# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 20:31:31 2022
#   Inital geometry file: a 173 line input string
#   Ligand name: 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC[S](=O)(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
#
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
 N40  N40  3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide  ligand  78  33  .  2022-03-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N40
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
 N40  C03  C  CH2   0  -0.636   -0.9613  -1.5604  -0.5617
 N40  C04  C  CH2   0  -0.417   -2.2543  -2.1049   0.0276
 N40  C05  C  CH2   0  -0.433   -3.3645  -1.0662  -0.0818
 N40  C06  C  CH2   0  -0.409   -4.6848  -1.5379   0.5109
 N40  C07  C  CH2   0  -0.413   -5.7717  -0.4715   0.4544
 N40  C08  C  CH2   0  -0.406   -7.1042  -0.9452   1.0209
 N40  C09  C  CH2   0  -0.418   -8.1903   0.1228   0.9848
 N40  C10  C  CH3   0  -0.663   -9.5213  -0.3677   1.5381
 N40  C12  C  CH1   0  -0.270    2.2322  -0.6843  -0.3958
 N40  C13  C  CH2   0  -0.406    3.7563  -0.5984  -0.5368
 N40  C14  C  CH1   0  -0.221    4.5315  -1.7223   0.1458
 N40  C15  C  CH2   0  -0.434    4.2848  -1.7741   1.6538
 N40  C16  C  CH2   0  -0.428    5.1318  -2.8439   2.3379
 N40  C17  C  CH2   0  -0.429    6.6153  -2.6646   2.0382
 N40  C18  C  CH2   0  -0.432    6.8623  -2.6396   0.5339
 N40  C19  C  CH2   0  -0.414    6.0254  -1.5607  -0.1447
 N40  C20  C  C     0   0.566    1.6083   0.5195  -1.1065
 N40  C22  C  CH1   0  -0.138    1.0824   2.9203  -0.8171
 N40  C23  C  CH2   0  -0.420   -0.1742   3.4281  -0.1092
 N40  C24  C  CR15  0  -0.418   -1.3945   2.5594  -0.3639
 N40  C25  C  CR5   0   0.567   -2.6337   3.0521   0.3688
 N40  C27  C  CH2   0  -0.264   -3.3709   2.3343  -1.7487
 N40  C28  C  CH2   0  -0.477   -1.8474   2.4746  -1.8227
 N40  C30  C  CH2   0  -0.144    2.2498   3.8859  -0.6788
 N40  N11  N  NC1   0  -0.706    1.7504  -1.9352  -0.9555
 N40  N21  N  NH1   0  -0.621    1.4615   1.6047  -0.3351
 N40  N26  N  NR15  0  -0.628   -3.6815   2.9028  -0.4559
 N40  O01  O  OS    0  -0.668    0.6392  -2.7978   1.1138
 N40  O29  O  O     0  -0.495   -2.6700   3.4879   1.5085
 N40  O32  O  O     0  -0.484    1.3135   0.4635  -2.2915
 N40  O33  O  OS    0  -0.671    0.2007  -3.8714  -1.1134
 N40  S02  S  S     0   1.368    0.4202  -2.6707  -0.3210
 N40  H1   H  HCH2  0   0.298   -1.0433  -1.3835  -1.6353
 N40  H2   H  HCH2  0   0.281   -0.6865  -0.6216  -0.0757
 N40  H3   H  HCH2  0   0.248   -2.5468  -3.0195  -0.4927
 N40  H4   H  HCH2  0   0.244   -2.1010  -2.3624   1.0777
 N40  H5   H  HCH2  0   0.219   -3.0475  -0.1463   0.4228
 N40  H6   H  HCH2  0   0.224   -3.5142  -0.8056  -1.1345
 N40  H7   H  HCH2  0   0.215   -5.0211  -2.4340  -0.0213
 N40  H8   H  HCH2  0   0.214   -4.5285  -1.8404   1.5516
 N40  H9   H  HCH2  0   0.208   -5.4367   0.4165   1.0022
 N40  H10  H  HCH2  0   0.209   -5.9147  -0.1511  -0.5836
 N40  H11  H  HCH2  0   0.207   -7.4418  -1.8256   0.4625
 N40  H12  H  HCH2  0   0.207   -6.9616  -1.2795   2.0545
 N40  H13  H  HCH2  0   0.210   -7.8561   0.9979   1.5511
 N40  H14  H  HCH2  0   0.210   -8.3280   0.4644  -0.0458
 N40  H15  H  HCH3  0   0.226  -10.2854   0.4090   1.4941
 N40  H16  H  HCH3  0   0.216   -9.8891  -1.2252   0.9716
 N40  H17  H  HCH3  0   0.216   -9.4269  -0.6791   2.5801
 N40  H18  H  HCH1  0   0.292    1.9696  -0.6596   0.6642
 N40  H19  H  HCH2  0   0.245    4.0071  -0.5803  -1.6027
 N40  H20  H  HCH2  0   0.239    4.0813   0.3640  -0.1276
 N40  H21  H  HCH1  0   0.219    4.2070  -2.6766  -0.2865
 N40  H22  H  HCH2  0   0.206    4.5186  -0.7934   2.0867
 N40  H23  H  HCH2  0   0.232    3.2307  -1.9698   1.8634
 N40  H24  H  HCH2  0   0.225    4.9547  -2.8238   3.4162
 N40  H25  H  HCH2  0   0.208    4.8109  -3.8323   1.9904
 N40  H26  H  HCH2  0   0.207    6.9639  -1.7246   2.4806
 N40  H27  H  HCH2  0   0.225    7.1966  -3.4638   2.5050
 N40  H28  H  HCH2  0   0.225    7.9224  -2.4796   0.3222
 N40  H29  H  HCH2  0   0.208    6.6030  -3.6165   0.1108
 N40  H30  H  HCH2  0   0.225    6.1943  -1.5760  -1.2255
 N40  H31  H  HCH2  0   0.206    6.3547  -0.5748   0.2063
 N40  H32  H  HCH1  0   0.274    0.8787   2.8274  -1.8850
 N40  H33  H  HCH2  0   0.247    0.0047   3.5008   0.9657
 N40  H34  H  HCH2  0   0.240   -0.3727   4.4437  -0.4658
 N40  H35  H  HCR5  0   0.277   -1.1984   1.5532   0.0287
 N40  H36  H  HCH2  0   0.255   -3.8778   2.8757  -2.5470
 N40  H37  H  HCH2  0   0.236   -3.6868   1.2897  -1.8057
 N40  H38  H  HCH2  0   0.249   -1.5847   3.4005  -2.3402
 N40  H39  H  HCH2  0   0.257   -1.3891   1.6508  -2.3674
 N40  H40  H  HCH2  0   0.216    3.0941   3.5042  -1.2658
 N40  H41  H  HCH2  0   0.205    1.9570   4.8482  -1.1187
 N40  H42  H  HNC1  0   0.409    1.7653  -1.9669  -1.9706
 N40  H43  H  HNH1  0   0.402    1.7436   1.5402   0.6318
 N40  H44  H  HNR5  0   0.396   -4.6272   3.0814  -0.1555
 N40  H45  H  HOH1  0   0.461    3.3999   4.5042   0.7559
 N40  O31  O  OH1   0  -0.671    2.5795   4.0088   0.6850

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
 N40  O29  C25  double  1.221  0.020  1.221
 N40  N26  C25  single  1.342  0.020  1.342
 N40  N26  C27  single  1.446  0.020  1.446
 N40  C25  C24  single  1.522  0.020  1.522
 N40  C27  C28  single  1.532  0.020  1.532
 N40  C24  C23  single  1.519  0.020  1.519
 N40  C24  C28  single  1.530  0.020  1.530
 N40  C23  C22  single  1.529  0.020  1.529
 N40  C22  C30  single  1.521  0.020  1.521
 N40  C22  N21  single  1.452  0.020  1.452
 N40  C09  C10  single  1.523  0.020  1.523
 N40  C09  C08  single  1.524  0.020  1.524
 N40  C30  O31  single  1.408  0.020  1.408
 N40  C07  C08  single  1.523  0.020  1.523
 N40  C07  C06  single  1.524  0.020  1.524
 N40  O01  S02  double  1.457  0.020  1.457
 N40  N21  C20  single  1.340  0.020  1.340
 N40  C06  C05  single  1.522  0.020  1.522
 N40  O33  S02  double  1.455  0.020  1.455
 N40  C05  C04  single  1.524  0.020  1.524
 N40  C04  C03  single  1.522  0.020  1.522
 N40  O32  C20  double  1.222  0.020  1.222
 N40  C20  C12  single  1.531  0.020  1.531
 N40  S02  C03  single  1.789  0.020  1.789
 N40  S02  N11  single  1.647  0.020  1.647
 N40  C12  N11  single  1.453  0.020  1.453
 N40  C12  C13  single  1.533  0.020  1.533
 N40  C13  C14  single  1.526  0.020  1.526
 N40  C15  C14  single  1.529  0.020  1.529
 N40  C15  C16  single  1.526  0.020  1.526
 N40  C14  C19  single  1.530  0.020  1.530
 N40  C16  C17  single  1.524  0.020  1.524
 N40  C19  C18  single  1.525  0.020  1.525
 N40  C17  C18  single  1.525  0.020  1.525
 N40  C03  H1   single  0.970  0.020  1.090
 N40  C03  H2   single  0.970  0.020  1.090
 N40  C04  H3   single  0.970  0.020  1.090
 N40  C04  H4   single  0.970  0.020  1.090
 N40  C05  H5   single  0.970  0.020  1.090
 N40  C05  H6   single  0.970  0.020  1.090
 N40  C06  H7   single  0.970  0.020  1.090
 N40  C06  H8   single  0.970  0.020  1.090
 N40  C07  H9   single  0.970  0.020  1.090
 N40  C07  H10  single  0.970  0.020  1.090
 N40  C08  H11  single  0.970  0.020  1.090
 N40  C08  H12  single  0.970  0.020  1.090
 N40  C09  H13  single  0.970  0.020  1.090
 N40  C09  H14  single  0.970  0.020  1.090
 N40  C10  H15  single  0.970  0.020  1.090
 N40  C10  H16  single  0.970  0.020  1.090
 N40  C10  H17  single  0.970  0.020  1.090
 N40  C12  H18  single  0.970  0.020  1.090
 N40  C13  H19  single  0.970  0.020  1.090
 N40  C13  H20  single  0.970  0.020  1.090
 N40  C14  H21  single  0.970  0.020  1.090
 N40  C15  H22  single  0.970  0.020  1.090
 N40  C15  H23  single  0.970  0.020  1.090
 N40  C16  H24  single  0.970  0.020  1.090
 N40  C16  H25  single  0.970  0.020  1.090
 N40  C17  H26  single  0.970  0.020  1.090
 N40  C17  H27  single  0.970  0.020  1.090
 N40  C18  H28  single  0.970  0.020  1.090
 N40  C18  H29  single  0.970  0.020  1.090
 N40  C19  H30  single  0.970  0.020  1.090
 N40  C19  H31  single  0.970  0.020  1.090
 N40  C22  H32  single  0.970  0.020  1.090
 N40  C23  H33  single  0.970  0.020  1.090
 N40  C23  H34  single  0.970  0.020  1.090
 N40  C24  H35  single  0.970  0.020  1.090
 N40  C27  H36  single  0.970  0.020  1.090
 N40  C27  H37  single  0.970  0.020  1.090
 N40  C28  H38  single  0.970  0.020  1.090
 N40  C28  H39  single  0.970  0.020  1.090
 N40  C30  H40  single  0.970  0.020  1.090
 N40  C30  H41  single  0.970  0.020  1.090
 N40  N11  H42  single  0.890  0.020  1.040
 N40  N21  H43  single  0.860  0.020  1.020
 N40  N26  H44  single  0.860  0.020  1.020
 N40  O31  H45  single  0.850  0.020  0.980

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
 N40  H2   C03  H1   108.50  3.000
 N40  H2   C03  S02  106.22  3.000
 N40  H1   C03  S02  106.92  3.000
 N40  H2   C03  C04  110.43  3.000
 N40  H1   C03  C04  112.04  3.000
 N40  S02  C03  C04  112.46  3.000
 N40  H4   C04  H3   107.35  3.000
 N40  H4   C04  C05  109.39  3.000
 N40  H3   C04  C05  109.96  3.000
 N40  H4   C04  C03  109.72  3.000
 N40  H3   C04  C03  110.04  3.000
 N40  C05  C04  C03  110.32  3.000
 N40  H6   C05  H5   106.41  3.000
 N40  H6   C05  C06  109.24  3.000
 N40  H5   C05  C06  109.37  3.000
 N40  H6   C05  C04  109.32  3.000
 N40  H5   C05  C04  109.16  3.000
 N40  C06  C05  C04  113.12  3.000
 N40  H8   C06  H7   106.24  3.000
 N40  H8   C06  C07  109.29  3.000
 N40  H7   C06  C07  109.61  3.000
 N40  H8   C06  C05  109.38  3.000
 N40  H7   C06  C05  109.31  3.000
 N40  C07  C06  C05  112.79  3.000
 N40  H10  C07  H9   106.05  3.000
 N40  H10  C07  C08  109.21  3.000
 N40  H9   C07  C08  109.48  3.000
 N40  H10  C07  C06  109.44  3.000
 N40  H9   C07  C06  109.30  3.000
 N40  C08  C07  C06  113.11  3.000
 N40  H12  C08  H11  106.00  3.000
 N40  H12  C08  C09  109.21  3.000
 N40  H11  C08  C09  109.36  3.000
 N40  H12  C08  C07  109.38  3.000
 N40  H11  C08  C07  109.26  3.000
 N40  C09  C08  C07  113.38  3.000
 N40  H14  C09  H13  106.02  3.000
 N40  H14  C09  C10  109.44  3.000
 N40  H13  C09  C10  109.66  3.000
 N40  H14  C09  C08  109.31  3.000
 N40  H13  C09  C08  109.29  3.000
 N40  C10  C09  C08  112.88  3.000
 N40  H17  C10  H16  107.48  3.000
 N40  H17  C10  H15  107.60  3.000
 N40  H16  C10  H15  107.61  3.000
 N40  H17  C10  C09  111.29  3.000
 N40  H16  C10  C09  111.04  3.000
 N40  H15  C10  C09  111.62  3.000
 N40  H18  C12  N11  108.28  3.000
 N40  H18  C12  C20  109.56  3.000
 N40  N11  C12  C20  111.29  3.000
 N40  H18  C12  C13  109.09  3.000
 N40  N11  C12  C13  110.03  3.000
 N40  C20  C12  C13  108.56  3.000
 N40  H20  C13  H19  106.33  3.000
 N40  H20  C13  C14  109.22  3.000
 N40  H19  C13  C14  109.33  3.000
 N40  H20  C13  C12  108.06  3.000
 N40  H19  C13  C12  108.56  3.000
 N40  C14  C13  C12  114.99  3.000
 N40  H21  C14  C19  107.81  3.000
 N40  H21  C14  C15  108.15  3.000
 N40  C19  C14  C15  110.38  3.000
 N40  H21  C14  C13  108.30  3.000
 N40  C19  C14  C13  109.46  3.000
 N40  C15  C14  C13  112.59  3.000
 N40  H23  C15  H22  106.86  3.000
 N40  H23  C15  C16  108.90  3.000
 N40  H22  C15  C16  109.35  3.000
 N40  H23  C15  C14  110.55  3.000
 N40  H22  C15  C14  108.93  3.000
 N40  C16  C15  C14  112.11  3.000
 N40  H25  C16  H24  106.38  3.000
 N40  H25  C16  C17  109.19  3.000
 N40  H24  C16  C17  110.46  3.000
 N40  H25  C16  C15  109.12  3.000
 N40  H24  C16  C15  109.84  3.000
 N40  C17  C16  C15  111.69  3.000
 N40  H27  C17  H26  106.59  3.000
 N40  H27  C17  C18  110.32  3.000
 N40  H26  C17  C18  109.43  3.000
 N40  H27  C17  C16  110.35  3.000
 N40  H26  C17  C16  109.34  3.000
 N40  C18  C17  C16  110.71  3.000
 N40  H29  C18  H28  106.58  3.000
 N40  H29  C18  C19  109.21  3.000
 N40  H28  C18  C19  110.04  3.000
 N40  H29  C18  C17  109.15  3.000
 N40  H28  C18  C17  110.53  3.000
 N40  C19  C18  C17  111.21  3.000
 N40  H31  C19  H30  106.40  3.000
 N40  H31  C19  C18  109.19  3.000
 N40  H30  C19  C18  110.18  3.000
 N40  H31  C19  C14  109.09  3.000
 N40  H30  C19  C14  109.68  3.000
 N40  C18  C19  C14  112.13  3.000
 N40  O32  C20  N21  124.67  3.000
 N40  O32  C20  C12  120.82  3.000
 N40  N21  C20  C12  114.48  3.000
 N40  H32  C22  N21  107.25  3.000
 N40  H32  C22  C30  106.63  3.000
 N40  N21  C22  C30  110.16  3.000
 N40  H32  C22  C23  109.15  3.000
 N40  N21  C22  C23  111.22  3.000
 N40  C30  C22  C23  112.20  3.000
 N40  H34  C23  H33  106.77  3.000
 N40  H34  C23  C24  109.28  3.000
 N40  H33  C23  C24  109.55  3.000
 N40  H34  C23  C22  107.84  3.000
 N40  H33  C23  C22  110.07  3.000
 N40  C24  C23  C22  113.11  3.000
 N40  H35  C24  C28  110.07  3.000
 N40  H35  C24  C25  105.67  3.000
 N40  C28  C24  C25  103.66  3.000
 N40  H35  C24  C23  108.70  3.000
 N40  C28  C24  C23  115.42  3.000
 N40  C25  C24  C23  112.84  3.000
 N40  O29  C25  N26  126.18  3.000
 N40  N26  C25  C24  107.69  3.000
 N40  O29  C25  C24  126.12  3.000
 N40  H37  C27  H36  107.59  3.000
 N40  H37  C27  N26  111.12  3.000
 N40  H36  C27  N26  111.08  3.000
 N40  H37  C27  C28  111.87  3.000
 N40  H36  C27  C28  112.44  3.000
 N40  N26  C27  C28  102.76  3.000
 N40  H39  C28  H38  107.64  3.000
 N40  H39  C28  C27  111.93  3.000
 N40  H38  C28  C27  109.85  3.000
 N40  H39  C28  C24  113.23  3.000
 N40  H38  C28  C24  109.48  3.000
 N40  C27  C28  C24  104.68  3.000
 N40  H41  C30  H40  107.21  3.000
 N40  H41  C30  O31  111.96  3.000
 N40  H40  C30  O31  111.62  3.000
 N40  H41  C30  C22  108.38  3.000
 N40  H40  C30  C22  108.73  3.000
 N40  O31  C30  C22  108.84  3.000
 N40  H42  N11  S02  112.51  3.000
 N40  H42  N11  C12  114.03  3.000
 N40  S02  N11  C12  120.27  3.000
 N40  H43  N21  C22  116.68  3.000
 N40  H43  N21  C20  117.99  3.000
 N40  C22  N21  C20  124.87  3.000
 N40  H44  N26  C27  122.52  3.000
 N40  H44  N26  C25  121.98  3.000
 N40  C27  N26  C25  115.18  3.000
 N40  O33  S02  O01  119.14  3.000
 N40  O33  S02  N11  106.29  3.000
 N40  O01  S02  N11  107.27  3.000
 N40  N11  S02  C03  107.14  3.000
 N40  O33  S02  C03  108.81  3.000
 N40  O01  S02  C03  107.62  3.000
 N40  H45  O31  C30  108.43  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
 N40  CONST_01  C27  N26  C25  C24     0.00   0.0  0
 N40  CONST_02  O29  C25  N26  C27   180.00   0.0  0
 N40  CONST_03  H44  N26  C25  C24   180.00   0.0  0
 N40  CONST_04  C22  N21  C20  C12   180.00   0.0  0
 N40  CONST_05  O32  C20  N21  C22     0.00   0.0  0
 N40  CONST_06  H43  N21  C20  C12     0.00   0.0  0
 N40  Var_01    C17  C16  C15  C14    54.98  30.0  1
 N40  Var_02    C17  C18  C19  C14   -55.96  30.0  1
 N40  Var_03    C18  C17  C16  C15   -55.32  30.0  1
 N40  Var_04    C19  C18  C17  C16    55.69  30.0  1
 N40  Var_05    N26  C27  C28  C24    23.28  30.0  1
 N40  Var_06    C28  C27  N26  C25   -15.34  30.0  1
 N40  Var_07    C06  C05  C04  C03  -179.07  30.0  2
 N40  Var_08    C12  N11  S02  C03    62.97  30.0  3
 N40  Var_09    C07  C06  C05  C04   177.40  30.0  1
 N40  Var_10    O01  S02  C03  C04   -62.95  30.0  1
 N40  Var_11    C08  C07  C06  C05   178.87  30.0  2
 N40  Var_12    S02  C03  C04  C05   174.44  30.0  3
 N40  Var_13    C09  C08  C07  C06   179.21  30.0  3
 N40  Var_14    C10  C09  C08  C07   179.31  30.0  1
 N40  Var_15    H15  C10  C09  C08  -179.48  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
 N40  chir_01  C12  C20  N11  C13  negativ
 N40  chir_02  C14  C13  C15  C19  positiv
 N40  chir_03  C22  N21  C30  C23  positiv
 N40  chir_04  C24  C25  C23  C28  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
 N40  plan-1  C12  0.020
 N40  plan-1  C20  0.020
 N40  plan-1  C22  0.020
 N40  plan-1  N21  0.020
 N40  plan-1  O32  0.020
 N40  plan-1  H43  0.020
 N40  plan-2  C24  0.020
 N40  plan-2  C25  0.020
 N40  plan-2  C27  0.020
 N40  plan-2  N26  0.020
 N40  plan-2  O29  0.020
 N40  plan-2  H44  0.020

