# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 19:35:24 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 5-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1H-1,2,4-triazole-3-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N1CC[C@H](N[S](=O)(=O)c2n[nH]c(n2)c3sc(Cl)cc3)C1=O)C(=O)N4CCOCC4
#
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
 G15  G15  5-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1H-1,2,4-triazole-3-sulfonamide  ligand  52  31  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G15
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
 G15  O26   O   O     0  -0.485   2.5218  -4.3224  -3.1933
 G15  C23   C   C     0   0.572   1.3865  -4.2272  -2.7515
 G15  N25   N   NT    0  -0.459   0.3242  -4.7930  -3.3586
 G15  C27   C   CH2   0  -0.340   0.5012  -5.6671  -4.5084
 G15  C29   C   CH2   0  -0.184   0.0252  -7.0652  -4.1506
 G15  O31   O   O2    0  -0.475  -1.3105  -7.0605  -3.6938
 G15  C30   C   CH2   0  -0.173  -1.4822  -6.2125  -2.5859
 G15  C28   C   CH2   0  -0.346  -1.0549  -4.7885  -2.9008
 G15  C22   C   CH1   0  -0.258   1.1370  -3.4630  -1.4440
 G15  C24   C   CH3   0  -0.641   2.3033  -2.5519  -1.0950
 G15  N19   N   NT    0  -0.465   0.8788  -4.4212  -0.3844
 G15  C21   C   CH2   0  -0.289   1.7359  -5.5718  -0.1504
 G15  C18   C   CH2   0  -0.481   1.3669  -6.0031   1.2697
 G15  C17   C   C     0   0.592  -0.1072  -4.2696   0.5194
 G15  O20   O   O     0  -0.470  -0.9360  -3.3781   0.5360
 G15  C16   C   CH1   0  -0.252  -0.0363  -5.4489   1.4937
 G15  N13   N   NC1   0  -0.740  -1.0641  -6.4369   1.1997
 G15  S11   S   S     0   1.387  -2.5560  -6.4050   1.8615
 G15  O14   O   OS    0  -0.638  -2.4188  -6.1433   3.2786
 G15  O15   O   OS    0  -0.641  -3.2343  -7.5862   1.3693
 G15  C7    C   CR5   0   0.083  -3.3776  -5.0059   1.1704
 G15  N2    N   N     0  -0.193  -3.7125  -3.9706   1.8918
 G15  N3    N   NR15  0  -0.491  -4.2289  -3.1581   0.9791
 G15  N1    N   N     0  -0.448  -3.6464  -4.9192  -0.1394
 G15  C1    C   CR5   0   0.557  -4.1855  -3.7211  -0.2386
 G15  C2    C   CR5   0  -0.260  -4.6596  -3.1159  -1.4564
 G15  C5    C   CR15  0  -0.219  -5.0783  -1.8351  -1.6818
 G15  C9    C   CR15  0  -0.109  -5.4677  -1.6105  -3.0233
 G15  C10   C   CR5   0  -0.252  -5.3309  -2.7340  -3.7787
 G15  S6    S   S2    0   0.333  -4.7368  -4.0749  -2.8870
 G15  CL    CL  CL    0  -0.060  -5.6828  -2.9016  -5.4359
 G15  H22   H   HCH1  0   0.296   0.2443  -2.8424  -1.5409
 G15  H271  H   HCH2  0   0.275   1.5464  -5.6917  -4.8042
 G15  H272  H   HCH2  0   0.256  -0.0786  -5.2714  -5.3475
 G15  H281  H   HCH2  0   0.261  -1.6822  -4.3840  -3.7008
 G15  H282  H   HCH2  0   0.271  -1.2040  -4.1530  -2.0333
 G15  H291  H   HCH2  0   0.250   0.0669  -7.7112  -5.0280
 G15  H292  H   HCH2  0   0.211   0.6914  -7.4893  -3.3854
 G15  H301  H   HCH2  0   0.174  -0.8923  -6.5759  -1.7299
 G15  H302  H   HCH2  0   0.254  -2.5333  -6.2390  -2.3002
 G15  H241  H   HCH3  0   0.235   3.2343  -3.1007  -0.9652
 G15  H242  H   HCH3  0   0.245   2.4544  -1.8075  -1.8759
 G15  H243  H   HCH3  0   0.243   2.0827  -2.0237  -0.1681
 G15  H211  H   HCH2  0   0.276   2.7877  -5.2981  -0.2291
 G15  H212  H   HCH2  0   0.252   1.5454  -6.3560  -0.8897
 G15  H181  H   HCH2  0   0.283   1.4238  -7.0802   1.4126
 G15  H182  H   HCH2  0   0.283   2.0456  -5.5341   1.9813
 G15  H16   H   HCH1  0   0.320  -0.1810  -5.1022   2.5160
 G15  H13   H   HNC1  0   0.430  -1.0173  -6.9217   0.3114
 G15  H3    H   HNR5  0   0.445  -4.5971  -2.2582   1.2529
 G15  H5    H   HCR5  0   0.285  -5.1040  -1.0648  -0.9241
 G15  H9    H   HCR5  0   0.300  -5.8257  -0.6665  -3.4049

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
 G15  O26  C23   double    1.222  0.020  1.222
 G15  C23  N25   single    1.348  0.020  1.348
 G15  C23  C22   single    1.535  0.020  1.535
 G15  N25  C27   single    1.455  0.020  1.455
 G15  N25  C28   single    1.453  0.020  1.453
 G15  C27  H271  single    0.970  0.020  1.090
 G15  C27  H272  single    0.970  0.020  1.090
 G15  C27  C29   single    1.520  0.020  1.520
 G15  C29  H291  single    0.970  0.020  1.090
 G15  C29  H292  single    0.970  0.020  1.090
 G15  C29  O31   single    1.412  0.020  1.412
 G15  O31  C30   single    1.406  0.020  1.406
 G15  C30  H301  single    0.970  0.020  1.090
 G15  C30  H302  single    0.970  0.020  1.090
 G15  C30  C28   single    1.520  0.020  1.520
 G15  C28  H281  single    0.970  0.020  1.090
 G15  C28  H282  single    0.970  0.020  1.090
 G15  C22  H22   single    0.970  0.020  1.090
 G15  C22  C24   single    1.521  0.020  1.521
 G15  C22  N19   single    1.452  0.020  1.452
 G15  C24  H241  single    0.970  0.020  1.090
 G15  C24  H242  single    0.970  0.020  1.090
 G15  C24  H243  single    0.970  0.020  1.090
 G15  N19  C21   single    1.454  0.020  1.454
 G15  N19  C17   single    1.346  0.020  1.346
 G15  C21  H211  single    0.970  0.020  1.090
 G15  C21  H212  single    0.970  0.020  1.090
 G15  C21  C18   single    1.529  0.020  1.529
 G15  C18  H181  single    0.970  0.020  1.090
 G15  C18  H182  single    0.970  0.020  1.090
 G15  C18  C16   single    1.525  0.020  1.525
 G15  C17  O20   double    1.217  0.020  1.217
 G15  C17  C16   single    1.531  0.020  1.531
 G15  C16  N13   single    1.456  0.020  1.456
 G15  C16  H16   single    0.970  0.020  1.090
 G15  N13  S11   single    1.632  0.020  1.632
 G15  N13  H13   single    0.890  0.020  1.040
 G15  S11  O15   double    1.448  0.020  1.448
 G15  S11  C7    single    1.764  0.020  1.764
 G15  S11  O14   double    1.448  0.020  1.448
 G15  C7   N2    aromatic  1.306  0.020  1.306
 G15  C7   N1    aromatic  1.340  0.020  1.340
 G15  N2   N3    aromatic  1.327  0.020  1.327
 G15  N3   C1    aromatic  1.342  0.020  1.342
 G15  N3   H3    single    0.860  0.020  1.020
 G15  N1   C1    aromatic  1.318  0.020  1.318
 G15  C1   C2    single    1.440  0.020  1.440
 G15  C2   C5    aromatic  1.366  0.020  1.366
 G15  C2   S6    aromatic  1.724  0.020  1.724
 G15  C5   C9    aromatic  1.415  0.020  1.415
 G15  C5   H5    single    0.930  0.020  1.080
 G15  C9   C10   aromatic  1.361  0.020  1.361
 G15  C9   H9    single    0.930  0.020  1.080
 G15  C10  S6    aromatic  1.716  0.020  1.716
 G15  C10  CL    single    1.702  0.020  1.702

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
 G15  C22   C23  N25   117.68  3.000
 G15  C22   C23  O26   119.85  3.000
 G15  N25   C23  O26   122.45  3.000
 G15  C28   N25  C27   111.49  3.000
 G15  C28   N25  C23   127.21  3.000
 G15  C27   N25  C23   120.81  3.000
 G15  H272  C27  H271  108.01  3.000
 G15  H272  C27  C29   110.32  3.000
 G15  H271  C27  C29   110.16  3.000
 G15  C29   C27  N25   109.17  3.000
 G15  H272  C27  N25   108.92  3.000
 G15  H271  C27  N25   110.23  3.000
 G15  H292  C29  H291  107.96  3.000
 G15  H292  C29  O31   110.45  3.000
 G15  H291  C29  O31   107.37  3.000
 G15  O31   C29  C27   111.68  3.000
 G15  H292  C29  C27   109.20  3.000
 G15  H291  C29  C27   110.09  3.000
 G15  C30   O31  C29   111.88  3.000
 G15  H302  C30  H301  107.76  3.000
 G15  H302  C30  C28   110.39  3.000
 G15  H301  C30  C28   108.64  3.000
 G15  C28   C30  O31   111.56  3.000
 G15  H302  C30  O31   108.05  3.000
 G15  H301  C30  O31   110.37  3.000
 G15  H282  C28  H281  106.80  3.000
 G15  H282  C28  C30   110.14  3.000
 G15  H281  C28  C30   109.68  3.000
 G15  H282  C28  N25   112.58  3.000
 G15  H281  C28  N25   108.36  3.000
 G15  C30   C28  N25   109.22  3.000
 G15  H22   C22  N19   107.13  3.000
 G15  N19   C22  C24   111.37  3.000
 G15  H22   C22  C24   107.88  3.000
 G15  N19   C22  C23   108.79  3.000
 G15  C24   C22  C23   111.67  3.000
 G15  H22   C22  C23   109.90  3.000
 G15  H243  C24  H242  107.86  3.000
 G15  H243  C24  H241  108.43  3.000
 G15  H242  C24  H241  108.14  3.000
 G15  H243  C24  C22   109.30  3.000
 G15  H242  C24  C22   110.57  3.000
 G15  H241  C24  C22   112.41  3.000
 G15  C17   N19  C21   114.38  3.000
 G15  C17   N19  C22   123.10  3.000
 G15  C21   N19  C22   122.34  3.000
 G15  H212  C21  H211  107.41  3.000
 G15  H212  C21  C18   112.53  3.000
 G15  H211  C21  C18   111.76  3.000
 G15  C18   C21  N19   103.32  3.000
 G15  H212  C21  N19   110.84  3.000
 G15  H211  C21  N19   111.02  3.000
 G15  H182  C18  H181  107.92  3.000
 G15  H182  C18  C16   108.71  3.000
 G15  H181  C18  C16   112.87  3.000
 G15  C16   C18  C21   104.82  3.000
 G15  H182  C18  C21   109.56  3.000
 G15  H181  C18  C21   112.86  3.000
 G15  C16   C17  O20   125.93  3.000
 G15  C16   C17  N19   107.86  3.000
 G15  O20   C17  N19   126.17  3.000
 G15  H16   C16  N13   108.17  3.000
 G15  H16   C16  C17   110.24  3.000
 G15  N13   C16  C17   111.19  3.000
 G15  H16   C16  C18   112.07  3.000
 G15  N13   C16  C18   111.92  3.000
 G15  C17   C16  C18   103.24  3.000
 G15  H13   N13  S11   114.01  3.000
 G15  H13   N13  C16   117.99  3.000
 G15  S11   N13  C16   123.38  3.000
 G15  C7    S11  O15   107.20  3.000
 G15  C7    S11  O14   106.52  3.000
 G15  O15   S11  O14   121.63  3.000
 G15  O14   S11  N13   108.29  3.000
 G15  C7    S11  N13   106.41  3.000
 G15  O15   S11  N13   105.92  3.000
 G15  N1    C7   N2    115.94  3.000
 G15  N1    C7   S11   121.86  3.000
 G15  N2    C7   S11   122.14  3.000
 G15  N3    N2   C7    101.85  3.000
 G15  H3    N3   C1    129.15  3.000
 G15  H3    N3   N2    120.07  3.000
 G15  C1    N3   N2    110.77  3.000
 G15  C1    N1   C7    102.39  3.000
 G15  C2    C1   N1    125.49  3.000
 G15  C2    C1   N3    125.47  3.000
 G15  N1    C1   N3    109.04  3.000
 G15  S6    C2   C5    111.77  3.000
 G15  S6    C2   C1    118.86  3.000
 G15  C5    C2   C1    129.37  3.000
 G15  H5    C5   C9    123.03  3.000
 G15  H5    C5   C2    124.04  3.000
 G15  C9    C5   C2    112.93  3.000
 G15  H9    C9   C10   124.00  3.000
 G15  H9    C9   C5    124.43  3.000
 G15  C10   C9   C5    111.56  3.000
 G15  CL    C10  S6    120.02  3.000
 G15  CL    C10  C9    126.93  3.000
 G15  S6    C10  C9    113.05  3.000
 G15  C10   S6   C2     90.69  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
 G15  CONST_01  C1   N3   N2   C7      0.00   0.0  0
 G15  CONST_02  N3   C1   N1   C7      0.00   0.0  0
 G15  CONST_03  C2   C1   N1   C7    180.00   0.0  0
 G15  CONST_04  C1   N1   C7   N2      0.00   0.0  0
 G15  CONST_05  N1   C1   N3   N2      0.00   0.0  0
 G15  CONST_06  C2   C1   N3   N2    180.00   0.0  0
 G15  CONST_07  N1   C7   N2   N3      0.00   0.0  0
 G15  CONST_08  C5   C2   C1   N3      0.00   0.0  0
 G15  CONST_09  S6   C2   C1   N3    180.00   0.0  0
 G15  CONST_10  C5   C2   C1   N1    180.00   0.0  0
 G15  CONST_11  S6   C2   C1   N1      0.00   0.0  0
 G15  CONST_12  C9   C5   C2   C1    180.00   0.0  0
 G15  CONST_13  C10  S6   C2   C1    180.00   0.0  0
 G15  CONST_14  C10  C9   C5   C2      0.00   0.0  0
 G15  CONST_15  C9   C10  S6   C2      0.00   0.0  0
 G15  CONST_16  C10  S6   C2   C5      0.00   0.0  0
 G15  CONST_17  S6   C10  C9   C5      0.00   0.0  0
 G15  CONST_18  S6   C2   C5   C9      0.00   0.0  0
 G15  CONST_19  C16  C17  N19  C21     0.00   0.0  0
 G15  CONST_20  N3   N2   C7   S11   180.00   0.0  0
 G15  CONST_21  C1   N1   C7   S11   180.00   0.0  0
 G15  CONST_22  CL   C10  S6   C2    180.00   0.0  0
 G15  CONST_23  CL   C10  C9   C5    180.00   0.0  0
 G15  CONST_24  C16  C17  N19  C22   180.00   0.0  0
 G15  CONST_25  O20  C17  N19  C21   180.00   0.0  0
 G15  CONST_26  H3   N3   N2   C7    180.00   0.0  0
 G15  CONST_27  H5   C5   C2   C1      0.00   0.0  0
 G15  CONST_28  H9   C9   C5   C2    180.00   0.0  0
 G15  CONST_29  C27  N25  C23  O26     0.00   0.0  0
 G15  CONST_30  C28  N25  C23  O26   180.00   0.0  0
 G15  CONST_31  C22  C23  N25  C27   180.00   0.0  0
 G15  CONST_32  C22  C23  N25  C28     0.00   0.0  0
 G15  CONST_33  O20  C17  N19  C22     0.00   0.0  0
 G15  Var_01    O31  C29  C27  N25    55.73  30.0  1
 G15  Var_02    O31  C30  C28  N25   -56.31  30.0  1
 G15  Var_03    C30  C28  N25  C27    56.46  30.0  1
 G15  Var_04    C28  N25  C27  C29   -56.20  30.0  1
 G15  Var_05    C28  C30  O31  C29    57.24  30.0  1
 G15  Var_06    C16  C18  C21  N19    23.09  30.0  1
 G15  Var_07    C17  N19  C21  C18   -12.99  30.0  1
 G15  Var_08    C7   S11  N13  C16    69.10  30.0  3
 G15  Var_09    N2   C7   S11  N13  -113.48  30.0  2

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
 G15  chir_01  C22  C23  C24  N19  positiv
 G15  chir_02  C16  N13  C18  C17  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
 G15  plan-1  S11  0.020
 G15  plan-1  C7   0.020
 G15  plan-1  N2   0.020
 G15  plan-1  N3   0.020
 G15  plan-1  N1   0.020
 G15  plan-1  C1   0.020
 G15  plan-1  C2   0.020
 G15  plan-1  H3   0.020
 G15  plan-2  C1   0.020
 G15  plan-2  C2   0.020
 G15  plan-2  C5   0.020
 G15  plan-2  C9   0.020
 G15  plan-2  C10  0.020
 G15  plan-2  S6   0.020
 G15  plan-2  CL   0.020
 G15  plan-2  H5   0.020
 G15  plan-2  H9   0.020
 G15  plan-3  O26  0.020
 G15  plan-3  C23  0.020
 G15  plan-3  N25  0.020
 G15  plan-3  C27  0.020
 G15  plan-3  C28  0.020
 G15  plan-3  C22  0.020
 G15  plan-4  C22  0.020
 G15  plan-4  N19  0.020
 G15  plan-4  C21  0.020
 G15  plan-4  C17  0.020
 G15  plan-4  O20  0.020
 G15  plan-4  C16  0.020

