# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 17:24:31 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: N-{1-[(2-aminoethyl)sulfonyl]piperidin-4-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC[S](=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3
#
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
 L0J  L0J  N-{1-[(2-aminoethyl)sulfonyl]piperidin-4-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide  ligand  45  23  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_L0J
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
 L0J  C17  C  CH2   0  -0.457  -1.2764   0.8691  -1.5123
 L0J  C20  C  CH1   0  -0.066  -0.4406   1.3355  -0.3264
 L0J  C22  C  CH2   0  -0.440  -1.1854   1.0833   0.9837
 L0J  C14  C  CH2   0  -0.328  -2.6529   1.5213  -1.4852
 L0J  C25  C  CH2   0  -0.332  -2.5653   1.7296   0.9586
 L0J  C32  C  CR5   0   0.133   3.1885   0.3900   0.0744
 L0J  C33  C  CR15  0  -0.499   4.4884   0.7599   0.4826
 L0J  C35  C  CR5   0   0.507   5.2248  -0.3533   0.2330
 L0J  C38  C  CH1   0  -0.410   6.6396  -0.6568   0.4190
 L0J  C40  C  CH2   0  -0.469   7.3791  -1.5370  -0.5574
 L0J  C43  C  CH2   0  -0.469   7.0926  -2.0403   0.8129
 L0J  N28  N  NH1   0  -0.656   0.8515   0.6825  -0.3429
 L0J  N37  N  N     0  -0.172   3.1561  -0.8316  -0.3752
 L0J  O31  O  O     0  -0.473   2.0453   2.3766   0.5827
 L0J  O36  O  O     0  -0.337   4.4237  -1.2978  -0.2774
 L0J  C04  C  CH2   0  -0.275  -4.7276  -2.5389   0.2490
 L0J  C07  C  CH2   0  -0.623  -3.7147  -1.4016   0.1655
 L0J  N01  N  NH2   0  -0.796  -4.0129  -3.7859   0.4613
 L0J  N13  N  N     0  -0.557  -3.3445   1.3303  -0.2123
 L0J  O11  O  OS    0  -0.669  -5.2331   0.1425  -1.3317
 L0J  O12  O  OS    0  -0.670  -5.2586   0.4765   1.1523
 L0J  S10  S  S     0   1.356  -4.5130   0.1854  -0.0654
 L0J  H1   H  HCH2  0   0.267  -0.7829   1.1346  -2.4492
 L0J  H2   H  HCH2  0   0.238  -1.3764  -0.2214  -1.4995
 L0J  H3   H  HCH1  0   0.255  -0.2688   2.4105  -0.4297
 L0J  H4   H  HCH2  0   0.235  -1.2726   0.0059   1.1510
 L0J  H5   H  HCH2  0   0.262  -0.6201   1.4941   1.8225
 L0J  H6   H  HCH2  0   0.262  -2.5500   2.6000  -1.6323
 L0J  H7   H  HCH2  0   0.283  -3.2686   1.1527  -2.3019
 L0J  H8   H  HCH2  0   0.281  -3.1156   1.4995   1.8684
 L0J  H9   H  HCH2  0   0.264  -2.4643   2.8179   0.9224
 L0J  H10  H  HCR5  0   0.285   4.8206   1.6976   0.8928
 L0J  H11  H  HCH1  0   0.293   7.1916   0.1732   0.8414
 L0J  H12  H  HCH2  0   0.265   6.8202  -1.9538  -1.3852
 L0J  H13  H  HCH2  0   0.271   8.3912  -1.2447  -0.8022
 L0J  H14  H  HCH2  0   0.271   7.9055  -2.0964   1.5242
 L0J  H15  H  HCH2  0   0.265   6.3382  -2.8072   0.9330
 L0J  H16  H  HNH1  0   0.408   0.8897  -0.2799  -0.6462
 L0J  H17  H  HCH2  0   0.243  -5.3858  -2.3706   1.1025
 L0J  H18  H  HCH2  0   0.292  -3.1250  -1.3455   1.0826
 L0J  H19  H  HNH2  0   0.358  -4.6808  -4.5156   0.6738
 L0J  H20  H  HNH2  0   0.347  -3.5632  -4.0693  -0.4004
 L0J  H21  H  HCH2  0   0.223  -5.3562  -2.5336  -0.6485
 L0J  H22  H  HCH2  0   0.290  -3.0325  -1.5405  -0.6758
 L0J  C30  C  C     0   0.543   1.9686   1.2446   0.1313

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
 L0J  O11  S10  double    1.457  0.020  1.457
 L0J  O36  N37  aromatic  1.354  0.020  1.354
 L0J  O36  C35  aromatic  1.340  0.020  1.340
 L0J  N37  C32  aromatic  1.302  0.020  1.302
 L0J  C17  C14  single    1.523  0.020  1.523
 L0J  C17  C20  single    1.524  0.020  1.524
 L0J  C38  C35  single    1.459  0.020  1.459
 L0J  C38  C43  single    1.508  0.020  1.508
 L0J  C38  C40  single    1.508  0.020  1.508
 L0J  C35  C33  aromatic  1.358  0.020  1.358
 L0J  C43  C40  single    1.488  0.020  1.488
 L0J  C14  N13  single    1.461  0.020  1.461
 L0J  S10  N13  single    1.642  0.020  1.642
 L0J  S10  O12  double    1.457  0.020  1.457
 L0J  S10  C07  single    1.791  0.020  1.791
 L0J  N28  C20  single    1.448  0.020  1.448
 L0J  N28  C30  single    1.337  0.020  1.337
 L0J  C32  C33  aromatic  1.412  0.020  1.412
 L0J  C32  C30  single    1.491  0.020  1.491
 L0J  C04  C07  single    1.525  0.020  1.525
 L0J  C04  N01  single    1.453  0.020  1.453
 L0J  N13  C25  single    1.462  0.020  1.462
 L0J  C20  C22  single    1.528  0.020  1.528
 L0J  C30  O31  double    1.221  0.020  1.221
 L0J  C22  C25  single    1.524  0.020  1.524
 L0J  C17  H1   single    0.970  0.020  1.090
 L0J  C17  H2   single    0.970  0.020  1.090
 L0J  C20  H3   single    0.970  0.020  1.090
 L0J  C22  H4   single    0.970  0.020  1.090
 L0J  C22  H5   single    0.970  0.020  1.090
 L0J  C14  H6   single    0.970  0.020  1.090
 L0J  C14  H7   single    0.970  0.020  1.090
 L0J  C25  H8   single    0.970  0.020  1.090
 L0J  C25  H9   single    0.970  0.020  1.090
 L0J  C33  H10  single    0.930  0.020  1.080
 L0J  C38  H11  single    0.970  0.020  1.090
 L0J  C40  H12  single    0.970  0.020  1.090
 L0J  C40  H13  single    0.970  0.020  1.090
 L0J  C43  H14  single    0.970  0.020  1.090
 L0J  C43  H15  single    0.970  0.020  1.090
 L0J  N28  H16  single    0.860  0.020  1.020
 L0J  C04  H17  single    0.970  0.020  1.090
 L0J  C07  H18  single    0.970  0.020  1.090
 L0J  N01  H19  single    0.890  0.020  1.040
 L0J  N01  H20  single    0.890  0.020  1.040
 L0J  C04  H21  single    0.970  0.020  1.090
 L0J  C07  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
 L0J  H2   C17  H1   107.07  3.000
 L0J  H2   C17  C14  110.09  3.000
 L0J  H1   C17  C14  108.64  3.000
 L0J  H2   C17  C20  110.22  3.000
 L0J  H1   C17  C20  110.21  3.000
 L0J  C14  C17  C20  110.53  3.000
 L0J  H3   C20  N28  107.58  3.000
 L0J  H3   C20  C22  108.65  3.000
 L0J  N28  C20  C22  111.74  3.000
 L0J  H3   C20  C17  108.27  3.000
 L0J  C22  C20  C17  110.45  3.000
 L0J  N28  C20  C17  110.03  3.000
 L0J  H5   C22  H4   107.12  3.000
 L0J  H5   C22  C25  108.78  3.000
 L0J  H4   C22  C25  110.36  3.000
 L0J  H5   C22  C20  110.14  3.000
 L0J  H4   C22  C20  109.43  3.000
 L0J  C25  C22  C20  110.93  3.000
 L0J  H7   C14  H6   106.66  3.000
 L0J  H7   C14  N13  110.00  3.000
 L0J  H6   C14  N13  106.90  3.000
 L0J  H7   C14  C17  110.68  3.000
 L0J  H6   C14  C17  109.56  3.000
 L0J  N13  C14  C17  112.78  3.000
 L0J  H9   C25  H8   106.56  3.000
 L0J  H9   C25  N13  107.12  3.000
 L0J  H8   C25  N13  110.02  3.000
 L0J  H9   C25  C22  109.81  3.000
 L0J  H8   C25  C22  110.77  3.000
 L0J  N13  C25  C22  112.33  3.000
 L0J  N37  C32  C33  111.63  3.000
 L0J  C33  C32  C30  126.32  3.000
 L0J  N37  C32  C30  122.05  3.000
 L0J  H10  C33  C35  128.10  3.000
 L0J  H10  C33  C32  128.52  3.000
 L0J  C35  C33  C32  103.38  3.000
 L0J  O36  C35  C38  118.81  3.000
 L0J  C38  C35  C33  132.30  3.000
 L0J  O36  C35  C33  108.89  3.000
 L0J  H11  C38  C43  116.64  3.000
 L0J  H11  C38  C40  116.74  3.000
 L0J  C43  C38  C40   59.10  3.000
 L0J  H11  C38  C35  112.62  3.000
 L0J  C40  C38  C35  120.95  3.000
 L0J  C43  C38  C35  121.02  3.000
 L0J  H13  C40  H12  114.47  3.000
 L0J  H13  C40  C43  118.69  3.000
 L0J  H12  C40  C43  118.34  3.000
 L0J  H13  C40  C38  116.59  3.000
 L0J  H12  C40  C38  117.82  3.000
 L0J  C43  C40  C38   60.44  3.000
 L0J  H15  C43  H14  114.46  3.000
 L0J  H15  C43  C40  118.43  3.000
 L0J  H14  C43  C40  118.59  3.000
 L0J  H15  C43  C38  118.01  3.000
 L0J  H14  C43  C38  116.42  3.000
 L0J  C40  C43  C38   60.46  3.000
 L0J  H16  N28  C30  118.39  3.000
 L0J  H16  N28  C20  117.84  3.000
 L0J  C30  N28  C20  123.49  3.000
 L0J  O36  N37  C32  105.95  3.000
 L0J  N37  O36  C35  110.15  3.000
 L0J  H21  C04  H17  107.10  3.000
 L0J  H21  C04  N01  113.96  3.000
 L0J  H17  C04  N01  108.35  3.000
 L0J  H21  C04  C07  109.42  3.000
 L0J  H17  C04  C07  109.17  3.000
 L0J  N01  C04  C07  108.74  3.000
 L0J  H22  C07  H18  108.44  3.000
 L0J  H22  C07  S10  106.96  3.000
 L0J  H18  C07  S10  107.67  3.000
 L0J  H22  C07  C04  111.23  3.000
 L0J  H18  C07  C04  110.55  3.000
 L0J  S10  C07  C04  111.82  3.000
 L0J  H20  N01  H19  105.67  3.000
 L0J  H20  N01  C04  109.53  3.000
 L0J  H19  N01  C04  108.96  3.000
 L0J  S10  N13  C25  119.86  3.000
 L0J  C25  N13  C14  114.19  3.000
 L0J  S10  N13  C14  120.39  3.000
 L0J  O12  S10  O11  118.63  3.000
 L0J  O12  S10  N13  107.43  3.000
 L0J  O11  S10  N13  107.12  3.000
 L0J  O12  S10  C07  107.29  3.000
 L0J  N13  S10  C07  108.18  3.000
 L0J  O11  S10  C07  107.82  3.000
 L0J  O31  C30  N28  124.97  3.000
 L0J  O31  C30  C32  119.62  3.000
 L0J  N28  C30  C32  115.41  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
 L0J  CONST_01  C35  O36  N37  C32     0.00   0.0  0
 L0J  CONST_02  O36  C35  C33  C32     0.00   0.0  0
 L0J  CONST_03  N37  O36  C35  C33     0.00   0.0  0
 L0J  CONST_04  O36  N37  C32  C33     0.00   0.0  0
 L0J  CONST_05  N37  C32  C33  C35     0.00   0.0  0
 L0J  CONST_06  C38  C35  C33  C32   180.00   0.0  0
 L0J  CONST_07  N37  O36  C35  C38   180.00   0.0  0
 L0J  CONST_08  O36  N37  C32  C30   180.00   0.0  0
 L0J  CONST_09  C35  C33  C32  C30   180.00   0.0  0
 L0J  CONST_10  H10  C33  C35  C38     0.00   0.0  0
 L0J  CONST_11  C32  C30  N28  C20   180.00   0.0  0
 L0J  CONST_12  O31  C30  N28  C20     0.00   0.0  0
 L0J  CONST_13  H16  N28  C30  C32     0.00   0.0  0
 L0J  Var_01    C25  N13  C14  C17    52.76  30.0  1
 L0J  Var_02    N13  C14  C17  C20   -53.46  30.0  1
 L0J  Var_03    N13  C25  C22  C20    53.20  30.0  1
 L0J  Var_04    C14  N13  C25  C22   -52.43  30.0  1
 L0J  Var_05    C43  C38  C35  C33   145.14  30.0  1
 L0J  Var_06    C40  C43  C38  C35   109.85  30.0  1
 L0J  Var_07    O11  S10  N13  C14   -35.87  30.0  2
 L0J  Var_08    N28  C30  C32  C33   178.51  30.0  2
 L0J  Var_09    N13  S10  C07  C04  -177.43  30.0  1
 L0J  Var_10    S10  C07  C04  N01  -178.91  30.0  3
 L0J  Var_11    H19  N01  C04  C07   170.47  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
 L0J  chir_01  C20  C17  N28  C22  positiv
 L0J  chir_02  C38  C35  C43  C40  both

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
 L0J  plan-1  C32  0.020
 L0J  plan-1  C33  0.020
 L0J  plan-1  C35  0.020
 L0J  plan-1  C38  0.020
 L0J  plan-1  N37  0.020
 L0J  plan-1  O36  0.020
 L0J  plan-1  H10  0.020
 L0J  plan-1  C30  0.020
 L0J  plan-2  C20  0.020
 L0J  plan-2  C32  0.020
 L0J  plan-2  N28  0.020
 L0J  plan-2  O31  0.020
 L0J  plan-2  H16  0.020
 L0J  plan-2  C30  0.020

