# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 01:08:38 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: 1-[(4-cyclohexylbutanoyl)(2-hydroxyethyl)amino]-1-deoxy-D-glucitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCC1CCCCC1
#
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
 HG1  HG1  1-[(4-cyclohexylbutanoyl)(2-hydroxyethyl)amino]-1-deoxy-D-glucitol  ligand  61  26  .  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_HG1
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
 HG1  CAO  C  CH2   0  -0.423  -5.8906  -1.8625  -0.0211
 HG1  CAJ  C  CH2   0  -0.429  -7.1343  -2.5124   0.5784
 HG1  CAI  C  CH2   0  -0.428  -8.4140  -1.9043   0.0162
 HG1  CAK  C  CH2   0  -0.431  -8.4274  -0.3912   0.2072
 HG1  CAP  C  CH2   0  -0.414  -7.1818   0.2520  -0.3926
 HG1  CAU  C  CH1   0  -0.223  -5.8895  -0.3442   0.1665
 HG1  CAQ  C  CH2   0  -0.405  -4.6719   0.3305  -0.4627
 HG1  CAL  C  CH2   0  -0.415  -3.3352  -0.0845   0.1419
 HG1  CAN  C  CH2   0  -0.594  -2.1886   0.7171  -0.4572
 HG1  CAT  C  C     0   0.600  -0.8388   0.3791   0.1349
 HG1  OAA  O  O     0  -0.534  -0.7034  -0.5962   0.8784
 HG1  NAZ  N  NT    0  -0.451   0.2100   1.1660  -0.1733
 HG1  CAR  C  CH2   0  -0.369   0.1451   2.2389  -1.1554
 HG1  CAH  C  CH2   0  -0.141  -0.1964   3.6022  -0.5838
 HG1  OAB  O  OH1   0  -0.664   0.8108   4.0074   0.3123
 HG1  CAS  C  CH2   0  -0.377   1.4938   0.9404   0.4847
 HG1  CAW  C  CH1   0   0.025   2.3379  -0.1631  -0.1471
 HG1  H25  H  HCH1  0   0.220   2.4621   0.0804  -1.2117
 HG1  CAY  C  CH1   0   0.009   3.7344  -0.1974   0.5135
 HG1  OAG  O  OH1   0  -0.680   3.6823  -0.9464   1.7055
 HG1  CAX  C  CH1   0  -0.030   4.8079  -0.7235  -0.4440
 HG1  OAF  O  OH1   0  -0.662   4.4962  -2.0031  -0.9493
 HG1  H1   H  HCH2  0   0.228  -4.9969  -2.3046   0.4264
 HG1  H2   H  HCH2  0   0.201  -5.8416  -2.0870  -1.0943
 HG1  H3   H  HCH2  0   0.224  -7.1151  -3.5908   0.4016
 HG1  H4   H  HCH2  0   0.207  -7.1204  -2.3781   1.6658
 HG1  H5   H  HCH2  0   0.206  -8.4879  -2.1341  -1.0527
 HG1  H6   H  HCH2  0   0.224  -9.2890  -2.3556   0.4910
 HG1  H7   H  HCH2  0   0.223  -9.3256   0.0406  -0.2416
 HG1  H8   H  HCH2  0   0.206  -8.4766  -0.1631   1.2779
 HG1  H9   H  HCH2  0   0.202  -7.1938   0.1137  -1.4809
 HG1  H10  H  HCH2  0   0.221  -7.1942   1.3326  -0.2213
 HG1  H11  H  HCH1  0   0.201  -5.8645  -0.1399   1.2467
 HG1  H12  H  HCH2  0   0.208  -4.6651   0.1310  -1.5411
 HG1  H13  H  HCH2  0   0.215  -4.7848   1.4158  -0.3588
 HG1  H14  H  HCH2  0   0.221  -3.3667   0.0669   1.2246
 HG1  H15  H  HCH2  0   0.230  -3.1636  -1.1501  -0.0177
 HG1  H16  H  HCH2  0   0.276  -2.1453   0.5457  -1.5390
 HG1  H17  H  HCH2  0   0.263  -2.3862   1.7855  -0.3389
 HG1  H18  H  HCH2  0   0.271   1.1109   2.2830  -1.6636
 HG1  H19  H  HCH2  0   0.274  -0.5833   1.9978  -1.9281
 HG1  H20  H  HCH2  0   0.208  -0.2940   4.2961  -1.4283
 HG1  H21  H  HCH2  0   0.204  -1.1761   3.5599  -0.0925
 HG1  H22  H  HOH1  0   0.460   0.5408   4.8370   0.7163
 HG1  H23  H  HCH2  0   0.272   2.0524   1.8719   0.4312
 HG1  H24  H  HCH2  0   0.263   1.3305   0.7365   1.5459
 HG1  OAE  O  OH1   0  -0.698   1.7419  -1.4375  -0.0204
 HG1  H27  H  HCH1  0   0.231   4.0139   0.8272   0.7764
 HG1  H28  H  HOH1  0   0.440   2.9997  -1.6184   1.5679
 HG1  H29  H  HCH1  0   0.230   4.8136  -0.0539  -1.3142
 HG1  C17  C  CH1   0  -0.020   6.2126  -0.7079   0.1851
 HG1  H31  H  HOH1  0   0.440   4.4459  -2.6188  -0.2100
 HG1  C18  C  CH2   0  -0.160   7.2671  -1.1278  -0.8271
 HG1  O6   O  OH1   0  -0.672   8.5170  -1.1982  -0.1804
 HG1  H30  H  HCH1  0   0.228   6.2274  -1.4182   1.0199
 HG1  O7   O  OH1   0  -0.662   6.5108   0.5492   0.7516
 HG1  H26  H  HOH1  0   0.461   0.8783  -1.3319   0.4181
 HG1  H32  H  HCH2  0   0.205   6.9846  -2.0908  -1.2643
 HG1  H33  H  HCH2  0   0.188   7.2803  -0.3969  -1.6511
 HG1  H34  H  HOH1  0   0.454   9.1712  -1.4671  -0.8310
 HG1  H35  H  HOH1  0   0.443   6.5895   1.1956   0.0411

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
 HG1  CAO  CAJ  single  1.526  0.020  1.526
 HG1  CAO  H1   single  0.970  0.020  1.090
 HG1  CAO  H2   single  0.970  0.020  1.090
 HG1  CAJ  H3   single  0.970  0.020  1.090
 HG1  CAJ  H4   single  0.970  0.020  1.090
 HG1  CAI  CAJ  single  1.524  0.020  1.524
 HG1  CAI  H5   single  0.970  0.020  1.090
 HG1  CAI  H6   single  0.970  0.020  1.090
 HG1  CAK  CAI  single  1.525  0.020  1.525
 HG1  CAK  H7   single  0.970  0.020  1.090
 HG1  CAK  H8   single  0.970  0.020  1.090
 HG1  CAP  CAU  single  1.529  0.020  1.529
 HG1  CAP  CAK  single  1.525  0.020  1.525
 HG1  CAP  H9   single  0.970  0.020  1.090
 HG1  CAP  H10  single  0.970  0.020  1.090
 HG1  CAU  CAO  single  1.530  0.020  1.530
 HG1  CAU  H11  single  0.970  0.020  1.090
 HG1  CAQ  CAL  single  1.525  0.020  1.525
 HG1  CAQ  CAU  single  1.528  0.020  1.528
 HG1  CAQ  H12  single  0.970  0.020  1.090
 HG1  CAQ  H13  single  0.970  0.020  1.090
 HG1  CAL  H14  single  0.970  0.020  1.090
 HG1  CAL  H15  single  0.970  0.020  1.090
 HG1  CAN  CAL  single  1.522  0.020  1.522
 HG1  CAN  H16  single  0.970  0.020  1.090
 HG1  CAN  H17  single  0.970  0.020  1.090
 HG1  CAT  CAN  single  1.512  0.020  1.512
 HG1  CAT  OAA  double  1.234  0.020  1.234
 HG1  NAZ  CAT  single  1.347  0.020  1.347
 HG1  CAR  NAZ  single  1.456  0.020  1.456
 HG1  CAR  CAH  single  1.517  0.020  1.517
 HG1  CAR  H18  single  0.970  0.020  1.090
 HG1  CAR  H19  single  0.970  0.020  1.090
 HG1  CAH  H20  single  0.970  0.020  1.090
 HG1  CAH  H21  single  0.970  0.020  1.090
 HG1  OAB  CAH  single  1.408  0.020  1.408
 HG1  OAB  H22  single  0.850  0.020  0.980
 HG1  CAS  NAZ  single  1.460  0.020  1.460
 HG1  CAS  H23  single  0.970  0.020  1.090
 HG1  CAS  H24  single  0.970  0.020  1.090
 HG1  CAW  CAS  single  1.526  0.020  1.526
 HG1  CAW  OAE  single  1.413  0.020  1.413
 HG1  H25  CAW  single  0.970  0.020  1.090
 HG1  CAY  CAW  single  1.545  0.020  1.545
 HG1  CAY  H27  single  0.970  0.020  1.090
 HG1  OAG  CAY  single  1.409  0.020  1.409
 HG1  OAG  H28  single  0.850  0.020  0.980
 HG1  CAX  CAY  single  1.532  0.020  1.532
 HG1  CAX  H29  single  0.970  0.020  1.090
 HG1  CAX  C17  single  1.539  0.020  1.539
 HG1  OAF  CAX  single  1.411  0.020  1.411
 HG1  OAF  H31  single  0.850  0.020  0.980
 HG1  C17  C18  single  1.521  0.020  1.521
 HG1  C18  O6   single  1.409  0.020  1.409
 HG1  C17  H30  single  0.970  0.020  1.090
 HG1  C17  O7   single  1.411  0.020  1.411
 HG1  OAE  H26  single  0.850  0.020  0.980
 HG1  C18  H32  single  0.970  0.020  1.090
 HG1  C18  H33  single  0.970  0.020  1.090
 HG1  O6   H34  single  0.850  0.020  0.980
 HG1  O7   H35  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
 HG1  H2   CAO  H1   106.33  3.000
 HG1  H2   CAO  CAU  108.84  3.000
 HG1  H1   CAO  CAU  110.53  3.000
 HG1  CAU  CAO  CAJ  112.03  3.000
 HG1  H2   CAO  CAJ  109.48  3.000
 HG1  H1   CAO  CAJ  109.47  3.000
 HG1  H4   CAJ  H3   106.34  3.000
 HG1  H4   CAJ  CAI  109.13  3.000
 HG1  H3   CAJ  CAI  110.41  3.000
 HG1  CAI  CAJ  CAO  111.68  3.000
 HG1  H4   CAJ  CAO  109.11  3.000
 HG1  H3   CAJ  CAO  110.02  3.000
 HG1  H6   CAI  H5   106.44  3.000
 HG1  H6   CAI  CAK  110.38  3.000
 HG1  H5   CAI  CAK  109.25  3.000
 HG1  CAK  CAI  CAJ  110.92  3.000
 HG1  H6   CAI  CAJ  110.31  3.000
 HG1  H5   CAI  CAJ  109.44  3.000
 HG1  H8   CAK  H7   106.38  3.000
 HG1  H8   CAK  CAP  109.46  3.000
 HG1  H7   CAK  CAP  110.07  3.000
 HG1  CAP  CAK  CAI  111.22  3.000
 HG1  H8   CAK  CAI  109.23  3.000
 HG1  H7   CAK  CAI  110.35  3.000
 HG1  H10  CAP  H9   106.24  3.000
 HG1  H10  CAP  CAU  109.72  3.000
 HG1  H9   CAP  CAU  108.83  3.000
 HG1  H10  CAP  CAK  110.23  3.000
 HG1  H9   CAP  CAK  109.15  3.000
 HG1  CAU  CAP  CAK  112.46  3.000
 HG1  H11  CAU  CAQ  107.72  3.000
 HG1  CAQ  CAU  CAP  110.54  3.000
 HG1  H11  CAU  CAP  107.81  3.000
 HG1  CAQ  CAU  CAO  112.85  3.000
 HG1  H11  CAU  CAO  107.75  3.000
 HG1  CAP  CAU  CAO  109.97  3.000
 HG1  H13  CAQ  H12  105.90  3.000
 HG1  H13  CAQ  CAL  108.80  3.000
 HG1  H12  CAQ  CAL  109.57  3.000
 HG1  H13  CAQ  CAU  108.43  3.000
 HG1  H12  CAQ  CAU  109.24  3.000
 HG1  CAL  CAQ  CAU  114.54  3.000
 HG1  H15  CAL  H14  106.53  3.000
 HG1  H15  CAL  CAN  109.78  3.000
 HG1  H14  CAL  CAN  109.79  3.000
 HG1  CAN  CAL  CAQ  111.16  3.000
 HG1  H15  CAL  CAQ  110.22  3.000
 HG1  H14  CAL  CAQ  109.24  3.000
 HG1  H17  CAN  H16  105.48  3.000
 HG1  H17  CAN  CAT  109.72  3.000
 HG1  H16  CAN  CAT  108.43  3.000
 HG1  CAT  CAN  CAL  113.61  3.000
 HG1  H17  CAN  CAL  109.64  3.000
 HG1  H16  CAN  CAL  109.63  3.000
 HG1  NAZ  CAT  OAA  120.95  3.000
 HG1  NAZ  CAT  CAN  118.35  3.000
 HG1  OAA  CAT  CAN  120.70  3.000
 HG1  CAS  NAZ  CAR  117.20  3.000
 HG1  CAS  NAZ  CAT  119.42  3.000
 HG1  CAR  NAZ  CAT  123.38  3.000
 HG1  H19  CAR  H18  105.68  3.000
 HG1  H19  CAR  CAH  108.40  3.000
 HG1  H18  CAR  CAH  109.76  3.000
 HG1  H19  CAR  NAZ  110.20  3.000
 HG1  H18  CAR  NAZ  107.71  3.000
 HG1  CAH  CAR  NAZ  114.72  3.000
 HG1  H21  CAH  H20  106.84  3.000
 HG1  H21  CAH  OAB  111.41  3.000
 HG1  H20  CAH  OAB  111.81  3.000
 HG1  OAB  CAH  CAR  109.72  3.000
 HG1  H21  CAH  CAR  109.58  3.000
 HG1  H20  CAH  CAR  107.36  3.000
 HG1  H22  OAB  CAH  108.35  3.000
 HG1  H24  CAS  H23  106.52  3.000
 HG1  H24  CAS  CAW  110.47  3.000
 HG1  H23  CAS  CAW  108.35  3.000
 HG1  CAW  CAS  NAZ  114.30  3.000
 HG1  H24  CAS  NAZ  109.58  3.000
 HG1  H23  CAS  NAZ  107.28  3.000
 HG1  OAE  CAW  CAY  108.84  3.000
 HG1  CAY  CAW  H25  108.47  3.000
 HG1  OAE  CAW  H25  109.54  3.000
 HG1  CAY  CAW  CAS  109.81  3.000
 HG1  H25  CAW  CAS  107.66  3.000
 HG1  OAE  CAW  CAS  112.45  3.000
 HG1  H27  CAY  CAX  107.03  3.000
 HG1  CAX  CAY  OAG  111.85  3.000
 HG1  H27  CAY  OAG  107.70  3.000
 HG1  CAX  CAY  CAW  111.95  3.000
 HG1  OAG  CAY  CAW  109.88  3.000
 HG1  H27  CAY  CAW  108.23  3.000
 HG1  H28  OAG  CAY  105.96  3.000
 HG1  C17  CAX  H29  108.24  3.000
 HG1  C17  CAX  OAF  110.93  3.000
 HG1  H29  CAX  OAF  105.69  3.000
 HG1  OAF  CAX  CAY  112.37  3.000
 HG1  C17  CAX  CAY  112.37  3.000
 HG1  H29  CAX  CAY  106.83  3.000
 HG1  H31  OAF  CAX  108.44  3.000
 HG1  H26  OAE  CAW  108.45  3.000
 HG1  O7   C17  H30  105.59  3.000
 HG1  O7   C17  C18  111.52  3.000
 HG1  H30  C17  C18  108.58  3.000
 HG1  O7   C17  CAX  111.47  3.000
 HG1  H30  C17  CAX  108.48  3.000
 HG1  C18  C17  CAX  110.97  3.000
 HG1  H33  C18  H32  106.74  3.000
 HG1  H33  C18  O6   111.46  3.000
 HG1  H32  C18  O6   111.61  3.000
 HG1  H33  C18  C17  108.85  3.000
 HG1  H32  C18  C17  109.26  3.000
 HG1  O6   C18  C17  108.87  3.000
 HG1  H34  O6   C18  107.89  3.000
 HG1  H35  O7   C17  108.60  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
 HG1  CONST_01  CAR  NAZ  CAT  CAN     0.00   0.0  0
 HG1  CONST_02  CAS  NAZ  CAT  CAN   180.00   0.0  0
 HG1  CONST_03  CAR  NAZ  CAT  OAA   180.00   0.0  0
 HG1  CONST_04  CAS  NAZ  CAT  OAA     0.00   0.0  0
 HG1  Var_01    CAK  CAI  CAJ  CAO   -54.99  30.0  1
 HG1  Var_02    CAP  CAK  CAI  CAJ    54.82  30.0  1
 HG1  Var_03    CAU  CAO  CAJ  CAI    55.44  30.0  1
 HG1  Var_04    CAU  CAP  CAK  CAI   -55.59  30.0  1
 HG1  Var_05    CAN  CAL  CAQ  CAU  -175.17  30.0  3
 HG1  Var_06    CAT  CAN  CAL  CAQ   178.23  30.0  2
 HG1  Var_07    OAA  CAT  CAN  CAL    10.18  30.0  1
 HG1  Var_08    CAH  CAR  NAZ  CAT    92.53  30.0  2
 HG1  Var_09    CAW  CAS  NAZ  CAT    82.83  30.0  3
 HG1  Var_10    OAB  CAH  CAR  NAZ    62.85  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
 HG1  chir_01  CAU  CAP  CAO  CAQ  negativ
 HG1  chir_02  CAW  CAS  OAE  CAY  positiv
 HG1  chir_03  CAY  OAG  CAW  CAX  positiv
 HG1  chir_04  CAX  OAF  CAY  C17  negativ
 HG1  chir_05  C17  O7   CAX  C18  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
 HG1  plan-1  CAN  0.020
 HG1  plan-1  CAT  0.020
 HG1  plan-1  OAA  0.020
 HG1  plan-1  NAZ  0.020
 HG1  plan-1  CAR  0.020
 HG1  plan-1  CAS  0.020

