# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 06:57:56 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: N-{(1S,2R)-1-benzyl-3-[(cyclopropylmethyl)(furan-2-ylsulfonyl)amino]-2-hydroxypropyl}-N'-methylbutanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC2CC2)[S](=O)(=O)c3occc3
#
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
 MUV  MUV  N-{(1S,2R)-1-benzyl-3-[(cyclopropylmethyl)(furan-2-ylsulfonyl)amino]-2-hydroxypropyl}-N'-methylbutanediamide  ligand  64  33  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MUV
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
 MUV  O26   O  O     0  -0.507   6.3522  -1.6002   2.6934
 MUV  C25   C  C     0   0.562   6.3591  -0.7367   1.8246
 MUV  N27   N  NH1   0  -0.627   7.4731  -0.3936   1.1641
 MUV  C28   C  CH3   0  -0.514   8.7610  -0.9771   1.4557
 MUV  C24   C  CH2   0  -0.575   5.1157   0.0397   1.4478
 MUV  C23   C  CH2   0  -0.577   3.8650  -0.8276   1.4841
 MUV  C21   C  C     0   0.575   2.6239  -0.0014   1.2189
 MUV  O22   O  O     0  -0.494   2.4600   1.0946   1.7341
 MUV  N20   N  NH1   0  -0.640   1.7222  -0.5768   0.4017
 MUV  C19   C  CH1   0  -0.087   0.5580   0.0986  -0.1213
 MUV  C32   C  CH2   0  -0.562   0.7842   0.4265  -1.6085
 MUV  C38   C  CR6   0   0.162   2.0218   1.2545  -1.8055
 MUV  C37   C  CR16  0  -0.314   3.2425   0.6566  -2.1073
 MUV  C36   C  CR16  0  -0.240   4.3985   1.4174  -2.2263
 MUV  C35   C  CR16  0  -0.273   4.3481   2.7930  -2.0468
 MUV  C34   C  CR16  0  -0.240   3.1342   3.4008  -1.7515
 MUV  C33   C  CR16  0  -0.294   1.9834   2.6356  -1.6308
 MUV  C17   C  CH1   0   0.025  -0.6982  -0.7456   0.1420
 MUV  O18   O  OH1   0  -0.666  -0.6790  -1.9589  -0.5651
 MUV  C16   C  CH2   0  -0.345  -1.9620   0.0913  -0.0871
 MUV  N11   N  N     0  -0.573  -3.1876  -0.6879  -0.1918
 MUV  C12   C  CH2   0  -0.320  -3.8887  -0.7520  -1.4739
 MUV  C13   C  CH1   0  -0.244  -3.3024  -1.7596  -2.4234
 MUV  C14   C  CH2   0  -0.493  -3.6085  -1.6200  -3.8780
 MUV  C15   C  CH2   0  -0.545  -2.2156  -1.3642  -3.3898
 MUV  S8    S  S     0   1.355  -3.9734  -1.1739   1.1492
 MUV  O9    O  OS    0  -0.639  -4.6972  -2.3970   0.8589
 MUV  O10   O  OS    0  -0.642  -3.0260  -1.1156   2.2475
 MUV  C5    C  CR5   0   0.121  -5.2179   0.0185   1.4476
 MUV  O4    O  O     0  -0.389  -4.8215   1.2537   1.8048
 MUV  C3    C  CR15  0   0.025  -5.9372   1.9948   1.9383
 MUV  C2    C  CR15  0  -0.326  -7.0375   1.2513   1.6685
 MUV  C1    C  CR15  0  -0.309  -6.5664  -0.0523   1.3407
 MUV  HN27  H  HNH1  0   0.400   7.4258   0.3271   0.4647
 MUV  H281  H  HCH3  0   0.238   8.7551  -2.0572   1.3079
 MUV  H282  H  HCH3  0   0.250   9.4948  -0.5452   0.7815
 MUV  H283  H  HCH3  0   0.237   9.0756  -0.7748   2.4805
 MUV  H241  H  HCH2  0   0.278   5.0151   0.8610   2.1621
 MUV  H242  H  HCH2  0   0.258   5.2242   0.5005   0.4630
 MUV  H231  H  HCH2  0   0.256   3.9508  -1.6439   0.7641
 MUV  H232  H  HCH2  0   0.277   3.7626  -1.2883   2.4698
 MUV  HN20  H  HNH1  0   0.392   1.9529  -1.4667  -0.0122
 MUV  H19   H  HCH1  0   0.267   0.4570   1.0344   0.4325
 MUV  H321  H  HCH2  0   0.251   0.8690  -0.5028  -2.1786
 MUV  H322  H  HCH2  0   0.258  -0.0811   0.9615  -2.0075
 MUV  H37   H  HCR6  0   0.245   3.2920  -0.4162  -2.2526
 MUV  H36   H  HCR6  0   0.253   5.3382   0.9349  -2.4640
 MUV  H35   H  HCR6  0   0.252   5.2466   3.3892  -2.1411
 MUV  H34   H  HCR6  0   0.251   3.0838   4.4738  -1.6168
 MUV  H33   H  HCR6  0   0.243   1.0417   3.1188  -1.3951
 MUV  H17   H  HCH1  0   0.256  -0.6696  -1.0235   1.1972
 MUV  HO18  H  HOH1  0   0.469  -0.9705  -1.8212  -1.4732
 MUV  H161  H  HCH2  0   0.281  -2.0280   0.8383   0.7070
 MUV  H162  H  HCH2  0   0.266  -1.9003   0.6650  -1.0127
 MUV  H121  H  HCH2  0   0.276  -4.9377  -0.9952  -1.2987
 MUV  H122  H  HCH2  0   0.263  -3.8819   0.2451  -1.9240
 MUV  H13   H  HCH1  0   0.277  -3.2611  -2.7714  -2.0345
 MUV  H141  H  HCH2  0   0.263  -3.7938  -2.5201  -4.4488
 MUV  H142  H  HCH2  0   0.255  -4.1925  -0.7634  -4.1926
 MUV  H151  H  HCH2  0   0.259  -1.8681  -0.3377  -3.3891
 MUV  H152  H  HCH2  0   0.269  -1.4541  -2.0938  -3.6399
 MUV  H3    H  HCR5  0   0.298  -5.7996   3.0229   2.2310
 MUV  H2    H  HCR5  0   0.282  -8.0612   1.5854   1.7002
 MUV  H1    H  HCR5  0   0.291  -7.1516  -0.9145   1.0674

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
 MUV  O26  C25   double    1.225  0.020  1.225
 MUV  C25  N27   single    1.340  0.020  1.340
 MUV  C25  C24   single    1.514  0.020  1.514
 MUV  N27  C28   single    1.444  0.020  1.444
 MUV  N27  HN27  single    0.860  0.020  1.020
 MUV  C28  H281  single    0.970  0.020  1.090
 MUV  C28  H282  single    0.970  0.020  1.090
 MUV  C28  H283  single    0.970  0.020  1.090
 MUV  C24  C23   single    1.522  0.020  1.522
 MUV  C24  H241  single    0.970  0.020  1.090
 MUV  C24  H242  single    0.970  0.020  1.090
 MUV  C23  C21   single    1.514  0.020  1.514
 MUV  C23  H231  single    0.970  0.020  1.090
 MUV  C23  H232  single    0.970  0.020  1.090
 MUV  C21  O22   double    1.222  0.020  1.222
 MUV  C21  N20   single    1.346  0.020  1.346
 MUV  N20  C19   single    1.444  0.020  1.444
 MUV  N20  HN20  single    0.860  0.020  1.020
 MUV  C19  C32   single    1.540  0.020  1.540
 MUV  C19  C17   single    1.536  0.020  1.536
 MUV  C19  H19   single    0.970  0.020  1.090
 MUV  C32  C38   single    1.502  0.020  1.502
 MUV  C32  H321  single    0.970  0.020  1.090
 MUV  C32  H322  single    0.970  0.020  1.090
 MUV  C38  C37   aromatic  1.392  0.020  1.392
 MUV  C38  C33   aromatic  1.393  0.020  1.393
 MUV  C37  C36   aromatic  1.389  0.020  1.389
 MUV  C37  H37   single    0.930  0.020  1.080
 MUV  C36  C35   aromatic  1.388  0.020  1.388
 MUV  C36  H36   single    0.930  0.020  1.080
 MUV  C35  C34   aromatic  1.389  0.020  1.389
 MUV  C35  H35   single    0.930  0.020  1.080
 MUV  C34  C33   aromatic  1.387  0.020  1.387
 MUV  C34  H34   single    0.930  0.020  1.080
 MUV  C33  H33   single    0.930  0.020  1.080
 MUV  C17  C16   single    1.533  0.020  1.533
 MUV  C17  O18   single    1.405  0.020  1.405
 MUV  C17  H17   single    0.970  0.020  1.090
 MUV  O18  HO18  single    0.850  0.020  0.980
 MUV  C16  N11   single    1.456  0.020  1.456
 MUV  C16  H161  single    0.970  0.020  1.090
 MUV  C16  H162  single    0.970  0.020  1.090
 MUV  N11  S8    single    1.628  0.020  1.628
 MUV  N11  C12   single    1.463  0.020  1.463
 MUV  C12  C13   single    1.504  0.020  1.504
 MUV  C12  H121  single    0.970  0.020  1.090
 MUV  C12  H122  single    0.970  0.020  1.090
 MUV  C13  C14   single    1.493  0.020  1.493
 MUV  C13  C15   single    1.507  0.020  1.507
 MUV  C13  H13   single    0.970  0.020  1.090
 MUV  C14  C15   single    1.498  0.020  1.498
 MUV  C14  H141  single    0.970  0.020  1.090
 MUV  C14  H142  single    0.970  0.020  1.090
 MUV  C15  H151  single    0.970  0.020  1.090
 MUV  C15  H152  single    0.970  0.020  1.090
 MUV  S8   O9    double    1.451  0.020  1.451
 MUV  S8   O10   double    1.452  0.020  1.452
 MUV  S8   C5    single    1.749  0.020  1.749
 MUV  C5   O4    aromatic  1.345  0.020  1.345
 MUV  C5   C1    aromatic  1.355  0.020  1.355
 MUV  O4   C3    aromatic  1.346  0.020  1.346
 MUV  C3   C2    aromatic  1.355  0.020  1.355
 MUV  C3   H3    single    0.930  0.020  1.080
 MUV  C2   C1    aromatic  1.424  0.020  1.424
 MUV  C2   H2    single    0.930  0.020  1.080
 MUV  C1   H1    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
 MUV  C24   C25  N27   115.40  3.000
 MUV  C24   C25  O26   122.25  3.000
 MUV  N27   C25  O26   122.33  3.000
 MUV  HN27  N27  C28   118.17  3.000
 MUV  HN27  N27  C25   119.17  3.000
 MUV  C28   N27  C25   122.60  3.000
 MUV  H283  C28  H282  108.33  3.000
 MUV  H283  C28  H281  108.21  3.000
 MUV  H282  C28  H281  108.27  3.000
 MUV  H283  C28  N27   111.85  3.000
 MUV  H282  C28  N27   108.46  3.000
 MUV  H281  C28  N27   111.61  3.000
 MUV  H242  C24  H241  106.33  3.000
 MUV  H242  C24  C23   110.08  3.000
 MUV  H241  C24  C23   109.68  3.000
 MUV  H242  C24  C25   111.05  3.000
 MUV  H241  C24  C25   107.36  3.000
 MUV  C23   C24  C25   112.13  3.000
 MUV  H232  C23  H231  106.68  3.000
 MUV  H232  C23  C21   108.13  3.000
 MUV  H231  C23  C21   110.91  3.000
 MUV  H232  C23  C24   109.79  3.000
 MUV  H231  C23  C24   110.22  3.000
 MUV  C21   C23  C24   110.99  3.000
 MUV  N20   C21  O22   123.33  3.000
 MUV  N20   C21  C23   114.96  3.000
 MUV  O22   C21  C23   121.70  3.000
 MUV  HN20  N20  C19   116.65  3.000
 MUV  HN20  N20  C21   118.25  3.000
 MUV  C19   N20  C21   124.06  3.000
 MUV  H19   C19  C17   107.96  3.000
 MUV  H19   C19  C32   108.72  3.000
 MUV  C17   C19  C32   113.75  3.000
 MUV  H19   C19  N20   106.96  3.000
 MUV  C17   C19  N20   109.88  3.000
 MUV  C32   C19  N20   109.33  3.000
 MUV  H322  C32  H321  106.69  3.000
 MUV  H322  C32  C38   109.55  3.000
 MUV  H321  C32  C38   109.64  3.000
 MUV  H322  C32  C19   109.91  3.000
 MUV  H321  C32  C19   109.51  3.000
 MUV  C38   C32  C19   111.42  3.000
 MUV  C33   C38  C37   118.50  3.000
 MUV  C33   C38  C32   120.50  3.000
 MUV  C37   C38  C32   120.94  3.000
 MUV  H37   C37  C36   119.52  3.000
 MUV  H37   C37  C38   119.62  3.000
 MUV  C36   C37  C38   120.87  3.000
 MUV  H36   C36  C35   120.10  3.000
 MUV  H36   C36  C37   119.81  3.000
 MUV  C35   C36  C37   120.10  3.000
 MUV  H35   C35  C34   120.19  3.000
 MUV  H35   C35  C36   120.29  3.000
 MUV  C34   C35  C36   119.52  3.000
 MUV  H34   C34  C33   119.83  3.000
 MUV  H34   C34  C35   120.05  3.000
 MUV  C33   C34  C35   120.13  3.000
 MUV  H33   C33  C34   119.57  3.000
 MUV  H33   C33  C38   119.54  3.000
 MUV  C34   C33  C38   120.89  3.000
 MUV  H17   C17  C16   107.76  3.000
 MUV  H17   C17  O18   105.45  3.000
 MUV  C16   C17  O18   114.06  3.000
 MUV  H17   C17  C19   106.52  3.000
 MUV  O18   C17  C19   112.16  3.000
 MUV  C16   C17  C19   110.40  3.000
 MUV  HO18  O18  C17   110.29  3.000
 MUV  H162  C16  H161  105.11  3.000
 MUV  H162  C16  N11   105.55  3.000
 MUV  H161  C16  N11   111.55  3.000
 MUV  H162  C16  C17   111.55  3.000
 MUV  H161  C16  C17   108.33  3.000
 MUV  N11   C16  C17   114.37  3.000
 MUV  S8    N11  C12   118.52  3.000
 MUV  C12   N11  C16   119.34  3.000
 MUV  S8    N11  C16   120.44  3.000
 MUV  H122  C12  H121  105.97  3.000
 MUV  H122  C12  C13   110.40  3.000
 MUV  H121  C12  C13   109.09  3.000
 MUV  H122  C12  N11   108.53  3.000
 MUV  H121  C12  N11   109.26  3.000
 MUV  C13   C12  N11   113.33  3.000
 MUV  H13   C13  C15   116.56  3.000
 MUV  H13   C13  C14   116.38  3.000
 MUV  C15   C13  C14    59.91  3.000
 MUV  H13   C13  C12   114.42  3.000
 MUV  C15   C13  C12   120.69  3.000
 MUV  C14   C13  C12   118.20  3.000
 MUV  H142  C14  H141  114.35  3.000
 MUV  H142  C14  C15   117.44  3.000
 MUV  H141  C14  C15   118.24  3.000
 MUV  H142  C14  C13   117.87  3.000
 MUV  H141  C14  C13   118.12  3.000
 MUV  C15   C14  C13    60.51  3.000
 MUV  H152  C15  H151  114.36  3.000
 MUV  H152  C15  C14   117.60  3.000
 MUV  H151  C15  C14   117.39  3.000
 MUV  H152  C15  C13   118.56  3.000
 MUV  H151  C15  C13   118.64  3.000
 MUV  C14   C15  C13    59.58  3.000
 MUV  C5    S8   O10   107.93  3.000
 MUV  C5    S8   O9    104.71  3.000
 MUV  O10   S8   O9    120.73  3.000
 MUV  C5    S8   N11   106.28  3.000
 MUV  O10   S8   N11   107.22  3.000
 MUV  O9    S8   N11   109.12  3.000
 MUV  C1    C5   O4    111.24  3.000
 MUV  C1    C5   S8    131.24  3.000
 MUV  O4    C5   S8    117.48  3.000
 MUV  C3    O4   C5    106.72  3.000
 MUV  H3    C3   C2    132.93  3.000
 MUV  H3    C3   O4    116.51  3.000
 MUV  C2    C3   O4    110.56  3.000
 MUV  H2    C2   C1    127.22  3.000
 MUV  H2    C2   C3    126.55  3.000
 MUV  C1    C2   C3    106.22  3.000
 MUV  H1    C1   C2    127.68  3.000
 MUV  H1    C1   C5    127.06  3.000
 MUV  C2    C1   C5    105.26  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
 MUV  CONST_01  C35   C36  C37  C38     0.00   0.0  0
 MUV  CONST_02  C35   C34  C33  C38     0.00   0.0  0
 MUV  CONST_03  C34   C33  C38  C37     0.00   0.0  0
 MUV  CONST_04  C34   C35  C36  C37     0.00   0.0  0
 MUV  CONST_05  C33   C38  C37  C36     0.00   0.0  0
 MUV  CONST_06  C33   C34  C35  C36     0.00   0.0  0
 MUV  CONST_07  C2    C3   O4   C5      0.00   0.0  0
 MUV  CONST_08  C3    C2   C1   C5      0.00   0.0  0
 MUV  CONST_09  C2    C1   C5   O4      0.00   0.0  0
 MUV  CONST_10  C1    C2   C3   O4      0.00   0.0  0
 MUV  CONST_11  C1    C5   O4   C3      0.00   0.0  0
 MUV  CONST_12  C36   C37  C38  C32   180.00   0.0  0
 MUV  CONST_13  C34   C33  C38  C32   180.00   0.0  0
 MUV  CONST_14  C3    O4   C5   S8    180.00   0.0  0
 MUV  CONST_15  C2    C1   C5   S8    180.00   0.0  0
 MUV  CONST_16  H36   C36  C37  C38   180.00   0.0  0
 MUV  CONST_17  H34   C34  C33  C38   180.00   0.0  0
 MUV  CONST_18  H33   C33  C38  C37   180.00   0.0  0
 MUV  CONST_19  H35   C35  C36  C37   180.00   0.0  0
 MUV  CONST_20  H37   C37  C36  C35   180.00   0.0  0
 MUV  CONST_21  H3    C3   O4   C5    180.00   0.0  0
 MUV  CONST_22  H2    C2   C1   C5    180.00   0.0  0
 MUV  CONST_23  H1    C1   C5   O4    180.00   0.0  0
 MUV  CONST_24  C28   N27  C25  O26     0.00   0.0  0
 MUV  CONST_25  C24   C25  N27  C28   180.00   0.0  0
 MUV  CONST_26  C19   N20  C21  C23   180.00   0.0  0
 MUV  CONST_27  C19   N20  C21  O22     0.00   0.0  0
 MUV  CONST_28  HN27  N27  C25  O26   180.00   0.0  0
 MUV  CONST_29  HN20  N20  C21  C23     0.00   0.0  0
 MUV  Var_01    C15   C14  C13  C12   111.01  30.0  1
 MUV  Var_02    H151  C15  C14  C13  -108.77  30.0  1
 MUV  Var_03    C37   C38  C32  C19    94.23  30.0  2
 MUV  Var_04    O4    C5   S8   N11   -67.43  30.0  2
 MUV  Var_05    C14   C13  C12  N11  -160.13  30.0  3
 MUV  Var_06    C5    S8   N11  C16    95.53  30.0  3
 MUV  Var_07    C13   C12  N11  C16    81.51  30.0  3
 MUV  Var_08    C23   C24  C25  O26   -37.19  30.0  3
 MUV  Var_09    C21   C23  C24  C25   175.18  30.0  3
 MUV  Var_10    O22   C21  C23  C24   -43.22  30.0  3
 MUV  Var_11    H281  C28  N27  C25    60.16  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
 MUV  chir_01  C19  N20  C32  C17  negativ
 MUV  chir_02  C17  O18  C19  C16  negativ
 MUV  chir_03  C13  C12  C14  C15  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
 MUV  plan-1  S8    0.020
 MUV  plan-1  C5    0.020
 MUV  plan-1  O4    0.020
 MUV  plan-1  C3    0.020
 MUV  plan-1  C2    0.020
 MUV  plan-1  C1    0.020
 MUV  plan-1  H3    0.020
 MUV  plan-1  H2    0.020
 MUV  plan-1  H1    0.020
 MUV  plan-2  C32   0.020
 MUV  plan-2  C38   0.020
 MUV  plan-2  C37   0.020
 MUV  plan-2  C36   0.020
 MUV  plan-2  C35   0.020
 MUV  plan-2  C34   0.020
 MUV  plan-2  C33   0.020
 MUV  plan-2  H37   0.020
 MUV  plan-2  H36   0.020
 MUV  plan-2  H35   0.020
 MUV  plan-2  H34   0.020
 MUV  plan-2  H33   0.020
 MUV  plan-3  C23   0.020
 MUV  plan-3  C21   0.020
 MUV  plan-3  O22   0.020
 MUV  plan-3  N20   0.020
 MUV  plan-3  C19   0.020
 MUV  plan-3  HN20  0.020
 MUV  plan-4  O26   0.020
 MUV  plan-4  C25   0.020
 MUV  plan-4  N27   0.020
 MUV  plan-4  C28   0.020
 MUV  plan-4  C24   0.020
 MUV  plan-4  HN27  0.020

