# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 14:16:00 2021
#   Inital geometry file: a 72 line input string
#   Ligand name: N-[(2S)-2-hydroxypropyl]-N'-phenylurea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)CNC(=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
 M0J  M0J  N-[(2S)-2-hydroxypropyl]-N'-phenylurea  ligand  28  14  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M0J
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
 M0J  N1   N  NH1   0  -0.789   -6.0120   -9.6863  -17.4560
 M0J  C4   C  CR6   0   0.376   -5.0651  -10.1604  -16.5520
 M0J  C5   C  CR16  0  -0.356   -4.6305  -11.4785  -16.7375
 M0J  C6   C  CR16  0  -0.244   -3.6953  -12.0461  -15.8904
 M0J  C7   C  CR16  0  -0.280   -3.1649  -11.3152  -14.8347
 M0J  C8   C  CR16  0  -0.244   -3.5945  -10.0101  -14.6475
 M0J  O    O  O     0  -0.519   -6.2887   -7.5145  -16.7928
 M0J  C3   C  C     0   0.736   -6.5421   -8.4226  -17.5693
 M0J  N    N  NH1   0  -0.678   -7.3427   -8.2787  -18.6551
 M0J  C2   C  CH2   0  -0.289   -8.2122   -7.1442  -18.8405
 M0J  C1   C  CH1   0   0.035   -9.6453   -7.4108  -18.3981
 M0J  O1   O  OH1   0  -0.664   -9.6100   -7.7388  -17.0258
 M0J  C    C  CH3   0  -0.692  -10.5253   -6.2023  -18.6787
 M0J  C9   C  CR16  0  -0.324   -4.5346   -9.4263  -15.4875
 M0J  H1   H  HNH1  0   0.406   -6.3063  -10.3657  -18.1406
 M0J  H2   H  HCR6  0   0.265   -5.0337  -12.0643  -17.5559
 M0J  H3   H  HCR6  0   0.256   -3.3800  -13.0673  -16.0610
 M0J  H4   H  HCR6  0   0.251   -2.4328  -11.7566  -14.1716
 M0J  H5   H  HCR6  0   0.254   -3.1947   -9.4229  -13.8303
 M0J  H6   H  HNH1  0   0.393   -7.5458   -9.0883  -19.2197
 M0J  H7   H  HCH2  0   0.245   -7.8050   -6.2934  -18.2939
 M0J  H8   H  HCH2  0   0.249   -8.2170   -6.8725  -19.8980
 M0J  H9   H  HCH1  0   0.198  -10.0262   -8.2607  -18.9846
 M0J  H10  H  HOH1  0   0.450  -10.4981   -7.9903  -16.7544
 M0J  H11  H  HCH3  0   0.237  -11.5551   -6.3862  -18.3678
 M0J  H12  H  HCH3  0   0.226  -10.1634   -5.3189  -18.1486
 M0J  H13  H  HCH3  0   0.227  -10.5421   -5.9730  -19.7450
 M0J  H14  H  HCR6  0   0.277   -4.8486   -8.4120  -15.3076

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
 M0J  N   C2   single    1.441  0.020  1.441
 M0J  N   C3   single    1.357  0.020  1.357
 M0J  C2  C1   single    1.523  0.020  1.523
 M0J  C   C1   single    1.521  0.020  1.521
 M0J  C1  O1   single    1.411  0.020  1.411
 M0J  N1  C3   single    1.375  0.020  1.375
 M0J  N1  C4   single    1.392  0.020  1.392
 M0J  C3  O    double    1.221  0.020  1.221
 M0J  C4  C5   aromatic  1.400  0.020  1.400
 M0J  C4  C9   aromatic  1.398  0.020  1.398
 M0J  C5  C6   aromatic  1.384  0.020  1.384
 M0J  C9  C8   aromatic  1.389  0.020  1.389
 M0J  C6  C7   aromatic  1.389  0.020  1.389
 M0J  C8  C7   aromatic  1.387  0.020  1.387
 M0J  N1  H1   single    0.860  0.020  1.020
 M0J  C5  H2   single    0.930  0.020  1.080
 M0J  C6  H3   single    0.930  0.020  1.080
 M0J  C7  H4   single    0.930  0.020  1.080
 M0J  C8  H5   single    0.930  0.020  1.080
 M0J  N   H6   single    0.860  0.020  1.020
 M0J  C2  H7   single    0.970  0.020  1.090
 M0J  C2  H8   single    0.970  0.020  1.090
 M0J  C1  H9   single    0.970  0.020  1.090
 M0J  O1  H10  single    0.850  0.020  0.980
 M0J  C   H11  single    0.970  0.020  1.090
 M0J  C   H12  single    0.970  0.020  1.090
 M0J  C   H13  single    0.970  0.020  1.090
 M0J  C9  H14  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
 M0J  H1   N1  C3   116.79  3.000
 M0J  H1   N1  C4   114.19  3.000
 M0J  C3   N1  C4   128.95  3.000
 M0J  C9   C4  C5   118.53  3.000
 M0J  C9   C4  N1   125.01  3.000
 M0J  C5   C4  N1   116.46  3.000
 M0J  H2   C5  C6   119.46  3.000
 M0J  H2   C5  C4   119.55  3.000
 M0J  C6   C5  C4   120.99  3.000
 M0J  H3   C6  C7   120.33  3.000
 M0J  H3   C6  C5   119.18  3.000
 M0J  C7   C6  C5   120.50  3.000
 M0J  H4   C7  C8   120.72  3.000
 M0J  H4   C7  C6   120.63  3.000
 M0J  C8   C7  C6   118.65  3.000
 M0J  H5   C8  C9   118.57  3.000
 M0J  H5   C8  C7   119.86  3.000
 M0J  C9   C8  C7   121.57  3.000
 M0J  N    C3  O    123.53  3.000
 M0J  O    C3  N1   123.43  3.000
 M0J  N    C3  N1   113.01  3.000
 M0J  H6   N   C2   116.02  3.000
 M0J  H6   N   C3   118.82  3.000
 M0J  C2   N   C3   122.85  3.000
 M0J  H8   C2  H7   107.04  3.000
 M0J  H8   C2  C1   108.70  3.000
 M0J  H7   C2  C1   110.02  3.000
 M0J  H8   C2  N    108.85  3.000
 M0J  H7   C2  N    108.93  3.000
 M0J  C1   C2  N    113.11  3.000
 M0J  H9   C1  C    108.37  3.000
 M0J  H9   C1  O1   110.32  3.000
 M0J  C    C1  O1   112.24  3.000
 M0J  H9   C1  C2   107.81  3.000
 M0J  O1   C1  C2   107.42  3.000
 M0J  C    C1  C2   110.59  3.000
 M0J  H10  O1  C1   108.17  3.000
 M0J  H13  C   H12  108.04  3.000
 M0J  H13  C   H11  107.42  3.000
 M0J  H12  C   H11  108.11  3.000
 M0J  H13  C   C1   110.87  3.000
 M0J  H12  C   C1   111.19  3.000
 M0J  H11  C   C1   111.06  3.000
 M0J  H14  C9  C8   119.48  3.000
 M0J  H14  C9  C4   120.74  3.000
 M0J  C8   C9  C4   119.77  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
 M0J  CONST_01  C7   C6  C5  C4    0.00   0.0  0
 M0J  CONST_02  C7   C8  C9  C4    0.00   0.0  0
 M0J  CONST_03  C8   C9  C4  C5    0.00   0.0  0
 M0J  CONST_04  C8   C7  C6  C5    0.00   0.0  0
 M0J  CONST_05  C9   C4  C5  C6    0.00   0.0  0
 M0J  CONST_06  C9   C8  C7  C6    0.00   0.0  0
 M0J  CONST_07  C6   C5  C4  N1  180.00   0.0  0
 M0J  CONST_08  C8   C9  C4  N1  180.00   0.0  0
 M0J  CONST_09  H3   C6  C5  C4  180.00   0.0  0
 M0J  CONST_10  H5   C8  C9  C4  180.00   0.0  0
 M0J  CONST_11  H14  C9  C4  C5  180.00   0.0  0
 M0J  CONST_12  H4   C7  C6  C5  180.00   0.0  0
 M0J  CONST_13  H2   C5  C6  C7  180.00   0.0  0
 M0J  CONST_14  C3   N1  C4  C5  180.00   0.0  0
 M0J  CONST_15  C9   C4  N1  C3    0.00   0.0  0
 M0J  CONST_16  H1   N1  C4  C5    0.00   0.0  0
 M0J  CONST_17  O    C3  N1  C4    0.00   0.0  0
 M0J  CONST_18  N    C3  N1  C4  180.00   0.0  0
 M0J  CONST_19  C2   N   C3  O     0.00   0.0  0
 M0J  CONST_20  C2   N   C3  N1  180.00   0.0  0
 M0J  CONST_21  H6   N   C3  O   180.00   0.0  0
 M0J  Var_01    C1   C2  N   C3  -96.79  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 M0J  chir_01  C1  C2  C  O1  positiv

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
 M0J  plan-1  N1   0.020
 M0J  plan-1  C4   0.020
 M0J  plan-1  C5   0.020
 M0J  plan-1  C6   0.020
 M0J  plan-1  C7   0.020
 M0J  plan-1  C8   0.020
 M0J  plan-1  C9   0.020
 M0J  plan-1  H2   0.020
 M0J  plan-1  H3   0.020
 M0J  plan-1  H4   0.020
 M0J  plan-1  H5   0.020
 M0J  plan-1  H14  0.020
 M0J  plan-2  N1   0.020
 M0J  plan-2  C4   0.020
 M0J  plan-2  O    0.020
 M0J  plan-2  C3   0.020
 M0J  plan-2  N    0.020
 M0J  plan-2  C2   0.020
 M0J  plan-2  H1   0.020
 M0J  plan-2  H6   0.020

