# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 04:25:59 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: N-{[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)NC[C@H]1CN(C2CCCC2)C(=O)C1
#
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
 8UJ  8UJ  N-{[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl}methanesulfonamide  ligand  37  17  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8UJ
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
 8UJ  N1   N  NC1   0  -0.736   2.6925   0.1095   0.7694
 8UJ  C4   C  CH2   0  -0.560  -0.0693  -0.9675   0.2766
 8UJ  C5   C  CR5   0   0.536  -1.5784  -0.9495   0.1576
 8UJ  C6   C  CH2   0  -0.241  -0.8810   1.2809   0.1492
 8UJ  C7   C  CR15  0  -0.052  -3.3504   0.7661  -0.0837
 8UJ  C8   C  CH2   0  -0.451  -4.3053   0.3788   1.0633
 8UJ  C10  C  CH2   0  -0.437  -5.2751  -0.5056  -0.9341
 8UJ  S1   S  S     0   1.340   4.0563  -0.1964  -0.0901
 8UJ  C2   C  CH2   0  -0.289   1.6310   0.9432   0.2171
 8UJ  C3   C  CR15  0  -0.294   0.2814   0.4533   0.7043
 8UJ  N2   N  NR5   0  -0.479  -1.9804   0.3350   0.1230
 8UJ  C9   C  CH2   0  -0.450  -5.6545   0.1765   0.3794
 8UJ  C11  C  CH2   0  -0.455  -4.0205   0.2460  -1.3843
 8UJ  O2   O  OS    0  -0.675   4.8547  -1.1064   0.7173
 8UJ  O3   O  OS    0  -0.672   3.6446  -0.6020  -1.4265
 8UJ  H1   H  HNC1  0   0.415   2.8805   0.2642   1.7539
 8UJ  H2   H  HCH2  0   0.274   0.2689  -1.7385   0.9671
 8UJ  H3   H  HCH2  0   0.265   0.3507  -1.2051  -0.7072
 8UJ  H4   H  HCH2  0   0.256  -1.1197   2.1386   0.7791
 8UJ  H5   H  HCH2  0   0.235  -0.6641   1.6575  -0.8582
 8UJ  H6   H  HCR5  0   0.258  -3.3000   1.8539  -0.1362
 8UJ  H7   H  HCH2  0   0.236  -3.9859  -0.5585   1.5204
 8UJ  H8   H  HCH2  0   0.235  -4.3236   1.1355   1.8488
 8UJ  H9   H  HCH2  0   0.222  -5.0336  -1.5535  -0.7446
 8UJ  H10  H  HCH2  0   0.226  -6.0726  -0.4783  -1.6775
 8UJ  H11  H  HCH3  0   0.291   5.2004   1.6981   0.7585
 8UJ  H12  H  HCH3  0   0.302   5.8540   1.1487  -0.8066
 8UJ  H13  H  HCH3  0   0.289   4.3321   2.0687  -0.7557
 8UJ  H14  H  HCH2  0   0.262   1.7755   1.9939   0.4860
 8UJ  H15  H  HCH2  0   0.259   1.6621   0.8782  -0.8711
 8UJ  H16  H  HCR5  0   0.269   0.2447   0.5157   1.7962
 8UJ  H17  H  HCH2  0   0.232  -6.3488  -0.4090   0.9838
 8UJ  H18  H  HCH2  0   0.217  -6.1292   1.1411   0.1771
 8UJ  H19  H  HCH2  0   0.232  -4.2999   1.1000  -2.0043
 8UJ  H20  H  HCH2  0   0.240  -3.3489  -0.3699  -1.9810
 8UJ  O1   O  O     0  -0.502  -2.3052  -1.9285   0.0780
 8UJ  C1   C  CH3   0  -0.796   4.9464   1.3370  -0.2352

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
 8UJ  O3   S1   double  1.456  0.020  1.456
 8UJ  O2   S1   double  1.455  0.020  1.455
 8UJ  S1   C1   single  1.779  0.020  1.779
 8UJ  S1   N1   single  1.641  0.020  1.641
 8UJ  N1   C2   single  1.458  0.020  1.458
 8UJ  C8   C9   single  1.526  0.020  1.526
 8UJ  C8   C7   single  1.542  0.020  1.542
 8UJ  C9   C10  single  1.528  0.020  1.528
 8UJ  C2   C3   single  1.516  0.020  1.516
 8UJ  C6   N2   single  1.450  0.020  1.450
 8UJ  C6   C3   single  1.531  0.020  1.531
 8UJ  C4   C3   single  1.525  0.020  1.525
 8UJ  C4   C5   single  1.514  0.020  1.514
 8UJ  N2   C7   single  1.451  0.020  1.451
 8UJ  N2   C5   single  1.346  0.020  1.346
 8UJ  C7   C11  single  1.553  0.020  1.553
 8UJ  C10  C11  single  1.530  0.020  1.530
 8UJ  C5   O1   double  1.222  0.020  1.222
 8UJ  N1   H1   single  0.890  0.020  1.040
 8UJ  C4   H2   single  0.970  0.020  1.090
 8UJ  C4   H3   single  0.970  0.020  1.090
 8UJ  C6   H4   single  0.970  0.020  1.090
 8UJ  C6   H5   single  0.970  0.020  1.090
 8UJ  C7   H6   single  0.970  0.020  1.090
 8UJ  C8   H7   single  0.970  0.020  1.090
 8UJ  C8   H8   single  0.970  0.020  1.090
 8UJ  C10  H9   single  0.970  0.020  1.090
 8UJ  C10  H10  single  0.970  0.020  1.090
 8UJ  C1   H11  single  0.970  0.020  1.090
 8UJ  C1   H12  single  0.970  0.020  1.090
 8UJ  C1   H13  single  0.970  0.020  1.090
 8UJ  C2   H14  single  0.970  0.020  1.090
 8UJ  C2   H15  single  0.970  0.020  1.090
 8UJ  C3   H16  single  0.970  0.020  1.090
 8UJ  C9   H17  single  0.970  0.020  1.090
 8UJ  C9   H18  single  0.970  0.020  1.090
 8UJ  C11  H19  single  0.970  0.020  1.090
 8UJ  C11  H20  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
 8UJ  H1   N1   C2   114.54  3.000
 8UJ  H1   N1   S1   112.51  3.000
 8UJ  C2   N1   S1   120.88  3.000
 8UJ  H3   C4   H2   107.27  3.000
 8UJ  H3   C4   C3   111.45  3.000
 8UJ  H2   C4   C3   114.24  3.000
 8UJ  H3   C4   C5   108.31  3.000
 8UJ  H2   C4   C5   111.59  3.000
 8UJ  C3   C4   C5   103.90  3.000
 8UJ  O1   C5   N2   125.81  3.000
 8UJ  O1   C5   C4   126.05  3.000
 8UJ  N2   C5   C4   108.12  3.000
 8UJ  H5   C6   H4   107.68  3.000
 8UJ  H5   C6   N2   110.92  3.000
 8UJ  H4   C6   N2   110.95  3.000
 8UJ  H5   C6   C3   111.61  3.000
 8UJ  H4   C6   C3   112.45  3.000
 8UJ  N2   C6   C3   103.27  3.000
 8UJ  H6   C7   C11  108.29  3.000
 8UJ  H6   C7   N2   105.05  3.000
 8UJ  C11  C7   N2   115.30  3.000
 8UJ  H6   C7   C8   108.36  3.000
 8UJ  C11  C7   C8   105.76  3.000
 8UJ  N2   C7   C8   113.84  3.000
 8UJ  H8   C8   H7   107.41  3.000
 8UJ  H8   C8   C9   113.57  3.000
 8UJ  H7   C8   C9   109.44  3.000
 8UJ  H8   C8   C7   111.83  3.000
 8UJ  H7   C8   C7   110.25  3.000
 8UJ  C9   C8   C7   104.33  3.000
 8UJ  H10  C10  H9   107.70  3.000
 8UJ  H10  C10  C11  112.75  3.000
 8UJ  H9   C10  C11  109.95  3.000
 8UJ  H10  C10  C9   113.15  3.000
 8UJ  H9   C10  C9   109.52  3.000
 8UJ  C11  C10  C9   103.72  3.000
 8UJ  O3   S1   O2   119.35  3.000
 8UJ  O2   S1   C1   108.04  3.000
 8UJ  O3   S1   C1   107.87  3.000
 8UJ  C1   S1   N1   107.33  3.000
 8UJ  O2   S1   N1   106.38  3.000
 8UJ  O3   S1   N1   107.32  3.000
 8UJ  H15  C2   H14  107.38  3.000
 8UJ  H15  C2   C3   109.07  3.000
 8UJ  H14  C2   C3   110.42  3.000
 8UJ  H15  C2   N1   108.85  3.000
 8UJ  H14  C2   N1   111.09  3.000
 8UJ  C3   C2   N1   109.97  3.000
 8UJ  H16  C3   C2   109.39  3.000
 8UJ  H16  C3   C6   107.79  3.000
 8UJ  C2   C3   C6   112.63  3.000
 8UJ  H16  C3   C4   108.99  3.000
 8UJ  C6   C3   C4   103.14  3.000
 8UJ  C2   C3   C4   114.56  3.000
 8UJ  C7   N2   C6   121.63  3.000
 8UJ  C7   N2   C5   124.68  3.000
 8UJ  C6   N2   C5   113.29  3.000
 8UJ  H18  C9   H17  107.42  3.000
 8UJ  H18  C9   C10  110.02  3.000
 8UJ  H17  C9   C10  113.25  3.000
 8UJ  H18  C9   C8   110.47  3.000
 8UJ  H17  C9   C8   112.68  3.000
 8UJ  C10  C9   C8   103.00  3.000
 8UJ  H20  C11  H19  106.79  3.000
 8UJ  H20  C11  C10  112.89  3.000
 8UJ  H19  C11  C10  109.97  3.000
 8UJ  H20  C11  C7   112.47  3.000
 8UJ  H19  C11  C7   108.91  3.000
 8UJ  C10  C11  C7   105.78  3.000
 8UJ  H13  C1   H12  109.62  3.000
 8UJ  H13  C1   H11  110.22  3.000
 8UJ  H12  C1   H11  110.02  3.000
 8UJ  H13  C1   S1   109.65  3.000
 8UJ  H12  C1   S1   108.11  3.000
 8UJ  H11  C1   S1   109.18  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
 8UJ  CONST_01  C6   N2   C5   C4    0.00   0.0  0
 8UJ  CONST_02  C7   N2   C5   C4  180.00   0.0  0
 8UJ  CONST_03  O1   C5   N2   C6  180.00   0.0  0
 8UJ  CONST_04  O1   C5   N2   C7    0.00   0.0  0
 8UJ  Var_01    C3   C6   N2   C5  -19.56  30.0  1
 8UJ  Var_02    C10  C9   C8   C7   38.70  30.0  1
 8UJ  Var_03    C9   C10  C11  C7   27.80  30.0  1
 8UJ  Var_04    C11  C10  C9   C8  -41.27  30.0  1
 8UJ  Var_05    N2   C5   C4   C3   15.76  30.0  1
 8UJ  Var_06    C3   C2   N1   S1  146.50  30.0  3
 8UJ  Var_07    C2   N1   S1   C1   67.59  30.0  3
 8UJ  Var_08    H11  C1   S1   N1   60.47  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
 8UJ  chir_01  C7  C8  N2  C11  negativ
 8UJ  chir_02  C3  C2  C6  C4   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
 8UJ  plan-1  C4  0.020
 8UJ  plan-1  C5  0.020
 8UJ  plan-1  C6  0.020
 8UJ  plan-1  C7  0.020
 8UJ  plan-1  N2  0.020
 8UJ  plan-1  O1  0.020

