   N10  C6    119.33  3.000
 7WI  C12   N10  C6    121.58  3.000
 7WI  H122  C12  H121  107.20  3.000
 7WI  H122  C12  C13   108.14  3.000
 7WI  H121  C12  C13   109.78  3.000
 7WI  H122  C12  N10   109.56  3.000
 7WI  H121  C12  N10   111.47  3.000
 7WI  C13   C12  N10   110.57  3.000
 7WI  H132  C13  H131  107.27  3.000
 7WI  H132  C13  O14   110.85  3.000
 7WI  H131  C13  O14   111.18  3.000
 7WI  H132  C13  C12   109.95  3.000
 7WI  H131  C13  C12   108.68  3.000
 7WI  O14   C13  C12   108.88  3.000
 7WI  C15   O14  C13   112.91  3.000
 7WI  H153  C15  H152  108.46  3.000
 7WI  H153  C15  H151  107.90  3.000
 7WI  H152  C15  H151  108.42  3.000
 7WI  H153  C15  O14   111.91  3.000
 7WI  H152  C15  O14   107.97  3.000
 7WI  H151  C15  O14   112.08  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
 7WI  CONST_01  C8    C5   C2   C1     0.00   0.0  0
 7WI  CONST_02  C8    C7   C4   C1     0.00   0.0  0
 7WI  CONST_03  C7    C4   C1   C2     0.00   0.0  0
 7WI  CONST_04  C7    C8   C5   C2     0.00   0.0  0
 7WI  CONST_05  C5    C2   C1   C4     0.00   0.0  0
 7WI  CONST_06  C5    C8   C7   C4     0.00   0.0  0
 7WI  CONST_07  CL9   C5   C2   C1   180.00   0.0  0
 7WI  CONST_08  C5    C2   C1   N3   180.00   0.0  0
 7WI  CONST_09  C7    C4   C1   N3   180.00   0.0  0
 7WI  CONST_10  CL9   C5   C8   C7   180.00   0.0  0
 7WI  CONST_11  H7    C7   C4   C1   180.00   0.0  0
 7WI  CONST_12  H4    C4   C1   C2   180.00   0.0  0
 7WI  CONST_13  H8    C8   C5   C2   180.00   0.0  0
 7WI  CONST_14  H2    C2   C1   C4   180.00   0.0  0
 7WI  CONST_15  C6    N3   C1   C2     0.00   0.0  0
 7WI  CONST_16  C6    N3   C1   C4   180.00   0.0  0
 7WI  CONST_17  H3    N3   C1   C2   180.00   0.0  0
 7WI  CONST_18  O11   C6   N3   C1     0.00   0.0  0
 7WI  CONST_19  N10   C6   N3   C1   180.00   0.0  0
 7WI  CONST_20  C12   N10  C6   O11    0.00   0.0  0
 7WI  CONST_21  C12   N10  C6   N3   180.00   0.0  0
 7WI  CONST_22  H10   N10  C6   O11  180.00   0.0  0
 7WI  Var_01    C13   C12  N10  C6   162.53  30.0  3
 7WI  Var_02    O14   C13  C12  N10   60.64  30.0  3
 7WI  Var_03    H151  C15  O14  C13   60.09  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
 7WI  plan-1  C1   0.020
 7WI  plan-1  C2   0.020
 7WI  plan-1  N3   0.020
 7WI  plan-1  C4   0.020
 7WI  plan-1  C5   0.020
 7WI  plan-1  C7   0.020
 7WI  plan-1  C8   0.020
 7WI  plan-1  CL9  0.020
 7WI  plan-1  H2   0.020
 7WI  plan-1  H4   0.020
 7WI  plan-1  H7   0.020
 7WI  plan-1  H8   0.020
 7WI  plan-2  C1   0.020
 7WI  plan-2  N3   0.020
 7WI  plan-2  C6   0.020
 7WI  plan-2  N10  0.020
 7WI  plan-2  O11  0.020
 7WI  plan-2  C12  0.020
 7WI  plan-2  H3   0.020
 7WI  plan-2  H10  0.020

