# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 21:09:05 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: (2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@@H](N)CC1CCCCC1
#
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
 MP0  MP0  (2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide  peptide  55  21  .  2022-07-25  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_MP0
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
 MP0  N5    N  NH2   0  -0.807  -1.4178   0.3359   1.7847
 MP0  O5    O  OH1   0  -0.669   0.1099   1.9069  -0.0546
 MP0  N6    N  NH1   0  -0.625   4.3380  -1.6985  -0.8326
 MP0  O6    O  O     0  -0.503   3.4754  -1.6029   1.2360
 MP0  C21   C  CH1   0  -0.120  -1.3704   0.0267   0.3584
 MP0  C22   C  CH2   0  -0.414  -2.5456   0.5906  -0.4449
 MP0  C23   C  CH1   0  -0.228  -3.9295   0.1409   0.0191
 MP0  C24   C  CH2   0  -0.425  -4.1098  -1.3761  -0.0485
 MP0  C25   C  CH2   0  -0.411  -5.0182   0.8367  -0.8001
 MP0  C26   C  CH2   0  -0.427  -5.5129  -1.8063   0.3706
 MP0  C27   C  CH2   0  -0.431  -6.4214   0.4136  -0.3778
 MP0  C28   C  CH2   0  -0.429  -6.5857  -1.1005  -0.4510
 MP0  C29   C  CH1   0   0.051  -0.0289   0.5049  -0.2180
 MP0  C30   C  CH2   0  -0.431   1.1474  -0.2742   0.3722
 MP0  C31   C  CH1   0  -0.397   2.4158  -0.2708  -0.4858
 MP0  C32   C  CH2   0  -0.404   3.0957   1.0942  -0.7405
 MP0  C33   C  CH1   0  -0.239   4.0536   1.6488   0.3203
 MP0  C34   C  CH3   0  -0.650   4.6803   2.9361  -0.2112
 MP0  C35   C  CH3   0  -0.662   3.4100   1.9084   1.6785
 MP0  C36   C  C     0   0.569   3.4412  -1.2538   0.0621
 MP0  C37   C  CH3   0  -0.513   5.4248  -2.5768  -0.4720
 MP0  HN5   H  HNH2  0   0.339  -1.7542   1.2824   1.9213
 MP0  HO5   H  HOH1  0   0.439   0.2714   2.0720   0.8807
 MP0  H21   H  HCH1  0   0.228  -1.3755  -1.0637   0.2619
 MP0  H22   H  HCH2  0   0.216  -2.5005   1.6852  -0.4112
 MP0  H22A  H  HCH2  0   0.206  -2.4203   0.3126  -1.4984
 MP0  H23   H  HCH1  0   0.197  -4.0627   0.4506   1.0652
 MP0  H24   H  HCH2  0   0.203  -3.9136  -1.7131  -1.0742
 MP0  H24A  H  HCH2  0   0.226  -3.3739  -1.8801   0.5842
 MP0  H25   H  HCH2  0   0.221  -4.9076   1.9218  -0.7113
 MP0  H25A  H  HCH2  0   0.202  -4.8742   0.5993  -1.8616
 MP0  H26   H  HCH2  0   0.223  -5.6149  -2.8908   0.2781
 MP0  H26A  H  HCH2  0   0.206  -5.6570  -1.5726   1.4315
 MP0  H27   H  HCH2  0   0.206  -6.6084   0.7498   0.6481
 MP0  H27A  H  HCH2  0   0.223  -7.1681   0.9073  -1.0050
 MP0  H28   H  HCH2  0   0.206  -6.5092  -1.4211  -1.4962
 MP0  H28A  H  HCH2  0   0.224  -7.5813  -1.3935  -0.1083
 MP0  H29   H  HCH1  0   0.217  -0.0577   0.3367  -1.3014
 MP0  H30   H  HCH2  0   0.232   1.3387   0.0742   1.3877
 MP0  H30A  H  HCH2  0   0.229   0.8277  -1.3149   0.4776
 MP0  H31   H  HCH1  0   0.255   2.1167  -0.6398  -1.4746
 MP0  H32   H  HCH2  0   0.222   3.6669   1.0089  -1.6704
 MP0  H32A  H  HCH2  0   0.243   2.3199   1.8350  -0.9396
 MP0  H33   H  HCH1  0   0.214   4.8640   0.9251   0.4644
 MP0  H34   H  HCH3  0   0.213   3.9210   3.7108  -0.3458
 MP0  H34A  H  HCH3  0   0.225   5.4301   3.3267   0.4789
 MP0  H34B  H  HCH3  0   0.222   5.1661   2.7784  -1.1760
 MP0  H35   H  HCH3  0   0.206   2.5510   2.5773   1.5871
 MP0  H35A  H  HCH3  0   0.232   3.0785   0.9904   2.1606
 MP0  H35B  H  HCH3  0   0.225   4.1238   2.3876   2.3518
 MP0  H55   H  HNH1  0   0.399   4.2612  -1.4049  -1.7917
 MP0  H37   H  HCH3  0   0.234   6.0536  -2.1395   0.3044
 MP0  H37A  H  HCH3  0   0.234   5.0659  -3.5432  -0.1150
 MP0  H58   H  HCH3  0   0.247   6.0381  -2.7455  -1.3527
 MP0  H2    H  HNH2  0   0.351  -2.0908  -0.2587   2.2499

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
 MP0  N5   C21   single  1.460  0.020  1.460
 MP0  N5   HN5   single  0.890  0.020  1.040
 MP0  O5   C29   single  1.418  0.020  1.418
 MP0  O5   HO5   single  0.850  0.020  0.980
 MP0  N6   C37   single  1.443  0.020  1.443
 MP0  N6   H55   single  0.860  0.020  1.020
 MP0  O6   C36   double  1.225  0.020  1.225
 MP0  C21  C29   single  1.536  0.020  1.536
 MP0  C21  C22   single  1.531  0.020  1.531
 MP0  C21  H21   single  0.970  0.020  1.090
 MP0  C22  H22   single  0.970  0.020  1.090
 MP0  C22  H22A  single  0.970  0.020  1.090
 MP0  C23  C22   single  1.527  0.020  1.527
 MP0  C23  C25   single  1.530  0.020  1.530
 MP0  C23  C24   single  1.529  0.020  1.529
 MP0  C23  H23   single  0.970  0.020  1.090
 MP0  C24  H24   single  0.970  0.020  1.090
 MP0  C24  H24A  single  0.970  0.020  1.090
 MP0  C25  H25   single  0.970  0.020  1.090
 MP0  C25  H25A  single  0.970  0.020  1.090
 MP0  C26  C24   single  1.526  0.020  1.526
 MP0  C26  C28   single  1.525  0.020  1.525
 MP0  C26  H26   single  0.970  0.020  1.090
 MP0  C26  H26A  single  0.970  0.020  1.090
 MP0  C27  C25   single  1.525  0.020  1.525
 MP0  C27  C28   single  1.525  0.020  1.525
 MP0  C27  H27   single  0.970  0.020  1.090
 MP0  C27  H27A  single  0.970  0.020  1.090
 MP0  C28  H28   single  0.970  0.020  1.090
 MP0  C28  H28A  single  0.970  0.020  1.090
 MP0  C29  H29   single  0.970  0.020  1.090
 MP0  C30  C29   single  1.529  0.020  1.529
 MP0  C30  C31   single  1.531  0.020  1.531
 MP0  C30  H30   single  0.970  0.020  1.090
 MP0  C30  H30A  single  0.970  0.020  1.090
 MP0  C31  C36   single  1.522  0.020  1.522
 MP0  C31  H31   single  0.970  0.020  1.090
 MP0  C32  C31   single  1.546  0.020  1.546
 MP0  C32  C33   single  1.533  0.020  1.533
 MP0  C32  H32   single  0.970  0.020  1.090
 MP0  C32  H32A  single  0.970  0.020  1.090
 MP0  C33  H33   single  0.970  0.020  1.090
 MP0  C34  C33   single  1.527  0.020  1.527
 MP0  C34  H34   single  0.970  0.020  1.090
 MP0  C34  H34A  single  0.970  0.020  1.090
 MP0  C34  H34B  single  0.970  0.020  1.090
 MP0  C35  C33   single  1.525  0.020  1.525
 MP0  C35  H35   single  0.970  0.020  1.090
 MP0  C35  H35A  single  0.970  0.020  1.090
 MP0  C35  H35B  single  0.970  0.020  1.090
 MP0  C36  N6    single  1.343  0.020  1.343
 MP0  C37  H37   single  0.970  0.020  1.090
 MP0  C37  H37A  single  0.970  0.020  1.090
 MP0  C37  H58   single  0.970  0.020  1.090
 MP0  N5   H2    single  0.890  0.020  1.040

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
 MP0  H2    N5   HN5   105.43  3.000
 MP0  H2    N5   C21   110.26  3.000
 MP0  HN5   N5   C21   109.88  3.000
 MP0  HO5   O5   C29   107.32  3.000
 MP0  H55   N6   C37   118.25  3.000
 MP0  H55   N6   C36   119.19  3.000
 MP0  C37   N6   C36   122.56  3.000
 MP0  H21   C21  C29   106.32  3.000
 MP0  H21   C21  C22   108.49  3.000
 MP0  C29   C21  C22   111.02  3.000
 MP0  H21   C21  N5    107.27  3.000
 MP0  C22   C21  N5    114.18  3.000
 MP0  C29   C21  N5    109.20  3.000
 MP0  H22A  C22  H22   106.14  3.000
 MP0  H22A  C22  C23   108.70  3.000
 MP0  H22   C22  C23   108.79  3.000
 MP0  C23   C22  C21   115.32  3.000
 MP0  H22A  C22  C21   108.84  3.000
 MP0  H22   C22  C21   108.66  3.000
 MP0  H23   C23  C25   107.17  3.000
 MP0  H23   C23  C24   107.89  3.000
 MP0  C25   C23  C24   110.10  3.000
 MP0  H23   C23  C22   108.42  3.000
 MP0  C24   C23  C22   112.68  3.000
 MP0  C25   C23  C22   110.38  3.000
 MP0  H24A  C24  H24   106.19  3.000
 MP0  H24A  C24  C26   109.26  3.000
 MP0  H24   C24  C26   109.54  3.000
 MP0  C26   C24  C23   112.08  3.000
 MP0  H24A  C24  C23   110.63  3.000
 MP0  H24   C24  C23   108.96  3.000
 MP0  H25A  C25  H25   106.25  3.000
 MP0  H25A  C25  C27   109.19  3.000
 MP0  H25   C25  C27   110.22  3.000
 MP0  C27   C25  C23   112.35  3.000
 MP0  H25A  C25  C23   109.04  3.000
 MP0  H25   C25  C23   109.61  3.000
 MP0  H26A  C26  H26   106.33  3.000
 MP0  H26A  C26  C28   109.30  3.000
 MP0  H26   C26  C28   110.36  3.000
 MP0  H26A  C26  C24   109.06  3.000
 MP0  H26   C26  C24   110.01  3.000
 MP0  C28   C26  C24   111.62  3.000
 MP0  H27A  C27  H27   106.39  3.000
 MP0  H27A  C27  C28   110.33  3.000
 MP0  H27   C27  C28   109.35  3.000
 MP0  H27A  C27  C25   110.14  3.000
 MP0  H27   C27  C25   109.34  3.000
 MP0  C28   C27  C25   111.18  3.000
 MP0  H28A  C28  H28   106.51  3.000
 MP0  H28A  C28  C27   110.44  3.000
 MP0  H28   C28  C27   109.19  3.000
 MP0  H28A  C28  C26   110.36  3.000
 MP0  H28   C28  C26   109.24  3.000
 MP0  C27   C28  C26   110.98  3.000
 MP0  H29   C29  C30   108.86  3.000
 MP0  C30   C29  C21   111.61  3.000
 MP0  H29   C29  C21   107.45  3.000
 MP0  C30   C29  O5    112.57  3.000
 MP0  H29   C29  O5    105.54  3.000
 MP0  C21   C29  O5    110.48  3.000
 MP0  H30A  C30  H30   105.40  3.000
 MP0  H30A  C30  C31   107.35  3.000
 MP0  H30   C30  C31   112.07  3.000
 MP0  H30A  C30  C29   107.28  3.000
 MP0  H30   C30  C29   109.37  3.000
 MP0  C31   C30  C29   114.82  3.000
 MP0  H31   C31  C36   106.91  3.000
 MP0  H31   C31  C32   105.57  3.000
 MP0  C36   C31  C32   109.46  3.000
 MP0  C32   C31  C30   117.29  3.000
 MP0  H31   C31  C30   106.17  3.000
 MP0  C36   C31  C30   110.78  3.000
 MP0  H32A  C32  H32   105.60  3.000
 MP0  H32A  C32  C33   108.96  3.000
 MP0  H32   C32  C33   106.86  3.000
 MP0  H32A  C32  C31   108.47  3.000
 MP0  H32   C32  C31   107.50  3.000
 MP0  C33   C32  C31   118.70  3.000
 MP0  H33   C33  C35   107.90  3.000
 MP0  C35   C33  C34   109.85  3.000
 MP0  H33   C33  C34   107.39  3.000
 MP0  C35   C33  C32   114.46  3.000
 MP0  C34   C33  C32   108.69  3.000
 MP0  H33   C33  C32   108.30  3.000
 MP0  H34B  C34  H34A  107.75  3.000
 MP0  H34B  C34  H34   107.62  3.000
 MP0  H34A  C34  H34   107.54  3.000
 MP0  H34B  C34  C33   111.62  3.000
 MP0  H34A  C34  C33   111.32  3.000
 MP0  H34   C34  C33   110.80  3.000
 MP0  H35B  C35  H35A  107.22  3.000
 MP0  H35B  C35  H35   107.26  3.000
 MP0  H35A  C35  H35   108.30  3.000
 MP0  H35B  C35  C33   110.36  3.000
 MP0  H35A  C35  C33   112.29  3.000
 MP0  H35   C35  C33   111.19  3.000
 MP0  C31   C36  O6    123.20  3.000
 MP0  C31   C36  N6    115.08  3.000
 MP0  O6    C36  N6    121.70  3.000
 MP0  H58   C37  H37A  108.27  3.000
 MP0  H58   C37  H37   108.30  3.000
 MP0  H37A  C37  H37   108.18  3.000
 MP0  H58   C37  N6    108.49  3.000
 MP0  H37A  C37  N6    111.91  3.000
 MP0  H37   C37  N6    111.59  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
 MP0  CONST_01  C37  N6   C36  O6     0.00   0.0  0
 MP0  CONST_02  C37  N6   C36  C31  180.00   0.0  0
 MP0  CONST_03  H55  N6   C36  O6   180.00   0.0  0
 MP0  Var_01    C28  C27  C25  C23  -55.65  30.0  1
 MP0  Var_02    C28  C26  C24  C23   55.26  30.0  1
 MP0  Var_03    C27  C28  C26  C24  -55.02  30.0  1
 MP0  Var_04    C34  C33  C32  C31  175.27  30.0  3
 MP0  Var_05    H34  C34  C33  C32   64.83  30.0  3
 MP0  Var_06    H35  C35  C33  C32  -55.78  30.0  3
 MP0  Var_07    H37  C37  N6   C36  -57.58  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
 MP0  chir_01  C21  N5   C29  C22  positiv
 MP0  chir_02  C23  C22  C25  C24  negativ
 MP0  chir_03  C29  O5   C30  C21  negativ
 MP0  chir_04  C31  C32  C36  C30  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
 MP0  plan-1  N6   0.020
 MP0  plan-1  O6   0.020
 MP0  plan-1  C31  0.020
 MP0  plan-1  C36  0.020
 MP0  plan-1  C37  0.020
 MP0  plan-1  H55  0.020

