# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 13 12:04:23 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: (2S,4R)-2-amino-1-cyclohexyl-5-hydroxy-4-methylpentan-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CO)C(=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
 0B2  0B2  (2S,4R)-2-amino-1-cyclohexyl-5-hydroxy-4-methylpentan-3-one  ligand  38  15  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0B2
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
 0B2  N28  N  NH2   0  -0.787  -0.1549   2.3024  -0.8131
 0B2  C29  C  CH1   0  -0.221  -0.4755   0.9308  -0.4794
 0B2  C30  C  CH2   0  -0.428   0.4182   0.2794   0.5977
 0B2  C41  C  CH1   0  -0.234   1.9118   0.2763   0.2737
 0B2  C42  C  CH2   0  -0.409   2.6950  -0.3364   1.4370
 0B2  C43  C  CH2   0  -0.432   4.1954  -0.3641   1.1655
 0B2  C44  C  CH2   0  -0.429   4.5052  -1.1027  -0.1318
 0B2  C45  C  CH2   0  -0.427   3.7368  -0.4960  -1.3005
 0B2  C46  C  CH2   0  -0.427   2.2358  -0.4609  -1.0257
 0B2  C31  C  C     0   0.424  -1.9071   0.8366   0.0128
 0B2  O32  O  O     0  -0.399  -2.4451   1.7709   0.5642
 0B2  C37  C  CH1   0  -0.409  -2.6177  -0.4773  -0.2231
 0B2  C38  C  CH3   0  -0.656  -3.2119  -0.4458  -1.6375
 0B2  C39  C  CH2   0  -0.120  -3.6726  -0.7424   0.8403
 0B2  O40  O  OH1   0  -0.672  -4.2260  -2.0175   0.6057
 0B2  H28  H  HNH2  0   0.343  -0.1592   2.8735   0.0235
 0B2  H29  H  HCH1  0   0.257  -0.4048   0.3318  -1.3934
 0B2  H30  H  HCH2  0   0.234   0.2661   0.8088   1.5449
 0B2  H31  H  HCH2  0   0.226   0.0963  -0.7544   0.7664
 0B2  H32  H  HCH1  0   0.206   2.2486   1.3165   0.1700
 0B2  H33  H  HCH2  0   0.224   2.4861   0.2198   2.3555
 0B2  H34  H  HCH2  0   0.206   2.3399  -1.3605   1.6063
 0B2  H35  H  HCH2  0   0.208   4.5683   0.6636   1.0947
 0B2  H36  H  HCH2  0   0.225   4.7207  -0.8283   2.0039
 0B2  H37  H  HCH2  0   0.225   5.5793  -1.0853  -0.3333
 0B2  H38  H  HCH2  0   0.207   4.2243  -2.1562  -0.0230
 0B2  H39  H  HCH2  0   0.208   4.0942   0.5247  -1.4773
 0B2  H40  H  HCH2  0   0.226   3.9353  -1.0565  -2.2174
 0B2  H41  H  HCH2  0   0.208   1.8542  -1.4868  -0.9565
 0B2  H42  H  HCH2  0   0.230   1.7242   0.0026  -1.8736
 0B2  H45  H  HCH1  0   0.258  -1.8716  -1.2792  -0.1889
 0B2  H46  H  HCH3  0   0.251  -3.6566  -1.4082  -1.8842
 0B2  H47  H  HCH3  0   0.231  -3.9859   0.3190  -1.7203
 0B2  H48  H  HCH3  0   0.241  -2.4488  -0.2372  -2.3884
 0B2  H49  H  HCH2  0   0.206  -3.2100  -0.6881   1.8347
 0B2  H50  H  HCH2  0   0.198  -4.4378   0.0413   0.7985
 0B2  H51  H  HOH1  0   0.456  -4.9500  -2.1472   1.2244
 0B2  H2   H  HNH2  0   0.354   0.7842   2.3518  -1.1858

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
 0B2  C31  C37  single  1.512  0.020  1.512
 0B2  C31  O32  double  1.211  0.020  1.211
 0B2  C31  C29  single  1.517  0.020  1.517
 0B2  C37  C38  single  1.535  0.020  1.535
 0B2  C37  C39  single  1.521  0.020  1.521
 0B2  O40  C39  single  1.410  0.020  1.410
 0B2  C30  C29  single  1.544  0.020  1.544
 0B2  C30  C41  single  1.528  0.020  1.528
 0B2  C42  C41  single  1.530  0.020  1.530
 0B2  C42  C43  single  1.525  0.020  1.525
 0B2  C29  N28  single  1.447  0.020  1.447
 0B2  C41  C46  single  1.529  0.020  1.529
 0B2  C43  C44  single  1.525  0.020  1.525
 0B2  C46  C45  single  1.526  0.020  1.526
 0B2  C44  C45  single  1.525  0.020  1.525
 0B2  N28  H28  single  0.890  0.020  1.040
 0B2  C29  H29  single  0.970  0.020  1.090
 0B2  C30  H30  single  0.970  0.020  1.090
 0B2  C30  H31  single  0.970  0.020  1.090
 0B2  C41  H32  single  0.970  0.020  1.090
 0B2  C42  H33  single  0.970  0.020  1.090
 0B2  C42  H34  single  0.970  0.020  1.090
 0B2  C43  H35  single  0.970  0.020  1.090
 0B2  C43  H36  single  0.970  0.020  1.090
 0B2  C44  H37  single  0.970  0.020  1.090
 0B2  C44  H38  single  0.970  0.020  1.090
 0B2  C45  H39  single  0.970  0.020  1.090
 0B2  C45  H40  single  0.970  0.020  1.090
 0B2  C46  H41  single  0.970  0.020  1.090
 0B2  C46  H42  single  0.970  0.020  1.090
 0B2  C37  H45  single  0.970  0.020  1.090
 0B2  C38  H46  single  0.970  0.020  1.090
 0B2  C38  H47  single  0.970  0.020  1.090
 0B2  C38  H48  single  0.970  0.020  1.090
 0B2  C39  H49  single  0.970  0.020  1.090
 0B2  C39  H50  single  0.970  0.020  1.090
 0B2  O40  H51  single  0.850  0.020  0.980
 0B2  N28  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
 0B2  H2   N28  H28  106.30  3.000
 0B2  H2   N28  C29  109.68  3.000
 0B2  H28  N28  C29  110.05  3.000
 0B2  H29  C29  C31  107.33  3.000
 0B2  H29  C29  C30  108.30  3.000
 0B2  C31  C29  C30  107.08  3.000
 0B2  H29  C29  N28  108.16  3.000
 0B2  C30  C29  N28  115.62  3.000
 0B2  C31  C29  N28  110.04  3.000
 0B2  H31  C30  H30  106.38  3.000
 0B2  H31  C30  C41  108.53  3.000
 0B2  H30  C30  C41  108.65  3.000
 0B2  H31  C30  C29  109.60  3.000
 0B2  H30  C30  C29  108.59  3.000
 0B2  C41  C30  C29  114.75  3.000
 0B2  H32  C41  C46  108.14  3.000
 0B2  H32  C41  C42  107.11  3.000
 0B2  C46  C41  C42  110.16  3.000
 0B2  H32  C41  C30  108.53  3.000
 0B2  C46  C41  C30  112.85  3.000
 0B2  C42  C41  C30  109.87  3.000
 0B2  H34  C42  H33  106.45  3.000
 0B2  H34  C42  C43  109.21  3.000
 0B2  H33  C42  C43  110.28  3.000
 0B2  H34  C42  C41  108.99  3.000
 0B2  H33  C42  C41  109.69  3.000
 0B2  C43  C42  C41  112.05  3.000
 0B2  H36  C43  H35  106.52  3.000
 0B2  H36  C43  C44  110.45  3.000
 0B2  H35  C43  C44  109.29  3.000
 0B2  H36  C43  C42  110.12  3.000
 0B2  H35  C43  C42  109.23  3.000
 0B2  C44  C43  C42  111.11  3.000
 0B2  H38  C44  H37  106.59  3.000
 0B2  H38  C44  C45  109.24  3.000
 0B2  H37  C44  C45  110.34  3.000
 0B2  H38  C44  C43  109.22  3.000
 0B2  H37  C44  C43  110.42  3.000
 0B2  C45  C44  C43  110.92  3.000
 0B2  H40  C45  H39  106.44  3.000
 0B2  H40  C45  C46  109.96  3.000
 0B2  H39  C45  C46  109.17  3.000
 0B2  H40  C45  C44  110.34  3.000
 0B2  H39  C45  C44  109.27  3.000
 0B2  C46  C45  C44  111.52  3.000
 0B2  H42  C46  H41  106.42  3.000
 0B2  H42  C46  C45  109.29  3.000
 0B2  H41  C46  C45  109.39  3.000
 0B2  H42  C46  C41  110.83  3.000
 0B2  H41  C46  C41  108.88  3.000
 0B2  C45  C46  C41  111.87  3.000
 0B2  C37  C31  O32  122.18  3.000
 0B2  O32  C31  C29  121.28  3.000
 0B2  C37  C31  C29  116.54  3.000
 0B2  H45  C37  C39  108.83  3.000
 0B2  H45  C37  C38  107.91  3.000
 0B2  C39  C37  C38  112.30  3.000
 0B2  H45  C37  C31  108.12  3.000
 0B2  C39  C37  C31  111.61  3.000
 0B2  C38  C37  C31  107.94  3.000
 0B2  H48  C38  H47  108.06  3.000
 0B2  H48  C38  H46  107.39  3.000
 0B2  H47  C38  H46  108.22  3.000
 0B2  H48  C38  C37  111.56  3.000
 0B2  H47  C38  C37  111.03  3.000
 0B2  H46  C38  C37  110.42  3.000
 0B2  H50  C39  H49  107.05  3.000
 0B2  H50  C39  O40  111.48  3.000
 0B2  H49  C39  O40  111.15  3.000
 0B2  H50  C39  C37  109.44  3.000
 0B2  H49  C39  C37  109.41  3.000
 0B2  O40  C39  C37  108.28  3.000
 0B2  H51  O40  C39  108.10  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
 0B2  Var_01  C44  C43  C42  C41  -55.95  30.0  1
 0B2  Var_02  C44  C45  C46  C41   55.46  30.0  1
 0B2  Var_03  C45  C44  C43  C42   55.37  30.0  1
 0B2  Var_04  C46  C45  C44  C43  -55.27  30.0  1

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
 0B2  chir_01  C29  C31  C30  N28  positiv
 0B2  chir_02  C41  C30  C42  C46  negativ
 0B2  chir_03  C37  C31  C38  C39  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
 0B2  plan-1  C29  0.020
 0B2  plan-1  C31  0.020
 0B2  plan-1  O32  0.020
 0B2  plan-1  C37  0.020

