# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 10:03:14 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 1,3-diphenylurea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1ccccc1)Nc2ccccc2
#
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
 BSU  BSU  '1,3-diphenylurea         '  ligand  28  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BSU
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
 BSU  N7    N  NH1   0  -0.785   0.7028   0.0668   1.1448
 BSU  C8    C  C     0   0.722  -0.0546   0.0131   0.0052
 BSU  N9    N  NH1   0  -0.786   0.7134  -0.0663  -1.1264
 BSU  O11   O  O     0  -0.494  -1.2717   0.0329  -0.0015
 BSU  C5    C  CR6   0   0.369   0.2382   0.1147   2.4621
 BSU  C4    C  CR16  0  -0.341   1.0799  -0.3922   3.4552
 BSU  C3    C  CR16  0  -0.246   0.7099  -0.3422   4.7891
 BSU  C2    C  CR16  0  -0.274  -0.5117   0.2047   5.1587
 BSU  C1    C  CR16  0  -0.250  -1.3468   0.7112   4.1731
 BSU  C6    C  CR16  0  -0.303  -0.9836   0.6783   2.8334
 BSU  C10   C  CR6   0   0.368   0.2554  -0.1011  -2.4469
 BSU  C16   C  CR16  0  -0.340   1.1083   0.3980  -3.4340
 BSU  C15   C  CR16  0  -0.246   0.7435   0.3588  -4.7697
 BSU  C14   C  CR16  0  -0.274  -0.4840  -0.1693  -5.1470
 BSU  C13   C  CR16  0  -0.250  -1.3304  -0.6684  -4.1670
 BSU  C12   C  CR16  0  -0.302  -0.9725  -0.6461  -2.8257
 BSU  H22   H  HNH1  0   0.411   1.6915  -0.1076   1.0514
 BSU  H23   H  HNH1  0   0.411   1.7063   0.0827  -1.0256
 BSU  H41   H  HCR6  0   0.267   2.0315  -0.8308   3.1784
 BSU  H31   H  HCR6  0   0.258   1.3809  -0.7388   5.5403
 BSU  H21   H  HCR6  0   0.254  -0.8056   0.2406   6.1992
 BSU  H11   H  HCR6  0   0.257  -2.2979   1.1507   4.4452
 BSU  H61   H  HCR6  0   0.269  -1.6482   1.0975   2.0949
 BSU  H161  H  HCR6  0   0.267   2.0645   0.8221  -3.1509
 BSU  H151  H  HCR6  0   0.258   1.4229   0.7499  -5.5162
 BSU  H141  H  HCR6  0   0.254  -0.7741  -0.1964  -6.1888
 BSU  H131  H  HCR6  0   0.257  -2.2859  -1.0941  -4.4451
 BSU  H121  H  HCR6  0   0.269  -1.6462  -1.0598  -2.0922

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
 BSU  N7   C8    single    1.369  0.020  1.369
 BSU  N7   C5    single    1.398  0.020  1.398
 BSU  N7   H22   single    0.860  0.020  1.020
 BSU  C8   N9    single    1.370  0.020  1.370
 BSU  C8   O11   double    1.217  0.020  1.217
 BSU  N9   C10   single    1.398  0.020  1.398
 BSU  N9   H23   single    0.860  0.020  1.020
 BSU  C5   C4    aromatic  1.397  0.020  1.397
 BSU  C5   C6    aromatic  1.396  0.020  1.396
 BSU  C4   C3    aromatic  1.385  0.020  1.385
 BSU  C4   H41   single    0.930  0.020  1.080
 BSU  C3   C2    aromatic  1.389  0.020  1.389
 BSU  C3   H31   single    0.930  0.020  1.080
 BSU  C2   C1    aromatic  1.388  0.020  1.388
 BSU  C2   H21   single    0.930  0.020  1.080
 BSU  C1   C6    aromatic  1.388  0.020  1.388
 BSU  C1   H11   single    0.930  0.020  1.080
 BSU  C6   H61   single    0.930  0.020  1.080
 BSU  C10  C16   aromatic  1.397  0.020  1.397
 BSU  C10  C12   aromatic  1.396  0.020  1.396
 BSU  C16  C15   aromatic  1.385  0.020  1.385
 BSU  C16  H161  single    0.930  0.020  1.080
 BSU  C15  C14   aromatic  1.389  0.020  1.389
 BSU  C15  H151  single    0.930  0.020  1.080
 BSU  C14  C13   aromatic  1.388  0.020  1.388
 BSU  C14  H141  single    0.930  0.020  1.080
 BSU  C13  C12   aromatic  1.388  0.020  1.388
 BSU  C13  H131  single    0.930  0.020  1.080
 BSU  C12  H121  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
 BSU  H22   N7   C5   114.79  3.000
 BSU  H22   N7   C8   117.29  3.000
 BSU  C5    N7   C8   127.00  3.000
 BSU  O11   C8   N9   123.84  3.000
 BSU  O11   C8   N7   123.85  3.000
 BSU  N9    C8   N7   112.31  3.000
 BSU  H23   N9   C10  114.85  3.000
 BSU  H23   N9   C8   117.43  3.000
 BSU  C10   N9   C8   126.73  3.000
 BSU  C6    C5   C4   119.00  3.000
 BSU  C6    C5   N7   123.75  3.000
 BSU  C4    C5   N7   117.21  3.000
 BSU  H41   C4   C3   119.68  3.000
 BSU  H41   C4   C5   119.62  3.000
 BSU  C3    C4   C5   120.70  3.000
 BSU  H31   C3   C2   120.32  3.000
 BSU  H31   C3   C4   119.31  3.000
 BSU  C2    C3   C4   120.37  3.000
 BSU  H21   C2   C1   120.50  3.000
 BSU  H21   C2   C3   120.54  3.000
 BSU  C1    C2   C3   118.96  3.000
 BSU  H11   C1   C6   118.82  3.000
 BSU  H11   C1   C2   119.90  3.000
 BSU  C6    C1   C2   121.29  3.000
 BSU  H61   C6   C1   119.36  3.000
 BSU  H61   C6   C5   120.95  3.000
 BSU  C1    C6   C5   119.68  3.000
 BSU  C12   C10  C16  119.00  3.000
 BSU  C12   C10  N9   123.66  3.000
 BSU  C16   C10  N9   117.30  3.000
 BSU  H161  C16  C15  119.69  3.000
 BSU  H161  C16  C10  119.61  3.000
 BSU  C15   C16  C10  120.70  3.000
 BSU  H151  C15  C14  120.33  3.000
 BSU  H151  C15  C16  119.30  3.000
 BSU  C14   C15  C16  120.37  3.000
 BSU  H141  C14  C13  120.50  3.000
 BSU  H141  C14  C15  120.54  3.000
 BSU  C13   C14  C15  118.95  3.000
 BSU  H131  C13  C12  118.82  3.000
 BSU  H131  C13  C14  119.89  3.000
 BSU  C12   C13  C14  121.28  3.000
 BSU  H121  C12  C13  119.34  3.000
 BSU  H121  C12  C10  120.98  3.000
 BSU  C13   C12  C10  119.68  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
 BSU  CONST_01  C2    C3   C4   C5     0.00  0.0  0
 BSU  CONST_02  C2    C1   C6   C5     0.00  0.0  0
 BSU  CONST_03  C1    C6   C5   C4     0.00  0.0  0
 BSU  CONST_04  C1    C2   C3   C4     0.00  0.0  0
 BSU  CONST_05  C6    C5   C4   C3     0.00  0.0  0
 BSU  CONST_06  C6    C1   C2   C3     0.00  0.0  0
 BSU  CONST_07  C14   C15  C16  C10    0.00  0.0  0
 BSU  CONST_08  C14   C13  C12  C10    0.00  0.0  0
 BSU  CONST_09  C13   C12  C10  C16    0.00  0.0  0
 BSU  CONST_10  C13   C14  C15  C16    0.00  0.0  0
 BSU  CONST_11  C12   C10  C16  C15    0.00  0.0  0
 BSU  CONST_12  C12   C13  C14  C15    0.00  0.0  0
 BSU  CONST_13  C3    C4   C5   N7   180.00  0.0  0
 BSU  CONST_14  C1    C6   C5   N7   180.00  0.0  0
 BSU  CONST_15  C15   C16  C10  N9   180.00  0.0  0
 BSU  CONST_16  C13   C12  C10  N9   180.00  0.0  0
 BSU  CONST_17  H31   C3   C4   C5   180.00  0.0  0
 BSU  CONST_18  H11   C1   C6   C5   180.00  0.0  0
 BSU  CONST_19  H61   C6   C5   C4   180.00  0.0  0
 BSU  CONST_20  H21   C2   C3   C4   180.00  0.0  0
 BSU  CONST_21  H41   C4   C3   C2   180.00  0.0  0
 BSU  CONST_22  H151  C15  C16  C10  180.00  0.0  0
 BSU  CONST_23  H131  C13  C12  C10  180.00  0.0  0
 BSU  CONST_24  H121  C12  C10  C16  180.00  0.0  0
 BSU  CONST_25  H141  C14  C15  C16  180.00  0.0  0
 BSU  CONST_26  H161  C16  C15  C14  180.00  0.0  0
 BSU  CONST_33  C5    N7   C8   O11    0.00  0.0  0
 BSU  CONST_34  C10   N9   C8   O11    0.00  0.0  0
 BSU  CONST_35  C10   N9   C8   N7   180.00  0.0  0
 BSU  CONST_36  C5    N7   C8   N9   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
 BSU  plan-1  N7    0.020
 BSU  plan-1  C5    0.020
 BSU  plan-1  C4    0.020
 BSU  plan-1  C3    0.020
 BSU  plan-1  C2    0.020
 BSU  plan-1  C1    0.020
 BSU  plan-1  C6    0.020
 BSU  plan-1  H41   0.020
 BSU  plan-1  H31   0.020
 BSU  plan-1  H21   0.020
 BSU  plan-1  H11   0.020
 BSU  plan-1  H61   0.020
 BSU  plan-2  N9    0.020
 BSU  plan-2  C10   0.020
 BSU  plan-2  C16   0.020
 BSU  plan-2  C15   0.020
 BSU  plan-2  C14   0.020
 BSU  plan-2  C13   0.020
 BSU  plan-2  C12   0.020
 BSU  plan-2  H161  0.020
 BSU  plan-2  H151  0.020
 BSU  plan-2  H141  0.020
 BSU  plan-2  H131  0.020
 BSU  plan-2  H121  0.020
 BSU  plan-3  N7    0.020
 BSU  plan-3  C8    0.020
 BSU  plan-3  N9    0.020
 BSU  plan-3  O11   0.020
 BSU  plan-3  C5    0.020
 BSU  plan-3  C10   0.020
 BSU  plan-3  H22   0.020
 BSU  plan-3  H23   0.020

