# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:24:31 2021
#   Inital geometry file: a 50 line input string
#   Ligand name: N-[(furan-2-yl)methyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)NCc1occc1
#
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
 WUJ  WUJ  N-[(furan-2-yl)methyl]urea  ligand  18  10  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WUJ
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
 WUJ  N01  N  NH2   0  -0.842  37.1798  -79.4334   6.6337
 WUJ  C02  C  C     0   0.668  38.3607  -78.7532   6.6612
 WUJ  N03  N  NH1   0  -0.649  39.3851  -79.4055   7.2710
 WUJ  C04  C  CH2   0  -0.400  40.6755  -78.7830   7.4465
 WUJ  C05  C  CR5   0   0.369  40.7125  -77.7567   8.5248
 WUJ  C06  C  CR15  0  -0.372  40.9209  -76.4186   8.5118
 WUJ  C07  C  CR15  0  -0.336  40.8381  -75.9830   9.8708
 WUJ  C08  C  CR15  0  -0.013  40.5799  -77.0926  10.5999
 WUJ  O09  O  O     0  -0.412  40.5047  -78.1735   9.7944
 WUJ  O10  O  O     0  -0.535  38.5063  -77.6610   6.1248
 WUJ  H1   H  HNH2  0   0.394  36.3600  -78.9007   6.3971
 WUJ  H2   H  HNH2  0   0.392  37.0193  -80.1986   7.2675
 WUJ  H3   H  HNH1  0   0.398  39.2047  -80.2547   7.7793
 WUJ  H4   H  HCH2  0   0.276  41.3930  -79.5783   7.6566
 WUJ  H5   H  HCH2  0   0.267  40.9939  -78.3130   6.5167
 WUJ  H6   H  HCR5  0   0.258  41.1059  -75.8142   7.6384
 WUJ  H7   H  HCR5  0   0.260  40.9506  -74.9795  10.2480
 WUJ  H8   H  HCR5  0   0.276  40.4324  -77.2625  11.6542

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
 WUJ  O10  C02  double    1.226  0.020  1.226
 WUJ  C02  N01  single    1.363  0.020  1.363
 WUJ  C02  N03  single    1.359  0.020  1.359
 WUJ  C04  N03  single    1.443  0.020  1.443
 WUJ  C04  C05  single    1.489  0.020  1.489
 WUJ  C05  C06  aromatic  1.354  0.020  1.354
 WUJ  C05  O09  aromatic  1.352  0.020  1.352
 WUJ  C06  C07  aromatic  1.430  0.020  1.430
 WUJ  O09  C08  aromatic  1.350  0.020  1.350
 WUJ  C07  C08  aromatic  1.353  0.020  1.353
 WUJ  N01  H1   single    0.890  0.020  1.040
 WUJ  N01  H2   single    0.890  0.020  1.040
 WUJ  N03  H3   single    0.860  0.020  1.020
 WUJ  C04  H4   single    0.970  0.020  1.090
 WUJ  C04  H5   single    0.970  0.020  1.090
 WUJ  C06  H6   single    0.930  0.020  1.080
 WUJ  C07  H7   single    0.930  0.020  1.080
 WUJ  C08  H8   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
 WUJ  H2   N01  H1   114.89  3.000
 WUJ  H2   N01  C02  120.31  3.000
 WUJ  H1   N01  C02  116.52  3.000
 WUJ  O10  C02  N03  122.32  3.000
 WUJ  N03  C02  N01  115.00  3.000
 WUJ  O10  C02  N01  122.60  3.000
 WUJ  H3   N03  C04  117.58  3.000
 WUJ  H3   N03  C02  119.78  3.000
 WUJ  C04  N03  C02  121.43  3.000
 WUJ  H5   C04  H4   106.65  3.000
 WUJ  H5   C04  C05  108.27  3.000
 WUJ  H4   C04  C05  110.27  3.000
 WUJ  H5   C04  N03  110.09  3.000
 WUJ  H4   C04  N03  107.26  3.000
 WUJ  C05  C04  N03  114.05  3.000
 WUJ  O09  C05  C06  109.71  3.000
 WUJ  O09  C05  C04  117.62  3.000
 WUJ  C06  C05  C04  132.67  3.000
 WUJ  H6   C06  C07  127.54  3.000
 WUJ  H6   C06  C05  126.02  3.000
 WUJ  C07  C06  C05  106.43  3.000
 WUJ  H7   C07  C08  126.52  3.000
 WUJ  H7   C07  C06  127.60  3.000
 WUJ  C08  C07  C06  105.88  3.000
 WUJ  H8   C08  O09  116.73  3.000
 WUJ  H8   C08  C07  133.05  3.000
 WUJ  O09  C08  C07  110.23  3.000
 WUJ  C08  O09  C05  107.75  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
 WUJ  CONST_01  C08  C07  C06  C05     0.00   0.0  0
 WUJ  CONST_02  C07  C08  O09  C05     0.00   0.0  0
 WUJ  CONST_03  C08  O09  C05  C06     0.00   0.0  0
 WUJ  CONST_04  O09  C08  C07  C06     0.00   0.0  0
 WUJ  CONST_05  O09  C05  C06  C07     0.00   0.0  0
 WUJ  CONST_06  C07  C06  C05  C04   180.00   0.0  0
 WUJ  CONST_07  C08  O09  C05  C04   180.00   0.0  0
 WUJ  CONST_08  H7   C07  C06  C05   180.00   0.0  0
 WUJ  CONST_09  H8   C08  O09  C05   180.00   0.0  0
 WUJ  CONST_10  H6   C06  C07  C08   180.00   0.0  0
 WUJ  CONST_11  O10  C02  N03  C04     0.00   0.0  0
 WUJ  CONST_12  C04  N03  C02  N01   180.00   0.0  0
 WUJ  CONST_15  H3   N03  C02  O10   180.00   0.0  0
 WUJ  Var_01    C06  C05  C04  N03  -115.24  30.0  2
 WUJ  Var_02    C05  C04  N03  C02    75.15  30.0  1

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
 WUJ  plan-1  C04  0.020
 WUJ  plan-1  C05  0.020
 WUJ  plan-1  C06  0.020
 WUJ  plan-1  C07  0.020
 WUJ  plan-1  C08  0.020
 WUJ  plan-1  O09  0.020
 WUJ  plan-1  H6   0.020
 WUJ  plan-1  H7   0.020
 WUJ  plan-1  H8   0.020
 WUJ  plan-2  N01  0.020
 WUJ  plan-2  C02  0.020
 WUJ  plan-2  N03  0.020
 WUJ  plan-2  C04  0.020
 WUJ  plan-2  O10  0.020
 WUJ  plan-2  H1   0.020
 WUJ  plan-2  H2   0.020
 WUJ  plan-2  H3   0.020

