# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 01:05:43 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC
#
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
 0MO  0MO  (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one  ligand  42  20  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0MO
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
 0MO  C1    C  CH3   0  -0.660   4.4444   4.5020  -0.0621
 0MO  N1    N  NR15  0  -0.650  -4.4284   1.2276  -0.3102
 0MO  O1    O  O2    0  -0.470   2.2842   0.0945  -0.0551
 0MO  C2    C  CH2   0  -0.430   3.1723   3.7165  -0.3464
 0MO  N2    N  NR15  0  -0.651  -2.8231   0.3123   0.8804
 0MO  O2    O  O2    0  -0.465   2.8289  -2.3554   0.5121
 0MO  C3    C  CH2   0  -0.450   3.3320   2.2290  -0.0553
 0MO  O3    O  O     0  -0.521  -3.0815   2.6066   0.9636
 0MO  C4    C  CH2   0  -0.169   2.0550   1.4657  -0.3347
 0MO  C5    C  CR6   0   0.334   1.2692  -0.7754  -0.2095
 0MO  C6    C  CR6   0   0.284   1.5671  -2.1175   0.1027
 0MO  C7    C  CH3   0  -0.436   3.1782  -3.6826   0.8444
 0MO  C8    C  CR16  0  -0.369   0.5782  -3.0771  -0.0328
 0MO  C9    C  CR16  0  -0.322  -0.6979  -2.7238  -0.4685
 0MO  C10   C  CR6   0   0.126  -1.0040  -1.4107  -0.7780
 0MO  C11   C  CH2   0  -0.524  -2.3940  -1.0142  -1.1852
 0MO  C12   C  CR15  0  -0.091  -3.3003  -0.7587   0.0269
 0MO  C13   C  CH2   0  -0.282  -4.6715  -0.1983  -0.3764
 0MO  C14   C  CR5   0   0.627  -3.4092   1.5036   0.5555
 0MO  C15   C  CR16  0  -0.456  -0.0040  -0.4411  -0.6431
 0MO  H1    H  HCH3  0   0.219   4.7317   4.4212   0.9878
 0MO  H1A   H  HCH3  0   0.219   5.2785   4.1310  -0.6606
 0MO  H1B   H  HCH3  0   0.229   4.3180   5.5605  -0.2905
 0MO  H41   H  HNR5  0   0.396  -5.1865   1.8847  -0.4002
 0MO  H2    H  HCH2  0   0.220   2.3498   4.1201   0.2517
 0MO  H2A   H  HCH2  0   0.220   2.8823   3.8538  -1.3923
 0MO  HN2   H  HNR5  0   0.393  -1.8839   0.3059   1.2475
 0MO  H3    H  HCH2  0   0.228   4.1440   1.8216  -0.6652
 0MO  H3A   H  HCH2  0   0.228   3.6194   2.0893   0.9910
 0MO  H4    H  HCH2  0   0.219   1.7550   1.5961  -1.3817
 0MO  H4A   H  HCH2  0   0.215   1.2396   1.8513   0.2897
 0MO  H7    H  HCH3  0   0.258   4.2231  -3.6623   1.1442
 0MO  H7A   H  HCH3  0   0.227   2.5815  -4.0659   1.6766
 0MO  H7B   H  HCH3  0   0.227   3.0691  -4.3608  -0.0063
 0MO  H8    H  HCR6  0   0.280   0.7812  -4.1150   0.1944
 0MO  H9    H  HCR6  0   0.247  -1.4517  -3.4958  -0.5648
 0MO  H11   H  HCH2  0   0.251  -2.3708  -0.1178  -1.8113
 0MO  H11A  H  HCH2  0   0.257  -2.8519  -1.8074  -1.7811
 0MO  H12   H  HCR5  0   0.267  -3.4070  -1.6845   0.5950
 0MO  H15   H  HCR6  0   0.277  -0.2406   0.5844  -0.8980
 0MO  H13   H  HCH2  0   0.249  -5.4467  -0.5129   0.3291
 0MO  H22   H  HCH2  0   0.252  -4.9683  -0.5173  -1.3753

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
 0MO  N1   C14   single    1.366  0.020  1.366
 0MO  O1   C5    single    1.346  0.020  1.346
 0MO  O1   C4    single    1.418  0.020  1.418
 0MO  C2   C1    single    1.522  0.020  1.522
 0MO  C2   C3    single    1.524  0.020  1.524
 0MO  N2   C14   single    1.367  0.020  1.367
 0MO  O2   C6    single    1.348  0.020  1.348
 0MO  C3   C4    single    1.514  0.020  1.514
 0MO  C5   C15   aromatic  1.386  0.020  1.386
 0MO  C6   C5    aromatic  1.410  0.020  1.410
 0MO  C6   C8    aromatic  1.385  0.020  1.385
 0MO  C7   O2    single    1.412  0.020  1.412
 0MO  C8   C9    aromatic  1.394  0.020  1.394
 0MO  C9   C10   aromatic  1.383  0.020  1.383
 0MO  C10  C11   single    1.502  0.020  1.502
 0MO  C11  C12   single    1.535  0.020  1.535
 0MO  C12  N2    single    1.450  0.020  1.450
 0MO  C12  C13   single    1.535  0.020  1.535
 0MO  C13  N1    single    1.448  0.020  1.448
 0MO  C14  O3    double    1.221  0.020  1.221
 0MO  C15  C10   aromatic  1.399  0.020  1.399
 0MO  C1   H1    single    0.970  0.020  1.090
 0MO  C1   H1A   single    0.970  0.020  1.090
 0MO  C1   H1B   single    0.970  0.020  1.090
 0MO  N1   H41   single    0.890  0.020  1.040
 0MO  C2   H2    single    0.970  0.020  1.090
 0MO  C2   H2A   single    0.970  0.020  1.090
 0MO  N2   HN2   single    0.890  0.020  1.040
 0MO  C3   H3    single    0.970  0.020  1.090
 0MO  C3   H3A   single    0.970  0.020  1.090
 0MO  C4   H4    single    0.970  0.020  1.090
 0MO  C4   H4A   single    0.970  0.020  1.090
 0MO  C7   H7    single    0.970  0.020  1.090
 0MO  C7   H7A   single    0.970  0.020  1.090
 0MO  C7   H7B   single    0.970  0.020  1.090
 0MO  C8   H8    single    0.930  0.020  1.080
 0MO  C9   H9    single    0.930  0.020  1.080
 0MO  C11  H11   single    0.970  0.020  1.090
 0MO  C11  H11A  single    0.970  0.020  1.090
 0MO  C12  H12   single    0.970  0.020  1.090
 0MO  C15  H15   single    0.930  0.020  1.080
 0MO  C13  H13   single    0.970  0.020  1.090
 0MO  C13  H22   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
 0MO  H1B   C1   H1A  107.68  3.000
 0MO  H1B   C1   H1   107.69  3.000
 0MO  H1A   C1   H1   107.53  3.000
 0MO  H1B   C1   C2   111.41  3.000
 0MO  H1A   C1   C2   111.15  3.000
 0MO  H1    C1   C2   111.19  3.000
 0MO  H41   N1   C14  119.11  3.000
 0MO  H41   N1   C13  120.80  3.000
 0MO  C14   N1   C13  110.69  3.000
 0MO  C5    O1   C4   118.72  3.000
 0MO  H2A   C2   H2   106.08  3.000
 0MO  H2A   C2   C3   109.44  3.000
 0MO  H2    C2   C3   109.53  3.000
 0MO  H2A   C2   C1   109.60  3.000
 0MO  H2    C2   C1   109.62  3.000
 0MO  C3    C2   C1   112.36  3.000
 0MO  HN2   N2   C14  119.43  3.000
 0MO  HN2   N2   C12  121.07  3.000
 0MO  C14   N2   C12  111.27  3.000
 0MO  C7    O2   C6   117.96  3.000
 0MO  H3A   C3   H3   106.90  3.000
 0MO  H3A   C3   C4   109.50  3.000
 0MO  H3    C3   C4   109.60  3.000
 0MO  H3A   C3   C2   109.56  3.000
 0MO  H3    C3   C2   109.55  3.000
 0MO  C4    C3   C2   111.62  3.000
 0MO  H4A   C4   H4   107.36  3.000
 0MO  H4A   C4   C3   110.17  3.000
 0MO  H4    C4   C3   110.30  3.000
 0MO  H4A   C4   O1   110.35  3.000
 0MO  H4    C4   O1   110.33  3.000
 0MO  C3    C4   O1   108.35  3.000
 0MO  C15   C5   C6   119.54  3.000
 0MO  C6    C5   O1   115.51  3.000
 0MO  C15   C5   O1   124.95  3.000
 0MO  C8    C6   C5   119.16  3.000
 0MO  C8    C6   O2   125.18  3.000
 0MO  C5    C6   O2   115.67  3.000
 0MO  H7B   C7   H7A  108.69  3.000
 0MO  H7B   C7   H7   108.78  3.000
 0MO  H7A   C7   H7   108.73  3.000
 0MO  H7B   C7   O2   112.04  3.000
 0MO  H7A   C7   O2   111.94  3.000
 0MO  H7    C7   O2   106.56  3.000
 0MO  H8    C8   C9   118.73  3.000
 0MO  H8    C8   C6   120.69  3.000
 0MO  C9    C8   C6   120.58  3.000
 0MO  H9    C9   C10  120.17  3.000
 0MO  H9    C9   C8   118.96  3.000
 0MO  C10   C9   C8   120.87  3.000
 0MO  C15   C10  C11  120.31  3.000
 0MO  C15   C10  C9   118.55  3.000
 0MO  C11   C10  C9   121.07  3.000
 0MO  H11A  C11  H11  106.96  3.000
 0MO  H11A  C11  C12  107.70  3.000
 0MO  H11   C11  C12  109.16  3.000
 0MO  H11A  C11  C10  110.13  3.000
 0MO  H11   C11  C10  110.61  3.000
 0MO  C12   C11  C10  112.11  3.000
 0MO  H12   C12  C13  111.04  3.000
 0MO  H12   C12  C11  109.12  3.000
 0MO  C13   C12  C11  112.38  3.000
 0MO  H12   C12  N2   110.62  3.000
 0MO  C13   C12  N2   100.31  3.000
 0MO  C11   C12  N2   113.17  3.000
 0MO  H22   C13  H13  108.29  3.000
 0MO  H22   C13  C12  112.16  3.000
 0MO  H13   C13  C12  111.01  3.000
 0MO  H22   C13  N1   112.07  3.000
 0MO  H13   C13  N1   111.87  3.000
 0MO  C12   C13  N1   101.39  3.000
 0MO  O3    C14  N2   126.36  3.000
 0MO  O3    C14  N1   126.51  3.000
 0MO  N2    C14  N1   107.13  3.000
 0MO  H15   C15  C10  118.51  3.000
 0MO  H15   C15  C5   120.19  3.000
 0MO  C10   C15  C5   121.30  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
 0MO  CONST_01  C9   C10  C15  C5     0.00   0.0  0
 0MO  CONST_02  C9   C8   C6   C5     0.00   0.0  0
 0MO  CONST_03  C10  C15  C5   C6     0.00   0.0  0
 0MO  CONST_04  C10  C9   C8   C6     0.00   0.0  0
 0MO  CONST_05  C15  C5   C6   C8     0.00   0.0  0
 0MO  CONST_06  C15  C10  C9   C8     0.00   0.0  0
 0MO  CONST_07  C12  N2   C14  N1     0.00   0.0  0
 0MO  CONST_08  C13  N1   C14  N2     0.00   0.0  0
 0MO  CONST_10  C10  C15  C5   O1   180.00   0.0  0
 0MO  CONST_11  C8   C6   C5   O1   180.00   0.0  0
 0MO  CONST_12  C15  C5   C6   O2   180.00   0.0  0
 0MO  CONST_13  C9   C8   C6   O2   180.00   0.0  0
 0MO  CONST_14  C11  C10  C15  C5   180.00   0.0  0
 0MO  CONST_15  C11  C10  C9   C8   180.00   0.0  0
 0MO  CONST_16  C13  N1   C14  O3   180.00   0.0  0
 0MO  CONST_17  C12  N2   C14  O3   180.00   0.0  0
 0MO  CONST_18  H8   C8   C6   C5   180.00   0.0  0
 0MO  CONST_19  H15  C15  C5   C6   180.00   0.0  0
 0MO  CONST_20  H9   C9   C8   C6   180.00   0.0  0
 0MO  Var_01    C12  C11  C10  C9    84.05  30.0  2
 0MO  Var_02    H13  C13  N1   C14   93.07  30.0  1
 0MO  Var_03    C15  C5   O1   C4     0.83  30.0  2
 0MO  Var_04    C8   C6   O2   C7    -0.66  30.0  2
 0MO  Var_05    H4   C4   O1   C5   -60.43  30.0  3
 0MO  Var_06    H7   C7   O2   C6   179.92  30.0  3
 0MO  Var_07    C4   C3   C2   C1   179.61  30.0  3
 0MO  Var_08    C2   C3   C4   O1   179.41  30.0  1
 0MO  Var_09    H1   C1   C2   C3   -60.77  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
 0MO  chir_01  C12  C11  N2  C13  negativ

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
 0MO  plan-1  O1   0.020
 0MO  plan-1  O2   0.020
 0MO  plan-1  C5   0.020
 0MO  plan-1  C6   0.020
 0MO  plan-1  C8   0.020
 0MO  plan-1  C9   0.020
 0MO  plan-1  C10  0.020
 0MO  plan-1  C11  0.020
 0MO  plan-1  C15  0.020
 0MO  plan-1  H8   0.020
 0MO  plan-1  H9   0.020
 0MO  plan-1  H15  0.020
 0MO  plan-2  N1   0.020
 0MO  plan-2  N2   0.020
 0MO  plan-2  O3   0.020
 0MO  plan-2  C12  0.020
 0MO  plan-2  C13  0.020
 0MO  plan-2  C14  0.020
 0MO  plan-2  H41  0.020
 0MO  plan-2  HN2  0.020

