# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 23:26:55 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)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
 2F1  2F1  1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea  ligand  44  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 OK
;

data_comp_2F1
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
 2F1  O    O   O     0  -0.513   0.3922  -1.1238  -1.2115
 2F1  C    C   C     0   0.762  -0.0514  -0.2803  -0.4485
 2F1  N1   N   NH1   0  -0.790   0.7562   0.5357   0.3169
 2F1  C4   C   CR6   0   0.382   2.1447   0.5648   0.3582
 2F1  C5   C   CR16  0  -0.347   2.7389   1.6996   0.9201
 2F1  C6   C   CR16  0  -0.217   4.1126   1.8134   1.0327
 2F1  C9   C   CR16  0  -0.308   2.9749  -0.4673  -0.0863
 2F1  C8   C   CR16  0  -0.218   4.3535  -0.3520   0.0208
 2F1  C7   C   CR6   0  -0.133   4.9207   0.7833   0.5755
 2F1  BR1  BR  BR    0  -0.059   6.7993   0.9281   0.7140
 2F1  N2   N   NH1   0  -0.708  -1.3699  -0.0267  -0.2664
 2F1  C12  C   CT    0   0.079  -2.4737  -0.7617  -0.8951
 2F1  C23  C   CH3   0  -0.646  -2.3518  -0.7567  -2.4264
 2F1  C22  C   CH3   0  -0.676  -2.5057  -2.2051  -0.3919
 2F1  C13  C   CR6   0   0.131  -3.7401   0.0174  -0.5400
 2F1  C14  C   CR16  0  -0.304  -3.7959   1.3869  -0.8119
 2F1  C15  C   CR16  0  -0.220  -4.9370   2.1131  -0.5195
 2F1  C16  C   CR16  0  -0.336  -6.0446   1.4904   0.0400
 2F1  C17  C   CR6   0   0.137  -6.0249   0.1229   0.3050
 2F1  C18  C   CR16  0  -0.410  -4.8539  -0.5898   0.0207
 2F1  C19  C   C     0   0.106  -7.2061  -0.5575   0.8852
 2F1  C20  C   C2    0  -0.583  -7.4497  -1.8513   0.6616
 2F1  C21  C   CH3   0  -0.735  -8.1381   0.2692   1.7249
 2F1  H1   H   HNH1  0   0.409   0.3073   1.3035   0.7921
 2F1  H2   H   HCR6  0   0.277   2.1181   2.5129   1.2766
 2F1  H3   H   HCR6  0   0.280   4.5350   2.7073   1.4715
 2F1  H4   H   HCR6  0   0.284   2.5657  -1.3669  -0.5142
 2F1  H5   H   HCR6  0   0.278   4.9714  -1.1670  -0.3322
 2F1  H6   H   HNH1  0   0.400  -1.6278   0.5612   0.5110
 2F1  H7   H   HCH3  0   0.234  -2.2075   0.2548  -2.8067
 2F1  H8   H   HCH3  0   0.247  -1.5223  -1.3721  -2.7655
 2F1  H9   H   HCH3  0   0.234  -3.2686  -1.1525  -2.8644
 2F1  H10  H   HCH3  0   0.232  -3.3122  -2.7704  -0.8603
 2F1  H11  H   HCH3  0   0.256  -1.5715  -2.7027  -0.6444
 2F1  H12  H   HCH3  0   0.236  -2.6360  -2.2522   0.6901
 2F1  H13  H   HCR6  0   0.259  -2.9418   1.8921  -1.2458
 2F1  H14  H   HCR6  0   0.257  -4.9676   3.1746  -0.7288
 2F1  H15  H   HCR6  0   0.254  -6.9250   2.0809   0.2570
 2F1  H16  H   HCR6  0   0.250  -4.8207  -1.6404   0.2740
 2F1  H17  H   H     0   0.239  -6.8245  -2.4610   0.0226
 2F1  H18  H   H     0   0.242  -8.3053  -2.3435   1.1055
 2F1  H19  H   HCH3  0   0.245  -8.6602   1.0175   1.1249
 2F1  H20  H   HCH3  0   0.250  -8.8949  -0.3546   2.1975
 2F1  H21  H   HCH3  0   0.243  -7.5991   0.8080   2.5062

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
 2F1  C23  C12  single    1.536  0.020  1.536
 2F1  C14  C15  aromatic  1.384  0.020  1.384
 2F1  C14  C13  aromatic  1.397  0.020  1.397
 2F1  C15  C16  aromatic  1.388  0.020  1.388
 2F1  C22  C12  single    1.529  0.020  1.529
 2F1  C12  C13  single    1.529  0.020  1.529
 2F1  C12  N2   single    1.468  0.020  1.468
 2F1  C13  C18  aromatic  1.387  0.020  1.387
 2F1  C16  C17  aromatic  1.393  0.020  1.393
 2F1  C18  C17  aromatic  1.400  0.020  1.400
 2F1  C17  C19  single    1.481  0.020  1.481
 2F1  N2   C    single    1.355  0.020  1.355
 2F1  C19  C20  double    1.335  0.020  1.335
 2F1  C19  C21  single    1.502  0.020  1.502
 2F1  C    O    double    1.221  0.020  1.221
 2F1  C    N1   single    1.380  0.020  1.380
 2F1  N1   C4   single    1.389  0.020  1.389
 2F1  C4   C5   aromatic  1.399  0.020  1.399
 2F1  C4   C9   aromatic  1.397  0.020  1.397
 2F1  C5   C6   aromatic  1.383  0.020  1.383
 2F1  C9   C8   aromatic  1.388  0.020  1.388
 2F1  C6   C7   aromatic  1.387  0.020  1.387
 2F1  C8   C7   aromatic  1.385  0.020  1.385
 2F1  C7   BR1  single    1.889  0.020  1.889
 2F1  N1   H1   single    0.860  0.020  1.020
 2F1  C5   H2   single    0.930  0.020  1.080
 2F1  C6   H3   single    0.930  0.020  1.080
 2F1  C9   H4   single    0.930  0.020  1.080
 2F1  C8   H5   single    0.930  0.020  1.080
 2F1  N2   H6   single    0.860  0.020  1.020
 2F1  C23  H7   single    0.970  0.020  1.090
 2F1  C23  H8   single    0.970  0.020  1.090
 2F1  C23  H9   single    0.970  0.020  1.090
 2F1  C22  H10  single    0.970  0.020  1.090
 2F1  C22  H11  single    0.970  0.020  1.090
 2F1  C22  H12  single    0.970  0.020  1.090
 2F1  C14  H13  single    0.930  0.020  1.080
 2F1  C15  H14  single    0.930  0.020  1.080
 2F1  C16  H15  single    0.930  0.020  1.080
 2F1  C18  H16  single    0.930  0.020  1.080
 2F1  C20  H17  single    0.930  0.020  1.080
 2F1  C20  H18  single    0.930  0.020  1.080
 2F1  C21  H19  single    0.970  0.020  1.090
 2F1  C21  H20  single    0.970  0.020  1.090
 2F1  C21  H21  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
 2F1  N2   C    N1   112.61  3.000
 2F1  N1   C    O    122.86  3.000
 2F1  N2   C    O    124.53  3.000
 2F1  H1   N1   C4   114.51  3.000
 2F1  H1   N1   C    116.81  3.000
 2F1  C4   N1   C    127.87  3.000
 2F1  C9   C4   C5   118.33  3.000
 2F1  C9   C4   N1   124.67  3.000
 2F1  C5   C4   N1   116.97  3.000
 2F1  H2   C5   C6   118.72  3.000
 2F1  H2   C5   C4   119.85  3.000
 2F1  C6   C5   C4   121.43  3.000
 2F1  H3   C6   C7   121.34  3.000
 2F1  H3   C6   C5   119.27  3.000
 2F1  C7   C6   C5   119.39  3.000
 2F1  H4   C9   C8   118.53  3.000
 2F1  H4   C9   C4   121.17  3.000
 2F1  C8   C9   C4   120.29  3.000
 2F1  H5   C8   C7   120.95  3.000
 2F1  H5   C8   C9   118.66  3.000
 2F1  C7   C8   C9   120.40  3.000
 2F1  BR1  C7   C8   119.96  3.000
 2F1  BR1  C7   C6   119.89  3.000
 2F1  C8   C7   C6   120.15  3.000
 2F1  H6   N2   C12  115.46  3.000
 2F1  H6   N2   C    117.49  3.000
 2F1  C12  N2   C    125.50  3.000
 2F1  C13  C12  C22  112.79  3.000
 2F1  C13  C12  C23  107.20  3.000
 2F1  C22  C12  C23  109.44  3.000
 2F1  C13  C12  N2   105.57  3.000
 2F1  C22  C12  N2   110.33  3.000
 2F1  C23  C12  N2   111.45  3.000
 2F1  H9   C23  H8   108.11  3.000
 2F1  H9   C23  H7   107.94  3.000
 2F1  H8   C23  H7   108.39  3.000
 2F1  H9   C23  C12  109.42  3.000
 2F1  H8   C23  C12  111.69  3.000
 2F1  H7   C23  C12  111.17  3.000
 2F1  H12  C22  H11  108.24  3.000
 2F1  H12  C22  H10  108.38  3.000
 2F1  H11  C22  H10  107.35  3.000
 2F1  H12  C22  C12  111.70  3.000
 2F1  H11  C22  C12  109.72  3.000
 2F1  H10  C22  C12  111.31  3.000
 2F1  C18  C13  C14  118.40  3.000
 2F1  C18  C13  C12  122.41  3.000
 2F1  C14  C13  C12  119.17  3.000
 2F1  H13  C14  C15  119.35  3.000
 2F1  H13  C14  C13  120.24  3.000
 2F1  C15  C14  C13  120.41  3.000
 2F1  H14  C15  C16  119.68  3.000
 2F1  H14  C15  C14  119.81  3.000
 2F1  C16  C15  C14  120.51  3.000
 2F1  H15  C16  C17  120.61  3.000
 2F1  H15  C16  C15  119.02  3.000
 2F1  C17  C16  C15  120.37  3.000
 2F1  C19  C17  C18  120.84  3.000
 2F1  C19  C17  C16  120.93  3.000
 2F1  C18  C17  C16  118.23  3.000
 2F1  H16  C18  C17  118.21  3.000
 2F1  H16  C18  C13  119.70  3.000
 2F1  C17  C18  C13  122.07  3.000
 2F1  C21  C19  C20  120.90  3.000
 2F1  C21  C19  C17  117.44  3.000
 2F1  C20  C19  C17  121.66  3.000
 2F1  H18  C20  H17  116.27  3.000
 2F1  H18  C20  C19  121.08  3.000
 2F1  H17  C20  C19  122.64  3.000
 2F1  H21  C21  H20  108.39  3.000
 2F1  H21  C21  H19  106.93  3.000
 2F1  H20  C21  H19  107.39  3.000
 2F1  H21  C21  C19  111.42  3.000
 2F1  H20  C21  C19  111.01  3.000
 2F1  H19  C21  C19  111.50  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
 2F1  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 2F1  CONST_02  C7   C8   C9   C4      0.00   0.0  0
 2F1  CONST_03  C8   C9   C4   C5      0.00   0.0  0
 2F1  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 2F1  CONST_05  C9   C4   C5   C6      0.00   0.0  0
 2F1  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 2F1  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 2F1  CONST_08  C16  C17  C18  C13     0.00   0.0  0
 2F1  CONST_09  C17  C16  C15  C14     0.00   0.0  0
 2F1  CONST_10  C17  C18  C13  C14     0.00   0.0  0
 2F1  CONST_11  C18  C13  C14  C15     0.00   0.0  0
 2F1  CONST_12  C18  C17  C16  C15     0.00   0.0  0
 2F1  CONST_13  C6   C5   C4   N1    180.00   0.0  0
 2F1  CONST_14  C8   C9   C4   N1    180.00   0.0  0
 2F1  CONST_15  BR1  C7   C6   C5    180.00   0.0  0
 2F1  CONST_16  BR1  C7   C8   C9    180.00   0.0  0
 2F1  CONST_17  C15  C14  C13  C12   180.00   0.0  0
 2F1  CONST_18  C17  C18  C13  C12   180.00   0.0  0
 2F1  CONST_19  C19  C17  C18  C13   180.00   0.0  0
 2F1  CONST_20  C19  C17  C16  C15   180.00   0.0  0
 2F1  CONST_21  H3   C6   C5   C4    180.00   0.0  0
 2F1  CONST_22  H5   C8   C9   C4    180.00   0.0  0
 2F1  CONST_23  H4   C9   C4   C5    180.00   0.0  0
 2F1  CONST_24  H2   C5   C4   C9    180.00   0.0  0
 2F1  CONST_25  H14  C15  C14  C13   180.00   0.0  0
 2F1  CONST_26  H15  C16  C15  C14   180.00   0.0  0
 2F1  CONST_27  H16  C18  C13  C14   180.00   0.0  0
 2F1  CONST_28  H13  C14  C15  C16   180.00   0.0  0
 2F1  CONST_31  H1   N1   C4   C5      0.00   0.0  0
 2F1  CONST_32  C4   N1   C    O       0.00   0.0  0
 2F1  CONST_33  N2   C    N1   C4    180.00   0.0  0
 2F1  CONST_34  C12  N2   C    O       0.00   0.0  0
 2F1  CONST_35  C12  N2   C    N1    180.00   0.0  0
 2F1  CONST_36  H6   N2   C    O     180.00   0.0  0
 2F1  Var_01    C14  C13  C12  N2     52.83  30.0  2
 2F1  Var_02    C20  C19  C17  C16   152.37  30.0  2
 2F1  Var_03    C13  C12  N2   C    -172.13  30.0  1
 2F1  Var_04    H17  C20  C19  C17    -2.20   0.0  2
 2F1  Var_05    H7   C23  C12  C13    64.11  30.0  3
 2F1  Var_06    H10  C22  C12  C13    63.03  30.0  3
 2F1  Var_07    H19  C21  C19  C17    67.38  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
 2F1  plan-1  N1   0.020
 2F1  plan-1  C4   0.020
 2F1  plan-1  C5   0.020
 2F1  plan-1  C6   0.020
 2F1  plan-1  C9   0.020
 2F1  plan-1  C8   0.020
 2F1  plan-1  C7   0.020
 2F1  plan-1  BR1  0.020
 2F1  plan-1  H2   0.020
 2F1  plan-1  H3   0.020
 2F1  plan-1  H4   0.020
 2F1  plan-1  H5   0.020
 2F1  plan-2  C12  0.020
 2F1  plan-2  C13  0.020
 2F1  plan-2  C14  0.020
 2F1  plan-2  C15  0.020
 2F1  plan-2  C16  0.020
 2F1  plan-2  C17  0.020
 2F1  plan-2  C18  0.020
 2F1  plan-2  C19  0.020
 2F1  plan-2  H13  0.020
 2F1  plan-2  H14  0.020
 2F1  plan-2  H15  0.020
 2F1  plan-2  H16  0.020
 2F1  plan-3  O    0.020
 2F1  plan-3  C    0.020
 2F1  plan-3  N1   0.020
 2F1  plan-3  C4   0.020
 2F1  plan-3  N2   0.020
 2F1  plan-3  C12  0.020
 2F1  plan-3  H1   0.020
 2F1  plan-3  H6   0.020
 2F1  plan-4  C17  0.020
 2F1  plan-4  C19  0.020
 2F1  plan-4  C20  0.020
 2F1  plan-4  C21  0.020
 2F1  plan-4  H17  0.020
 2F1  plan-4  H18  0.020

