# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 08:23:43 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: (3R,6R,9aR)-2,2-dimethyl-6-[(N-methyl-L-alanyl)amino]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-5-oxo-2,3,5,6,9,9a-hexahydro[1,3]thiazolo[3,2-a]azepine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C)C(=O)N[C@@H]1C=CC[C@H]2SC(C)(C)[C@H](N2C1=O)C(=O)Nc3cc(C)nn3c4ccccc4
#
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
 618  618  (3R,6R,9aR)-2,2-dimethyl-6-[(N-methyl-L-alanyl)amino]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-5-oxo-2,3,5,6,9,9a-hexahydro[1,3]thiazolo[3,2-a]azepine-3-carboxamide  ligand  67  35  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_618
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
 618  O6    O  O     0  -0.477  -3.1819   -1.8232  -3.4645
 618  C5    C  C     0   0.565  -2.5614   -0.7808  -3.3385
 618  C3    C  CH1   0  -0.216  -2.8995    0.4809  -4.1201
 618  N2    N  NH1   0  -0.584  -3.4030    0.1048  -5.4230
 618  C1    C  CH3   0  -0.523  -3.5252    1.2106  -6.3507
 618  C4    C  CH3   0  -0.673  -3.8493    1.3369  -3.2703
 618  N7    N  NH1   0  -0.648  -1.5439   -0.6530  -2.4641
 618  C8    C  CH1   0  -0.245  -1.2063   -1.6886  -1.5066
 618  C9    C  C     0   0.591  -0.8133   -3.0238  -2.1423
 618  O15   O  O     0  -0.470  -1.4202   -4.0459  -1.8697
 618  C14   C  C1    0  -0.273  -0.1284   -1.2020  -0.5670
 618  C13   C  C1    0  -0.179   1.1828   -1.1418  -0.7928
 618  C12   C  CH2   0  -0.443   1.9594   -1.5118  -2.0173
 618  C11   C  CR15  0  -0.272   1.1041   -1.8909  -3.2122
 618  N10   N  NR5   0  -0.459   0.2662   -3.0446  -2.9529
 618  S16   S  S2    0   0.081   2.0242   -2.3456  -4.7009
 618  C17   C  CR5   0  -0.261   2.0025   -4.1390  -4.3172
 618  C19   C  CH3   0  -0.641   1.8422   -4.9077  -5.6254
 618  C20   C  CH3   0  -0.640   3.3195   -4.5485  -3.6603
 618  C18   C  CR15  0  -0.131   0.7284   -4.3261  -3.4376
 618  C21   C  C     0   0.546   1.0018   -5.2579  -2.2578
 618  O22   O  O     0  -0.432   1.4533   -4.8700  -1.2048
 618  N23   N  NH1   0  -0.748   0.7377   -6.5633  -2.5308
 618  C24   C  CR5   0   0.639   0.9137   -7.5879  -1.6148
 618  C25   C  CR15  0  -0.530   1.9412   -7.8669  -0.7507
 618  C26   C  CR5   0   0.285   1.5638   -9.0769  -0.1336
 618  C29   C  CH3   0  -0.735   2.3167   -9.8430   0.8972
 618  N27   N  N     0  -0.306   0.4021   -9.4996  -0.5882
 618  N28   N  NR5   0  -0.446  -0.0029   -8.5797  -1.4761
 618  C30   C  CR6   0   0.308  -1.2238   -8.7494  -2.1647
 618  C31   C  CR16  0  -0.307  -2.0924   -7.6761  -2.3349
 618  C32   C  CR16  0  -0.253  -3.2831   -7.8666  -3.0226
 618  C33   C  CR16  0  -0.252  -3.6184   -9.1191  -3.5171
 618  C34   C  CR16  0  -0.253  -2.7532  -10.1889  -3.3246
 618  C35   C  CR16  0  -0.275  -1.5522  -10.0080  -2.6567
 618  H3    H  HCH1  0   0.255  -1.9770    1.0502  -4.2787
 618  HN2   H  HNH1  0   0.345  -4.2976   -0.3576  -5.3207
 618  H11A  H  HCH3  0   0.199  -4.1568    2.0411  -6.0104
 618  H12   H  HCH3  0   0.236  -3.9428    0.8463  -7.2889
 618  H13A  H  HCH3  0   0.224  -2.5374    1.6203  -6.5702
 618  H41   H  HCH3  0   0.232  -4.7744    0.7966  -3.0614
 618  H42   H  HCH3  0   0.237  -3.3956    1.6139  -2.3183
 618  H43   H  HCH3  0   0.247  -4.1059    2.2598  -3.7896
 618  HN7   H  HNH1  0   0.410  -1.0896    0.2414  -2.3623
 618  H8    H  HCH1  0   0.297  -2.0913   -1.9208  -0.9095
 618  H14   H  H     0   0.274  -0.4892   -0.8682   0.3978
 618  H13   H  H     0   0.264   1.7957   -0.7674   0.0206
 618  H121  H  HCH2  0   0.266   2.5880   -0.6608  -2.2926
 618  H122  H  HCH2  0   0.267   2.6481   -2.3207  -1.7623
 618  H11   H  HCR5  0   0.306   0.4895   -1.0393  -3.4998
 618  H191  H  HCH3  0   0.242   1.8108   -5.9812  -5.4275
 618  H192  H  HCH3  0   0.253   0.9279   -4.6272  -6.1464
 618  H193  H  HCH3  0   0.255   2.6880   -4.7278  -6.2892
 618  H201  H  HCH3  0   0.257   3.5263   -4.0170  -2.7350
 618  H202  H  HCH3  0   0.237   3.3394   -5.6208  -3.4513
 618  H203  H  HCH3  0   0.255   4.1368   -4.3426  -4.3510
 618  H18   H  HCR5  0   0.301  -0.0560   -4.7655  -4.0622
 618  HN23  H  HNH1  0   0.421   0.3012   -6.7947  -3.4117
 618  H25   H  HCR5  0   0.271   2.8428   -7.2986  -0.5989
 618  H291  H  HCH3  0   0.249   3.3108  -10.1111   0.5381
 618  H292  H  HCH3  0   0.250   2.4496   -9.2555   1.8061
 618  H293  H  HCH3  0   0.249   1.7919  -10.7597   1.1600
 618  H31   H  HCR6  0   0.292  -1.8578   -6.7013  -1.9283
 618  H32   H  HCR6  0   0.266  -3.9561   -7.0304  -3.1573
 618  H33   H  HCR6  0   0.263  -4.5507   -9.2629  -4.0470
 618  H34   H  HCR6  0   0.266  -3.0084  -11.1692  -3.7046
 618  H35   H  HCR6  0   0.272  -0.8723  -10.8371  -2.5156

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
 618  O6   C5    double    1.220  0.020  1.220
 618  C5   N7    single    1.348  0.020  1.348
 618  C5   C3    single    1.522  0.020  1.522
 618  C3   N2    single    1.447  0.020  1.447
 618  C3   C4    single    1.535  0.020  1.535
 618  C3   H3    single    0.970  0.020  1.090
 618  N2   C1    single    1.449  0.020  1.449
 618  N2   HN2   single    0.890  0.020  1.040
 618  C1   H11A  single    0.970  0.020  1.090
 618  C1   H12   single    0.970  0.020  1.090
 618  C1   H13A  single    0.970  0.020  1.090
 618  C4   H41   single    0.970  0.020  1.090
 618  C4   H42   single    0.970  0.020  1.090
 618  C4   H43   single    0.970  0.020  1.090
 618  N7   C8    single    1.450  0.020  1.450
 618  N7   HN7   single    0.860  0.020  1.020
 618  C8   C14   single    1.510  0.020  1.510
 618  C8   C9    single    1.530  0.020  1.530
 618  C8   H8    single    0.970  0.020  1.090
 618  C9   N10   single    1.350  0.020  1.350
 618  C9   O15   double    1.220  0.020  1.220
 618  C14  C13   double    1.332  0.020  1.332
 618  C14  H14   single    0.930  0.020  1.080
 618  C13  C12   single    1.496  0.020  1.496
 618  C13  H13   single    0.930  0.020  1.080
 618  C12  C11   single    1.518  0.020  1.518
 618  C12  H121  single    0.970  0.020  1.090
 618  C12  H122  single    0.970  0.020  1.090
 618  C11  S16   single    1.808  0.020  1.808
 618  C11  N10   single    1.449  0.020  1.449
 618  C11  H11   single    0.970  0.020  1.090
 618  N10  C18   single    1.446  0.020  1.446
 618  S16  C17   single    1.834  0.020  1.834
 618  C17  C19   single    1.526  0.020  1.526
 618  C17  C20   single    1.528  0.020  1.528
 618  C17  C18   single    1.559  0.020  1.559
 618  C19  H191  single    0.970  0.020  1.090
 618  C19  H192  single    0.970  0.020  1.090
 618  C19  H193  single    0.970  0.020  1.090
 618  C20  H201  single    0.970  0.020  1.090
 618  C20  H202  single    0.970  0.020  1.090
 618  C20  H203  single    0.970  0.020  1.090
 618  C18  C21   single    1.528  0.020  1.528
 618  C18  H18   single    0.970  0.020  1.090
 618  C21  O22   double    1.210  0.020  1.210
 618  C21  N23   single    1.360  0.020  1.360
 618  N23  C24   single    1.386  0.020  1.386
 618  N23  HN23  single    0.860  0.020  1.020
 618  C24  C25   aromatic  1.371  0.020  1.371
 618  C24  N28   aromatic  1.358  0.020  1.358
 618  C25  C26   aromatic  1.410  0.020  1.410
 618  C25  H25   single    0.930  0.020  1.080
 618  C26  C29   single    1.489  0.020  1.489
 618  C26  N27   aromatic  1.317  0.020  1.317
 618  C29  H291  single    0.970  0.020  1.090
 618  C29  H292  single    0.970  0.020  1.090
 618  C29  H293  single    0.970  0.020  1.090
 618  N27  N28   aromatic  1.341  0.020  1.341
 618  N28  C30   single    1.412  0.020  1.412
 618  C30  C35   aromatic  1.391  0.020  1.391
 618  C30  C31   aromatic  1.391  0.020  1.391
 618  C31  C32   aromatic  1.388  0.020  1.388
 618  C31  H31   single    0.930  0.020  1.080
 618  C32  C33   aromatic  1.388  0.020  1.388
 618  C32  H32   single    0.930  0.020  1.080
 618  C33  C34   aromatic  1.389  0.020  1.389
 618  C33  H33   single    0.930  0.020  1.080
 618  C34  C35   aromatic  1.386  0.020  1.386
 618  C34  H34   single    0.930  0.020  1.080
 618  C35  H35   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
 618  N7    C5   C3    114.97  3.000
 618  C3    C5   O6    122.85  3.000
 618  N7    C5   O6    122.16  3.000
 618  H3    C3   C4    108.14  3.000
 618  H3    C3   N2    107.33  3.000
 618  C4    C3   N2    115.35  3.000
 618  H3    C3   C5    108.54  3.000
 618  C4    C3   C5    108.38  3.000
 618  N2    C3   C5    108.92  3.000
 618  HN2   N2   C1    109.81  3.000
 618  HN2   N2   C3    109.60  3.000
 618  C1    N2   C3    114.06  3.000
 618  H13A  C1   H12   107.41  3.000
 618  H13A  C1   H11A  107.40  3.000
 618  H12   C1   H11A  107.42  3.000
 618  H13A  C1   N2    109.81  3.000
 618  H12   C1   N2    109.18  3.000
 618  H11A  C1   N2    115.32  3.000
 618  H43   C4   H42   107.39  3.000
 618  H43   C4   H41   108.11  3.000
 618  H42   C4   H41   108.14  3.000
 618  H43   C4   C3    110.74  3.000
 618  H42   C4   C3    111.56  3.000
 618  H41   C4   C3    110.75  3.000
 618  HN7   N7   C8    117.51  3.000
 618  HN7   N7   C5    119.33  3.000
 618  C8    N7   C5    122.43  3.000
 618  H8    C8   C14   107.85  3.000
 618  H8    C8   C9    104.45  3.000
 618  C14   C8   C9    110.87  3.000
 618  H8    C8   N7    108.91  3.000
 618  C9    C8   N7    114.12  3.000
 618  C14   C8   N7    110.29  3.000
 618  N10   C9   O15   121.28  3.000
 618  O15   C9   C8    120.70  3.000
 618  N10   C9   C8    117.91  3.000
 618  H14   C14  C13   117.72  3.000
 618  H14   C14  C8    114.57  3.000
 618  C13   C14  C8    127.71  3.000
 618  H13   C13  C12   113.93  3.000
 618  H13   C13  C14   116.39  3.000
 618  C12   C13  C14   129.68  3.000
 618  H122  C12  H121  105.82  3.000
 618  H122  C12  C11   110.74  3.000
 618  H121  C12  C11   108.68  3.000
 618  H122  C12  C13   108.62  3.000
 618  H121  C12  C13   108.18  3.000
 618  C11   C12  C13   114.43  3.000
 618  H11   C11  S16   105.45  3.000
 618  H11   C11  N10   110.10  3.000
 618  S16   C11  N10   103.96  3.000
 618  H11   C11  C12   109.31  3.000
 618  N10   C11  C12   112.57  3.000
 618  S16   C11  C12   115.10  3.000
 618  C18   N10  C11   117.44  3.000
 618  C18   N10  C9    118.06  3.000
 618  C11   N10  C9    123.88  3.000
 618  C17   S16  C11    93.88  3.000
 618  C18   C17  C20   115.44  3.000
 618  C18   C17  C19   109.72  3.000
 618  C20   C17  C19   108.92  3.000
 618  C18   C17  S16   104.18  3.000
 618  C20   C17  S16   109.99  3.000
 618  C19   C17  S16   108.33  3.000
 618  H193  C19  H192  108.52  3.000
 618  H193  C19  H191  107.15  3.000
 618  H192  C19  H191  108.41  3.000
 618  H193  C19  C17   110.95  3.000
 618  H192  C19  C17   111.63  3.000
 618  H191  C19  C17   110.05  3.000
 618  H203  C20  H202  107.04  3.000
 618  H203  C20  H201  107.73  3.000
 618  H202  C20  H201  108.27  3.000
 618  H203  C20  C17   108.87  3.000
 618  H202  C20  C17   111.17  3.000
 618  H201  C20  C17   113.52  3.000
 618  H18   C18  C21   108.90  3.000
 618  H18   C18  C17   108.16  3.000
 618  C21   C18  C17   111.26  3.000
 618  H18   C18  N10   108.53  3.000
 618  C21   C18  N10   109.81  3.000
 618  C17   C18  N10   110.11  3.000
 618  N23   C21  O22   123.73  3.000
 618  N23   C21  C18   113.31  3.000
 618  O22   C21  C18   122.91  3.000
 618  HN23  N23  C24   117.53  3.000
 618  HN23  N23  C21   118.62  3.000
 618  C24   N23  C21   123.54  3.000
 618  N28   C24  C25   107.03  3.000
 618  N28   C24  N23   121.47  3.000
 618  C25   C24  N23   131.47  3.000
 618  H25   C25  C26   128.00  3.000
 618  H25   C25  C24   127.52  3.000
 618  C26   C25  C24   104.47  3.000
 618  N27   C26  C29   121.32  3.000
 618  N27   C26  C25   111.13  3.000
 618  C29   C26  C25   127.55  3.000
 618  H293  C29  H292  108.14  3.000
 618  H293  C29  H291  108.17  3.000
 618  H292  C29  H291  107.21  3.000
 618  H293  C29  C26   110.90  3.000
 618  H292  C29  C26   111.20  3.000
 618  H291  C29  C26   111.07  3.000
 618  N28   N27  C26   105.94  3.000
 618  C30   N28  N27   120.10  3.000
 618  C30   N28  C24   128.45  3.000
 618  N27   N28  C24   111.40  3.000
 618  C35   C30  C31   120.50  3.000
 618  C31   C30  N28   120.45  3.000
 618  C35   C30  N28   119.05  3.000
 618  H31   C31  C32   119.73  3.000
 618  H31   C31  C30   120.91  3.000
 618  C32   C31  C30   119.36  3.000
 618  H32   C32  C33   120.20  3.000
 618  H32   C32  C31   119.29  3.000
 618  C33   C32  C31   120.51  3.000
 618  H33   C33  C34   120.14  3.000
 618  H33   C33  C32   120.18  3.000
 618  C34   C33  C32   119.68  3.000
 618  H34   C34  C35   119.46  3.000
 618  H34   C34  C33   120.14  3.000
 618  C35   C34  C33   120.39  3.000
 618  H35   C35  C34   120.51  3.000
 618  H35   C35  C30   119.94  3.000
 618  C34   C35  C30   119.55  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
 618  CONST_01  N27   C26  C25  C24     0.00   0.0  0
 618  CONST_02  C26   N27  N28  C24     0.00   0.0  0
 618  CONST_05  N27   N28  C24  C25     0.00   0.0  0
 618  CONST_06  C30   N28  C24  C25   180.00   0.0  0
 618  CONST_07  N28   N27  C26  C25     0.00   0.0  0
 618  CONST_08  N28   C24  C25  C26     0.00   0.0  0
 618  CONST_09  C30   N28  N27  C26   180.00   0.0  0
 618  CONST_12  C34   C35  C30  N28   180.00   0.0  0
 618  CONST_13  C32   C31  C30  N28   180.00   0.0  0
 618  CONST_14  C33   C34  C35  C30     0.00   0.0  0
 618  CONST_15  C33   C32  C31  C30     0.00   0.0  0
 618  CONST_16  C34   C35  C30  C31     0.00   0.0  0
 618  CONST_17  C34   C33  C32  C31     0.00   0.0  0
 618  CONST_18  C35   C30  C31  C32     0.00   0.0  0
 618  CONST_19  C35   C34  C33  C32     0.00   0.0  0
 618  CONST_20  C26   C25  C24  N23   180.00   0.0  0
 618  CONST_21  N27   N28  C24  N23   180.00   0.0  0
 618  CONST_22  C30   N28  C24  N23     0.00   0.0  0
 618  CONST_23  C29   C26  C25  C24   180.00   0.0  0
 618  CONST_24  N28   N27  C26  C29   180.00   0.0  0
 618  CONST_25  H25   C25  C26  N27   180.00   0.0  0
 618  CONST_26  H35   C35  C30  N28     0.00   0.0  0
 618  CONST_27  H31   C31  C30  N28     0.00   0.0  0
 618  CONST_28  H34   C34  C35  C30   180.00   0.0  0
 618  CONST_29  H32   C32  C31  C30   180.00   0.0  0
 618  CONST_30  H33   C33  C32  C31   180.00   0.0  0
 618  CONST_31  C24   N23  C21  C18   180.00   0.0  0
 618  CONST_35  C8    N7   C5   O6      0.00   0.0  0
 618  CONST_36  C8    N7   C5   C3    180.00   0.0  0
 618  CONST_37  C24   N23  C21  O22     0.00   0.0  0
 618  CONST_38  HN7   N7   C5   O6    180.00   0.0  0
 618  Var_01    C18   C17  S16  C11    26.39  30.0  1
 618  Var_02    H191  C19  C17  S16  -179.16  30.0  3
 618  Var_03    H201  C20  C17  S16    59.40  30.0  3
 618  Var_04    H291  C29  C26  C25   -57.62  30.0  2
 618  Var_05    H11A  C1   N2   C3    -56.96  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
 618  chir_01  C3   C5   N2   C4   negativ
 618  chir_02  C8   N7   C14  C9   positiv
 618  chir_03  C11  S16  N10  C12  negativ
 618  chir_04  C18  N10  C21  C17  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
 618  plan-1  N23   0.020
 618  plan-1  C24   0.020
 618  plan-1  C25   0.020
 618  plan-1  C26   0.020
 618  plan-1  C29   0.020
 618  plan-1  N27   0.020
 618  plan-1  N28   0.020
 618  plan-1  C30   0.020
 618  plan-1  H25   0.020
 618  plan-2  N28   0.020
 618  plan-2  C30   0.020
 618  plan-2  C31   0.020
 618  plan-2  C32   0.020
 618  plan-2  C33   0.020
 618  plan-2  C34   0.020
 618  plan-2  C35   0.020
 618  plan-2  H31   0.020
 618  plan-2  H32   0.020
 618  plan-2  H33   0.020
 618  plan-2  H34   0.020
 618  plan-2  H35   0.020
 618  plan-3  O6    0.020
 618  plan-3  C5    0.020
 618  plan-3  C3    0.020
 618  plan-3  N7    0.020
 618  plan-3  C8    0.020
 618  plan-3  HN7   0.020
 618  plan-4  C8    0.020
 618  plan-4  C9    0.020
 618  plan-4  O15   0.020
 618  plan-4  C11   0.020
 618  plan-4  N10   0.020
 618  plan-4  C18   0.020
 618  plan-5  C18   0.020
 618  plan-5  C21   0.020
 618  plan-5  O22   0.020
 618  plan-5  N23   0.020
 618  plan-5  C24   0.020
 618  plan-5  HN23  0.020

