# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 13:22:19 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)carbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[C@H](NC(=O)NC1(C)CCCCC1)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](CC4CCC4)[C@@H](O)C(N)=O)C3(C)C
#
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
 MCX  MCX  (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)carbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide  ligand  91  40  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MCX
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
 MCX  C1   C  C     0   0.753   3.6470  -0.2090  -0.9182
 MCX  O2   O  O     0  -0.525   3.5833   1.0142  -0.8665
 MCX  N3   N  NH1   0  -0.702   4.4934  -0.9543  -0.1714
 MCX  C4   C  CT    0   0.117   5.4581  -0.4335   0.7986
 MCX  C5   C  CH3   0  -0.640   6.5396   0.3946   0.1057
 MCX  C6   C  CH2   0  -0.456   6.1063  -1.6569   1.4627
 MCX  C7   C  CH2   0  -0.431   5.1287  -2.4991   2.2775
 MCX  C8   C  CH2   0  -0.428   4.4011  -1.6573   3.3191
 MCX  C9   C  CH2   0  -0.429   3.7520  -0.4264   2.6963
 MCX  C10  C  CH2   0  -0.424   4.7549   0.3895   1.8904
 MCX  N11  N  NH1   0  -0.675   2.8528  -0.9377  -1.7748
 MCX  C12  C  CH1   0  -0.161   1.6736  -0.3058  -2.3240
 MCX  C13  C  CT    0  -0.108   1.1479  -1.0615  -3.5725
 MCX  C14  C  CH3   0  -0.654   0.7545  -2.5123  -3.2844
 MCX  C15  C  CH3   0  -0.674  -0.0685  -0.3167  -4.1256
 MCX  C16  C  CH3   0  -0.635   2.2505  -1.0526  -4.6341
 MCX  C17  C  C     0   0.578   0.6275  -0.1804  -1.2107
 MCX  O18  O  O     0  -0.488   0.3497  -1.1547  -0.5216
 MCX  N19  N  NR5   0  -0.470   0.0587   1.0166  -0.9860
 MCX  C20  C  CH2   0  -0.286   0.3659   2.2778  -1.6576
 MCX  C21  C  CR15  0  -0.201  -0.9388   1.1371   0.0560
 MCX  C22  C  CR15  0  -0.280  -1.1767   2.6268   0.1953
 MCX  C23  C  CR15  0  -0.270  -0.3645   3.3253  -0.8560
 MCX  C24  C  CT    0   0.005  -0.0248   3.5034   0.5984
 MCX  C25  C  CH3   0  -0.660  -0.4165   4.8339   1.2005
 MCX  C26  C  CH3   0  -0.695   1.2409   2.9316   1.1915
 MCX  C27  C  C     0   0.587  -2.2404   0.4363  -0.3325
 MCX  O28  O  O     0  -0.477  -2.5369   0.2052  -1.4916
 MCX  N29  N  NH1   0  -0.619  -3.0265   0.1447   0.7158
 MCX  C30  C  CH1   0  -0.115  -4.3387  -0.4496   0.6100
 MCX  C31  C  CH2   0  -0.449  -4.5198  -1.5383   1.6647
 MCX  C32  C  C     0  -0.211  -3.5004  -2.6570   1.5736
 MCX  C33  C  C     0  -0.435  -3.6475  -3.8346   2.5586
 MCX  C34  C  C     0  -0.453  -2.0655  -2.4527   2.1077
 MCX  C35  C  C     0  -0.454  -2.1125  -3.8850   2.6733
 MCX  O36  O  OH1   0  -0.666  -5.3735   1.3241   1.9239
 MCX  C37  C  CH1   0  -0.052  -5.4440   0.6206   0.7141
 MCX  C40  C  C     0   0.502  -5.3011   1.6346  -0.4154
 MCX  N39  N  NH2   0  -0.800  -5.8499   1.2532  -1.5772
 MCX  H1   H  HNH1  0   0.386   4.5840  -1.9288  -0.4116
 MCX  H2   H  HCH3  0   0.235   6.1212   1.2816  -0.3683
 MCX  H3   H  HCH3  0   0.219   7.2914   0.7198   0.8269
 MCX  H4   H  HCH3  0   0.223   7.0455  -0.1969  -0.6600
 MCX  H5   H  HCH2  0   0.236   6.5982  -2.2712   0.7006
 MCX  H6   H  HCH2  0   0.233   6.9029  -1.2918   2.1175
 MCX  H7   H  HCH2  0   0.212   4.3999  -2.9789   1.6168
 MCX  H8   H  HCH2  0   0.231   5.6735  -3.3124   2.7627
 MCX  H9   H  HCH2  0   0.225   3.6519  -2.2629   3.8351
 MCX  H10  H  HCH2  0   0.207   5.1180  -1.3374   4.0834
 MCX  H11  H  HCH2  0   0.213   2.9163  -0.7279   2.0573
 MCX  H12  H  HCH2  0   0.223   3.3215   0.2016   3.4803
 MCX  H13  H  HCH2  0   0.211   5.5328   0.7676   2.5626
 MCX  H14  H  HCH2  0   0.250   4.2705   1.2638   1.4561
 MCX  H15  H  HNH1  0   0.380   2.7363  -1.9128  -1.5415
 MCX  H16  H  HCH1  0   0.269   1.9712   0.6813  -2.6762
 MCX  H17  H  HCH3  0   0.239  -0.0688  -2.5902  -2.5769
 MCX  H18  H  HCH3  0   0.227   0.4379  -2.9901  -4.2136
 MCX  H19  H  HCH3  0   0.220   1.5887  -3.1039  -2.9011
 MCX  H20  H  HCH3  0   0.254  -0.8908  -0.2717  -3.4110
 MCX  H21  H  HCH3  0   0.224   0.1868   0.7070  -4.4075
 MCX  H22  H  HCH3  0   0.233  -0.4328  -0.8196  -5.0233
 MCX  H23  H  HCH3  0   0.227   1.8904  -1.5224  -5.5513
 MCX  H24  H  HCH3  0   0.224   2.5565  -0.0343  -4.8832
 MCX  H25  H  HCH3  0   0.231   3.1359  -1.5981  -4.3072
 MCX  H26  H  HCH2  0   0.258   1.4447   2.4427  -1.6755
 MCX  H27  H  HCH2  0   0.255   0.0034   2.2829  -2.6875
 MCX  H28  H  HCR5  0   0.274  -0.5635   0.6974   0.9875
 MCX  H29  H  HCR5  0   0.280  -2.1835   2.9478   0.4353
 MCX  H30  H  HCR5  0   0.262  -0.7679   4.1689  -1.4035
 MCX  H31  H  HCH3  0   0.229  -0.6006   4.7370   2.2724
 MCX  H32  H  HCH3  0   0.229   0.3782   5.5703   1.0655
 MCX  H33  H  HCH3  0   0.228  -1.3224   5.2368   0.7446
 MCX  H34  H  HCH3  0   0.257   1.5773   2.0136   0.7148
 MCX  H35  H  HCH3  0   0.228   2.0552   3.6536   1.1012
 MCX  H36  H  HCH3  0   0.226   1.1042   2.7249   2.2553
 MCX  H37  H  HNH1  0   0.393  -2.7193   0.4185   1.6361
 MCX  H38  H  HCH1  0   0.260  -4.4069  -0.9123  -0.3768
 MCX  H39  H  HCH2  0   0.223  -4.4884  -1.1023   2.6702
 MCX  H40  H  HCH2  0   0.243  -5.5233  -1.9589   1.5432
 MCX  H41  H  H     0   0.224  -3.4595  -3.0357   0.5467
 MCX  H42  H  H     0   0.218  -4.1096  -3.5104   3.4946
 MCX  H43  H  H     0   0.226  -4.1682  -4.7271   2.2087
 MCX  H44  H  H     0   0.245  -1.2879  -2.2120   1.3832
 MCX  H45  H  H     0   0.211  -2.0372  -1.7085   2.9082
 MCX  H46  H  H     0   0.224  -1.6871  -4.0546   3.6628
 MCX  H47  H  H     0   0.222  -1.6754  -4.6089   1.9838
 MCX  H48  H  HOH1  0   0.461  -5.8488   0.8237   2.5928
 MCX  H49  H  HCH1  0   0.248  -6.4066   0.1028   0.6061
 MCX  H50  H  HNH2  0   0.401  -5.6974   1.7986  -2.4092
 MCX  H51  H  HNH2  0   0.406  -6.3175   0.3696  -1.6854
 MCX  O38  O  O     0  -0.478  -4.7194   2.6953  -0.2605

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
 MCX  C15  C13  single  1.530  0.020  1.530
 MCX  C16  C13  single  1.531  0.020  1.531
 MCX  C35  C33  single  1.540  0.020  1.540
 MCX  C35  C34  single  1.541  0.020  1.541
 MCX  C13  C14  single  1.530  0.020  1.530
 MCX  C13  C12  single  1.551  0.020  1.551
 MCX  C33  C32  single  1.542  0.020  1.542
 MCX  C34  C32  single  1.545  0.020  1.545
 MCX  N11  C12  single  1.446  0.020  1.446
 MCX  N11  C1   single  1.377  0.020  1.377
 MCX  C12  C17  single  1.533  0.020  1.533
 MCX  C5   C4   single  1.528  0.020  1.528
 MCX  C1   N3   single  1.353  0.020  1.353
 MCX  C1   O2   double  1.226  0.020  1.226
 MCX  N3   C4   single  1.464  0.020  1.464
 MCX  C32  C31  single  1.516  0.020  1.516
 MCX  C4   C6   single  1.535  0.020  1.535
 MCX  C4   C10  single  1.538  0.020  1.538
 MCX  C17  O18  double  1.225  0.020  1.225
 MCX  C17  N19  single  1.344  0.020  1.344
 MCX  C6   C7   single  1.526  0.020  1.526
 MCX  C31  C30  single  1.527  0.020  1.527
 MCX  N19  C20  single  1.462  0.020  1.462
 MCX  N19  C21  single  1.448  0.020  1.448
 MCX  C20  C23  single  1.508  0.020  1.508
 MCX  O28  C27  double  1.219  0.020  1.219
 MCX  C7   C8   single  1.524  0.020  1.524
 MCX  C10  C9   single  1.523  0.020  1.523
 MCX  C30  N29  single  1.444  0.020  1.444
 MCX  C30  C37  single  1.542  0.020  1.542
 MCX  C27  N29  single  1.342  0.020  1.342
 MCX  C27  C21  single  1.528  0.020  1.528
 MCX  N39  C40  single  1.340  0.020  1.340
 MCX  O38  C40  double  1.220  0.020  1.220
 MCX  C21  C22  single  1.515  0.020  1.515
 MCX  C40  C37  single  1.525  0.020  1.525
 MCX  C23  C22  single  1.501  0.020  1.501
 MCX  C23  C24  single  1.504  0.020  1.504
 MCX  C9   C8   single  1.525  0.020  1.525
 MCX  C37  O36  single  1.401  0.020  1.401
 MCX  C22  C24  single  1.503  0.020  1.503
 MCX  C26  C24  single  1.510  0.020  1.510
 MCX  C24  C25  single  1.512  0.020  1.512
 MCX  N3   H1   single  0.860  0.020  1.020
 MCX  C5   H2   single  0.970  0.020  1.090
 MCX  C5   H3   single  0.970  0.020  1.090
 MCX  C5   H4   single  0.970  0.020  1.090
 MCX  C6   H5   single  0.970  0.020  1.090
 MCX  C6   H6   single  0.970  0.020  1.090
 MCX  C7   H7   single  0.970  0.020  1.090
 MCX  C7   H8   single  0.970  0.020  1.090
 MCX  C8   H9   single  0.970  0.020  1.090
 MCX  C8   H10  single  0.970  0.020  1.090
 MCX  C9   H11  single  0.970  0.020  1.090
 MCX  C9   H12  single  0.970  0.020  1.090
 MCX  C10  H13  single  0.970  0.020  1.090
 MCX  C10  H14  single  0.970  0.020  1.090
 MCX  N11  H15  single  0.890  0.020  1.040
 MCX  C12  H16  single  0.970  0.020  1.090
 MCX  C14  H17  single  0.970  0.020  1.090
 MCX  C14  H18  single  0.970  0.020  1.090
 MCX  C14  H19  single  0.970  0.020  1.090
 MCX  C15  H20  single  0.970  0.020  1.090
 MCX  C15  H21  single  0.970  0.020  1.090
 MCX  C15  H22  single  0.970  0.020  1.090
 MCX  C16  H23  single  0.970  0.020  1.090
 MCX  C16  H24  single  0.970  0.020  1.090
 MCX  C16  H25  single  0.970  0.020  1.090
 MCX  C20  H26  single  0.970  0.020  1.090
 MCX  C20  H27  single  0.970  0.020  1.090
 MCX  C21  H28  single  0.970  0.020  1.090
 MCX  C22  H29  single  0.970  0.020  1.090
 MCX  C23  H30  single  0.970  0.020  1.090
 MCX  C25  H31  single  0.970  0.020  1.090
 MCX  C25  H32  single  0.970  0.020  1.090
 MCX  C25  H33  single  0.970  0.020  1.090
 MCX  C26  H34  single  0.970  0.020  1.090
 MCX  C26  H35  single  0.970  0.020  1.090
 MCX  C26  H36  single  0.970  0.020  1.090
 MCX  N29  H37  single  0.860  0.020  1.020
 MCX  C30  H38  single  0.970  0.020  1.090
 MCX  C31  H39  single  0.970  0.020  1.090
 MCX  C31  H40  single  0.970  0.020  1.090
 MCX  C32  H41  single  0.970  0.020  1.090
 MCX  C33  H42  single  0.970  0.020  1.090
 MCX  C33  H43  single  0.970  0.020  1.090
 MCX  C34  H44  single  0.970  0.020  1.090
 MCX  C34  H45  single  0.970  0.020  1.090
 MCX  C35  H46  single  0.970  0.020  1.090
 MCX  C35  H47  single  0.970  0.020  1.090
 MCX  O36  H48  single  0.850  0.020  0.980
 MCX  C37  H49  single  0.970  0.020  1.090
 MCX  N39  H50  single  0.860  0.020  1.020
 MCX  N39  H51  single  0.860  0.020  1.020

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
 MCX  N11  C1   N3   114.38  3.000
 MCX  N3   C1   O2   123.99  3.000
 MCX  N11  C1   O2   121.62  3.000
 MCX  H1   N3   C4   116.28  3.000
 MCX  H1   N3   C1   117.23  3.000
 MCX  C4   N3   C1   125.61  3.000
 MCX  C10  C4   C6   108.21  3.000
 MCX  C10  C4   C5   110.83  3.000
 MCX  C6   C4   C5   109.21  3.000
 MCX  C10  C4   N3   111.07  3.000
 MCX  C6   C4   N3   106.34  3.000
 MCX  C5   C4   N3   111.02  3.000
 MCX  H4   C5   H3   107.80  3.000
 MCX  H4   C5   H2   108.30  3.000
 MCX  H3   C5   H2   108.03  3.000
 MCX  H4   C5   C4   110.63  3.000
 MCX  H3   C5   C4   110.44  3.000
 MCX  H2   C5   C4   111.51  3.000
 MCX  H6   C6   H5   106.06  3.000
 MCX  H6   C6   C7   109.34  3.000
 MCX  H5   C6   C7   110.46  3.000
 MCX  H6   C6   C4   107.48  3.000
 MCX  H5   C6   C4   109.60  3.000
 MCX  C7   C6   C4   113.59  3.000
 MCX  H8   C7   H7   105.89  3.000
 MCX  H8   C7   C8   110.22  3.000
 MCX  H7   C7   C8   109.68  3.000
 MCX  H8   C7   C6   109.17  3.000
 MCX  H7   C7   C6   110.26  3.000
 MCX  C8   C7   C6   111.46  3.000
 MCX  H10  C8   H9   106.32  3.000
 MCX  H10  C8   C9   109.14  3.000
 MCX  H9   C8   C9   110.40  3.000
 MCX  H10  C8   C7   109.01  3.000
 MCX  H9   C8   C7   110.11  3.000
 MCX  C9   C8   C7   111.71  3.000
 MCX  H12  C9   H11  106.04  3.000
 MCX  H12  C9   C10  109.33  3.000
 MCX  H11  C9   C10  109.96  3.000
 MCX  H12  C9   C8   109.79  3.000
 MCX  H11  C9   C8   109.95  3.000
 MCX  C10  C9   C8   111.61  3.000
 MCX  H14  C10  H13  106.46  3.000
 MCX  H14  C10  C9   110.36  3.000
 MCX  H13  C10  C9   109.13  3.000
 MCX  H14  C10  C4   110.47  3.000
 MCX  H13  C10  C4   107.20  3.000
 MCX  C9   C10  C4   112.95  3.000
 MCX  H15  N11  C12  114.57  3.000
 MCX  H15  N11  C1   115.72  3.000
 MCX  C12  N11  C1   118.38  3.000
 MCX  H16  C12  C17  110.31  3.000
 MCX  H16  C12  C13  105.89  3.000
 MCX  C17  C12  C13  113.15  3.000
 MCX  H16  C12  N11  107.22  3.000
 MCX  C17  C12  N11  108.45  3.000
 MCX  C13  C12  N11  111.66  3.000
 MCX  C16  C13  C15  108.61  3.000
 MCX  C16  C13  C14  108.74  3.000
 MCX  C15  C13  C14  108.98  3.000
 MCX  C14  C13  C12  113.42  3.000
 MCX  C16  C13  C12  108.13  3.000
 MCX  C15  C13  C12  108.86  3.000
 MCX  H19  C14  H18  106.45  3.000
 MCX  H19  C14  H17  108.11  3.000
 MCX  H18  C14  H17  107.61  3.000
 MCX  H19  C14  C13  112.54  3.000
 MCX  H18  C14  C13  109.22  3.000
 MCX  H17  C14  C13  112.62  3.000
 MCX  H22  C15  H21  107.31  3.000
 MCX  H22  C15  H20  107.84  3.000
 MCX  H21  C15  H20  107.87  3.000
 MCX  H22  C15  C13  109.78  3.000
 MCX  H21  C15  C13  111.33  3.000
 MCX  H20  C15  C13  112.50  3.000
 MCX  H25  C16  H24  107.91  3.000
 MCX  H25  C16  H23  107.73  3.000
 MCX  H24  C16  H23  107.58  3.000
 MCX  H25  C16  C13  111.98  3.000
 MCX  H24  C16  C13  111.44  3.000
 MCX  H23  C16  C13  110.03  3.000
 MCX  N19  C17  O18  121.21  3.000
 MCX  N19  C17  C12  118.88  3.000
 MCX  O18  C17  C12  119.88  3.000
 MCX  C21  N19  C20  113.82  3.000
 MCX  C21  N19  C17  119.08  3.000
 MCX  C20  N19  C17  127.06  3.000
 MCX  H27  C20  H26  108.18  3.000
 MCX  H27  C20  C23  109.72  3.000
 MCX  H26  C20  C23  112.49  3.000
 MCX  H27  C20  N19  111.57  3.000
 MCX  H26  C20  N19  110.22  3.000
 MCX  C23  C20  N19  104.68  3.000
 MCX  H28  C21  C27  108.88  3.000
 MCX  H28  C21  C22  111.72  3.000
 MCX  C27  C21  C22  109.91  3.000
 MCX  H28  C21  N19  110.02  3.000
 MCX  C22  C21  N19  104.85  3.000
 MCX  C27  C21  N19  111.45  3.000
 MCX  H29  C22  C24  118.69  3.000
 MCX  H29  C22  C23  121.33  3.000
 MCX  C24  C22  C23   60.11  3.000
 MCX  H29  C22  C21  117.23  3.000
 MCX  C24  C22  C21  118.55  3.000
 MCX  C23  C22  C21  107.95  3.000
 MCX  H30  C23  C24  118.71  3.000
 MCX  H30  C23  C22  120.98  3.000
 MCX  C24  C23  C22   60.00  3.000
 MCX  H30  C23  C20  116.91  3.000
 MCX  C24  C23  C20  119.14  3.000
 MCX  C22  C23  C20  108.14  3.000
 MCX  C26  C24  C25  113.20  3.000
 MCX  C25  C24  C23  115.52  3.000
 MCX  C26  C24  C23  121.61  3.000
 MCX  C25  C24  C22  114.94  3.000
 MCX  C26  C24  C22  121.80  3.000
 MCX  C23  C24  C22   59.89  3.000
 MCX  H33  C25  H32  107.67  3.000
 MCX  H33  C25  H31  107.64  3.000
 MCX  H32  C25  H31  107.70  3.000
 MCX  H33  C25  C24  111.93  3.000
 MCX  H32  C25  C24  110.84  3.000
 MCX  H31  C25  C24  110.89  3.000
 MCX  H36  C26  H35  107.40  3.000
 MCX  H36  C26  H34  107.81  3.000
 MCX  H35  C26  H34  106.93  3.000
 MCX  H36  C26  C24  110.44  3.000
 MCX  H35  C26  C24  110.00  3.000
 MCX  H34  C26  C24  114.00  3.000
 MCX  N29  C27  O28  123.99  3.000
 MCX  N29  C27  C21  113.57  3.000
 MCX  O28  C27  C21  122.41  3.000
 MCX  H37  N29  C30  117.09  3.000
 MCX  H37  N29  C27  118.39  3.000
 MCX  C30  N29  C27  124.35  3.000
 MCX  H38  C30  C37  108.08  3.000
 MCX  H38  C30  C31  108.34  3.000
 MCX  C37  C30  C31  111.30  3.000
 MCX  H38  C30  N29  107.30  3.000
 MCX  C37  C30  N29  111.14  3.000
 MCX  C31  C30  N29  110.52  3.000
 MCX  H40  C31  H39  106.31  3.000
 MCX  H40  C31  C32  109.04  3.000
 MCX  H39  C31  C32  109.23  3.000
 MCX  H40  C31  C30  107.82  3.000
 MCX  H39  C31  C30  110.28  3.000
 MCX  C32  C31  C30  113.88  3.000
 MCX  H41  C32  C34  109.58  3.000
 MCX  H41  C32  C33  109.78  3.000
 MCX  C34  C32  C33   88.21  3.000
 MCX  H41  C32  C31  109.67  3.000
 MCX  C34  C32  C31  120.41  3.000
 MCX  C33  C32  C31  117.44  3.000
 MCX  H43  C33  H42  108.39  3.000
 MCX  H43  C33  C35  118.22  3.000
 MCX  H42  C33  C35  111.55  3.000
 MCX  H43  C33  C32  117.73  3.000
 MCX  H42  C33  C32  111.15  3.000
 MCX  C35  C33  C32   88.71  3.000
 MCX  H45  C34  H44  108.54  3.000
 MCX  H45  C34  C35  111.39  3.000
 MCX  H44  C34  C35  118.11  3.000
 MCX  H45  C34  C32  111.55  3.000
 MCX  H44  C34  C32  117.53  3.000
 MCX  C35  C34  C32   88.60  3.000
 MCX  H47  C35  H46  108.30  3.000
 MCX  H47  C35  C34  111.87  3.000
 MCX  H46  C35  C34  117.76  3.000
 MCX  H47  C35  C33  111.96  3.000
 MCX  H46  C35  C33  117.49  3.000
 MCX  C34  C35  C33   88.43  3.000
 MCX  H48  O36  C37  108.34  3.000
 MCX  H49  C37  C40  108.83  3.000
 MCX  H49  C37  O36  111.45  3.000
 MCX  C40  C37  O36  107.52  3.000
 MCX  H49  C37  C30  107.12  3.000
 MCX  O36  C37  C30  111.76  3.000
 MCX  C40  C37  C30  110.15  3.000
 MCX  N39  C40  O38  123.56  3.000
 MCX  O38  C40  C37  121.94  3.000
 MCX  N39  C40  C37  114.49  3.000
 MCX  H51  N39  H50  117.24  3.000
 MCX  H51  N39  C40  122.26  3.000
 MCX  H50  N39  C40  120.02  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
 MCX  CONST_01  C20  N19  C17  C12     0.00   0.0  0
 MCX  CONST_02  C21  N19  C17  C12   180.00   0.0  0
 MCX  CONST_03  C20  N19  C17  O18   180.00   0.0  0
 MCX  CONST_04  C21  N19  C17  O18     0.00   0.0  0
 MCX  CONST_05  C4   N3   C1   O2      0.00   0.0  0
 MCX  CONST_06  C30  N29  C27  C21   180.00   0.0  0
 MCX  CONST_07  N11  C1   N3   C4    180.00   0.0  0
 MCX  CONST_08  H37  N29  C27  C21     0.00   0.0  0
 MCX  CONST_10  C30  N29  C27  O28     0.00   0.0  0
 MCX  CONST_13  H1   N3   C1   O2    180.00   0.0  0
 MCX  CONST_14  H50  N39  C40  C37   180.00   0.0  0
 MCX  CONST_15  H51  N39  C40  C37     0.00   0.0  0
 MCX  Var_01    C8   C7   C6   C4    -54.74  30.0  1
 MCX  Var_02    C8   C9   C10  C4     55.86  30.0  1
 MCX  Var_03    C9   C8   C7   C6     52.50  30.0  1
 MCX  Var_04    C10  C9   C8   C7    -53.30  30.0  1
 MCX  Var_05    C22  C23  C20  N19    -4.84  30.0  1
 MCX  Var_06    C21  C22  C23  C20     0.58  30.0  1
 MCX  Var_07    C23  C20  N19  C21     7.85  30.0  1
 MCX  Var_08    C34  C35  C33  C32    18.48  30.0  1
 MCX  Var_09    H34  C26  C24  C22    40.87  30.0  3
 MCX  Var_10    H31  C25  C24  C22    85.40  30.0  3
 MCX  Var_11    H20  C15  C13  C12   -61.60  30.0  3
 MCX  Var_12    H23  C16  C13  C12  -176.43  30.0  3
 MCX  Var_13    H17  C14  C13  C12    62.98  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
 MCX  chir_01  C4   N3   C6   C10  positiv
 MCX  chir_02  C12  N11  C13  C17  negativ
 MCX  chir_03  C21  N19  C27  C22  positiv
 MCX  chir_06  C30  N29  C31  C37  negativ
 MCX  chir_07  C32  C31  C34  C33  negativ
 MCX  chir_08  C37  O36  C30  C40  positiv
 MCX  chir_09  C22  C21  C23  C24  both
 MCX  chir_10  C23  C24  C22  C20  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
 MCX  plan-1  C1   0.020
 MCX  plan-1  O2   0.020
 MCX  plan-1  N3   0.020
 MCX  plan-1  C4   0.020
 MCX  plan-1  N11  0.020
 MCX  plan-1  C12  0.020
 MCX  plan-1  H1   0.020
 MCX  plan-1  H15  0.020
 MCX  plan-2  C12  0.020
 MCX  plan-2  C17  0.020
 MCX  plan-2  O18  0.020
 MCX  plan-2  N19  0.020
 MCX  plan-2  C20  0.020
 MCX  plan-2  C21  0.020
 MCX  plan-3  C21  0.020
 MCX  plan-3  C27  0.020
 MCX  plan-3  O28  0.020
 MCX  plan-3  N29  0.020
 MCX  plan-3  C30  0.020
 MCX  plan-3  H37  0.020
 MCX  plan-4  C37  0.020
 MCX  plan-4  C40  0.020
 MCX  plan-4  N39  0.020
 MCX  plan-4  H50  0.020
 MCX  plan-4  H51  0.020
 MCX  plan-4  O38  0.020

