# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 20:12:34 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 1-phenylurea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)Nc1ccccc1
#
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
 PHU  PHU  '1-phenylurea             '  ligand  18  10  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PHU
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
 PHU  C1    C  C     0   0.660  -2.2004  -0.1447   0.0802
 PHU  C2    C  CR6   0   0.375   0.2493   0.2446  -0.0640
 PHU  C3    C  CR16  0  -0.311   0.6977  -1.0670  -0.2353
 PHU  C4    C  CR16  0  -0.345   1.1908   1.2544   0.1556
 PHU  C5    C  CR16  0  -0.246   2.5439   0.9641   0.2066
 PHU  C6    C  CR16  0  -0.248   2.0570  -1.3447  -0.1729
 PHU  C7    C  CR16  0  -0.277   2.9897  -0.3414   0.0473
 PHU  N1    N  NH1   0  -0.762  -1.0891   0.6299  -0.1442
 PHU  N2    N  NH2   0  -0.842  -3.3656   0.5462  -0.0006
 PHU  O1    O  O     0  -0.514  -2.1525  -1.3332   0.3587
 PHU  H3    H  HCR6  0   0.271   0.0023  -1.8692  -0.4225
 PHU  H4    H  HCR6  0   0.265   0.8568   2.2768   0.2910
 PHU  H5    H  HCR6  0   0.257   3.2510   1.7657   0.3773
 PHU  H6    H  HCR6  0   0.255   2.3855  -2.3673  -0.3093
 PHU  H7    H  HCR6  0   0.252   4.0462  -0.5704   0.0900
 PHU  HN1   H  HNH1  0   0.407  -1.2377   1.6247  -0.2175
 PHU  HN2   H  HNH2  0   0.401  -3.4128   1.4395  -0.4619
 PHU  HN2A  H  HNH2  0   0.402  -4.2168   0.0101  -0.0050

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
 PHU  O1  C1    double    1.222  0.020  1.222
 PHU  C1  N2    single    1.357  0.020  1.357
 PHU  C1  N1    single    1.373  0.020  1.373
 PHU  C3  C2    aromatic  1.397  0.020  1.397
 PHU  N1  C2    single    1.395  0.020  1.395
 PHU  C2  C4    aromatic  1.398  0.020  1.398
 PHU  C3  C6    aromatic  1.389  0.020  1.389
 PHU  C3  H3    single    0.930  0.020  1.080
 PHU  C4  C5    aromatic  1.385  0.020  1.385
 PHU  C4  H4    single    0.930  0.020  1.080
 PHU  C7  C5    aromatic  1.389  0.020  1.389
 PHU  C5  H5    single    0.930  0.020  1.080
 PHU  C6  C7    aromatic  1.388  0.020  1.388
 PHU  C6  H6    single    0.930  0.020  1.080
 PHU  C7  H7    single    0.930  0.020  1.080
 PHU  N1  HN1   single    0.860  0.020  1.020
 PHU  N2  HN2   single    0.890  0.020  1.040
 PHU  N2  HN2A  single    0.890  0.020  1.040

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
 PHU  O1    C1  N2   122.86  3.000
 PHU  N2    C1  N1   113.45  3.000
 PHU  O1    C1  N1   123.67  3.000
 PHU  N1    C2  C4   117.10  3.000
 PHU  C4    C2  C3   118.78  3.000
 PHU  N1    C2  C3   124.08  3.000
 PHU  H3    C3  C6   119.37  3.000
 PHU  H3    C3  C2   120.87  3.000
 PHU  C6    C3  C2   119.76  3.000
 PHU  H4    C4  C5   119.62  3.000
 PHU  H4    C4  C2   119.56  3.000
 PHU  C5    C4  C2   120.82  3.000
 PHU  H5    C5  C7   120.31  3.000
 PHU  H5    C5  C4   119.26  3.000
 PHU  C7    C5  C4   120.43  3.000
 PHU  H6    C6  C7   119.93  3.000
 PHU  H6    C6  C3   118.70  3.000
 PHU  C7    C6  C3   121.37  3.000
 PHU  H7    C7  C6   120.65  3.000
 PHU  H7    C7  C5   120.52  3.000
 PHU  C6    C7  C5   118.83  3.000
 PHU  HN1   N1  C2   114.71  3.000
 PHU  HN1   N1  C1   116.68  3.000
 PHU  C2    N1  C1   127.68  3.000
 PHU  HN2A  N2  HN2  115.55  3.000
 PHU  HN2A  N2  C1   117.10  3.000
 PHU  HN2   N2  C1   121.29  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
 PHU  CONST_01  C7    C6  C3  C2    0.00  0.0  0
 PHU  CONST_02  C7    C5  C4  C2    0.00  0.0  0
 PHU  CONST_03  C5    C4  C2  C3    0.00  0.0  0
 PHU  CONST_04  C5    C7  C6  C3    0.00  0.0  0
 PHU  CONST_05  C6    C3  C2  C4    0.00  0.0  0
 PHU  CONST_06  C6    C7  C5  C4    0.00  0.0  0
 PHU  CONST_07  N1    C2  C4  C5  180.00  0.0  0
 PHU  CONST_08  N1    C2  C3  C6  180.00  0.0  0
 PHU  CONST_09  H6    C6  C3  C2  180.00  0.0  0
 PHU  CONST_10  H5    C5  C4  C2  180.00  0.0  0
 PHU  CONST_11  H4    C4  C2  C3  180.00  0.0  0
 PHU  CONST_12  H7    C7  C6  C3  180.00  0.0  0
 PHU  CONST_13  H3    C3  C2  C4  180.00  0.0  0
 PHU  CONST_16  HN1   N1  C2  C3  180.00  0.0  0
 PHU  CONST_17  O1    C1  N1  C2    0.00  0.0  0
 PHU  CONST_18  N2    C1  N1  C2  180.00  0.0  0
 PHU  CONST_20  HN2A  N2  C1  O1    0.00  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
 PHU  plan-1  C2    0.020
 PHU  plan-1  C3    0.020
 PHU  plan-1  C4    0.020
 PHU  plan-1  C5    0.020
 PHU  plan-1  C6    0.020
 PHU  plan-1  C7    0.020
 PHU  plan-1  N1    0.020
 PHU  plan-1  H3    0.020
 PHU  plan-1  H4    0.020
 PHU  plan-1  H5    0.020
 PHU  plan-1  H6    0.020
 PHU  plan-1  H7    0.020
 PHU  plan-2  C1    0.020
 PHU  plan-2  C2    0.020
 PHU  plan-2  N1    0.020
 PHU  plan-2  N2    0.020
 PHU  plan-2  O1    0.020
 PHU  plan-2  HN1   0.020
 PHU  plan-2  HN2   0.020
 PHU  plan-2  HN2A  0.020

