# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 03:18:30 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: (3S,4R,5R)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)O[C@@H]1CC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O
#
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
 2H8  2H8  '(3S,4R,5R)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid'  ligand  43  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2H8
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
 2H8  CAA  C  CH3    0  -0.667   0.1509  -3.5006   1.7777
 2H8  CAI  C  CH2    0  -0.429  -1.0659  -3.5110   0.8643
 2H8  CAR  C  CH1    0   0.059  -1.0357  -2.4776  -0.2567
 2H8  CAJ  C  CH2    0  -0.413  -2.2759  -2.6109  -1.1373
 2H8  CAB  C  CH3    0  -0.677  -2.3348  -1.6524  -2.3176
 2H8  OAM  O  O2     0  -0.503  -0.9564  -1.1780   0.3070
 2H8  CAS  C  CH1    0   0.088  -0.0005  -0.3070  -0.2458
 2H8  CAK  C  CH2    0  -0.511   1.4097  -0.6049   0.2521
 2H8  CAP  C  C      0  -0.098   2.3879   0.4745  -0.1101
 2H8  CAO  C  C      0   0.390   3.8756   0.1531  -0.0348
 2H8  OAG  O  O      0  -0.599   4.6789   1.0570  -0.3403
 2H8  OAF  O  OC    -1  -0.596   4.1677  -1.0013   0.3374
 2H8  CAH  C  C1     0  -0.246   1.9752   1.6916  -0.4599
 2H8  CAQ  C  CH1    0  -0.111   0.5431   2.1215  -0.5570
 2H8  NAD  N  NH2    0  -0.800   0.3815   3.4350   0.0569
 2H8  CAT  C  CH1    0  -0.106  -0.3892   1.1235   0.1281
 2H8  NAL  N  NH1    0  -0.631  -1.7544   1.4233  -0.2367
 2H8  CAN  C  C      0   0.520  -2.8133   1.3507   0.5916
 2H8  OAE  O  O      0  -0.502  -2.7193   1.1807   1.7981
 2H8  CAC  C  CH3    0  -0.787  -4.1513   1.4890  -0.0944
 2H8  H1   H  HCH3   0   0.229   0.0927  -4.3111   2.5046
 2H8  H2   H  HCH3   0   0.215   1.0755  -3.6294   1.2124
 2H8  H3   H  HCH3   0   0.223   0.2303  -2.5654   2.3312
 2H8  H4   H  HCH2   0   0.217  -1.1624  -4.4972   0.4019
 2H8  H5   H  HCH2   0   0.214  -1.9738  -3.3663   1.4593
 2H8  H6   H  HCH1   0   0.198  -0.1491  -2.6705  -0.8790
 2H8  H7   H  HCH2   0   0.214  -2.3095  -3.6396  -1.5078
 2H8  H8   H  HCH2   0   0.214  -3.1671  -2.4835  -0.5137
 2H8  H9   H  HCH3   0   0.232  -3.1898  -1.8778  -2.9561
 2H8  H10  H  HCH3   0   0.216  -2.4416  -0.6189  -1.9917
 2H8  H11  H  HCH3   0   0.218  -1.4371  -1.7160  -2.9355
 2H8  H12  H  HCH1   0   0.199  -0.0074  -0.3824  -1.3448
 2H8  H13  H  HCH2   0   0.233   1.3844  -0.7309   1.3404
 2H8  H14  H  HCH2   0   0.238   1.7533  -1.5624  -0.1449
 2H8  H16  H  H      0   0.236   2.7174   2.4408  -0.7177
 2H8  H17  H  HCH1   0   0.214   0.2795   2.1386  -1.6302
 2H8  H18  H  HNH2   0   0.347   0.9846   4.0988  -0.4141
 2H8  H19  H  HNH2   0   0.345  -0.5620   3.7642  -0.1119
 2H8  H21  H  HCH1   0   0.248  -0.2941   1.2487   1.2096
 2H8  H22  H  HNH1   0   0.394  -1.9395   1.5321  -1.2219
 2H8  H23  H  HCH3   0   0.266  -4.5547   0.4930  -0.2893
 2H8  H24  H  HCH3   0   0.261  -4.8548   2.0102   0.5515
 2H8  H25  H  HCH3   0   0.250  -4.0919   2.0134  -1.0474

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
 2H8  CAC  CAN  single  1.510  0.020  1.510
 2H8  CAI  CAR  single  1.525  0.020  1.525
 2H8  CAI  CAA  single  1.521  0.020  1.521
 2H8  CAR  CAJ  single  1.527  0.020  1.527
 2H8  CAR  OAM  single  1.419  0.020  1.419
 2H8  CAJ  CAB  single  1.522  0.020  1.522
 2H8  NAL  CAN  single  1.346  0.020  1.346
 2H8  NAL  CAT  single  1.445  0.020  1.445
 2H8  CAN  OAE  double  1.222  0.020  1.222
 2H8  OAM  CAS  single  1.406  0.020  1.406
 2H8  CAS  CAT  single  1.529  0.020  1.529
 2H8  CAS  CAK  single  1.525  0.020  1.525
 2H8  CAT  CAQ  single  1.528  0.020  1.528
 2H8  CAQ  NAD  single  1.459  0.020  1.459
 2H8  CAQ  CAH  single  1.498  0.020  1.498
 2H8  CAH  CAP  double  1.332  0.020  1.332
 2H8  CAK  CAP  single  1.501  0.020  1.501
 2H8  CAP  CAO  single  1.524  0.020  1.524
 2H8  OAG  CAO  deloc   1.247  0.020  1.247
 2H8  CAO  OAF  deloc   1.248  0.020  1.248
 2H8  CAA  H1   single  0.970  0.020  1.090
 2H8  CAA  H2   single  0.970  0.020  1.090
 2H8  CAA  H3   single  0.970  0.020  1.090
 2H8  CAI  H4   single  0.970  0.020  1.090
 2H8  CAI  H5   single  0.970  0.020  1.090
 2H8  CAR  H6   single  0.970  0.020  1.090
 2H8  CAJ  H7   single  0.970  0.020  1.090
 2H8  CAJ  H8   single  0.970  0.020  1.090
 2H8  CAB  H9   single  0.970  0.020  1.090
 2H8  CAB  H10  single  0.970  0.020  1.090
 2H8  CAB  H11  single  0.970  0.020  1.090
 2H8  CAS  H12  single  0.970  0.020  1.090
 2H8  CAK  H13  single  0.970  0.020  1.090
 2H8  CAK  H14  single  0.970  0.020  1.090
 2H8  CAH  H16  single  0.930  0.020  1.080
 2H8  CAQ  H17  single  0.970  0.020  1.090
 2H8  NAD  H18  single  0.890  0.020  1.040
 2H8  NAD  H19  single  0.890  0.020  1.040
 2H8  CAT  H21  single  0.970  0.020  1.090
 2H8  NAL  H22  single  0.860  0.020  1.020
 2H8  CAC  H23  single  0.970  0.020  1.090
 2H8  CAC  H24  single  0.970  0.020  1.090
 2H8  CAC  H25  single  0.970  0.020  1.090

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
 2H8  H3   CAA  H2   107.62  3.000
 2H8  H3   CAA  H1   107.66  3.000
 2H8  H2   CAA  H1   107.62  3.000
 2H8  H3   CAA  CAI  111.66  3.000
 2H8  H2   CAA  CAI  111.45  3.000
 2H8  H1   CAA  CAI  110.64  3.000
 2H8  H5   CAI  H4   106.00  3.000
 2H8  H5   CAI  CAR  109.04  3.000
 2H8  H4   CAI  CAR  107.58  3.000
 2H8  H5   CAI  CAA  109.63  3.000
 2H8  H4   CAI  CAA  109.31  3.000
 2H8  CAR  CAI  CAA  114.89  3.000
 2H8  H6   CAR  OAM  109.89  3.000
 2H8  H6   CAR  CAJ  108.25  3.000
 2H8  OAM  CAR  CAJ  110.76  3.000
 2H8  H6   CAR  CAI  108.24  3.000
 2H8  OAM  CAR  CAI  109.25  3.000
 2H8  CAJ  CAR  CAI  110.41  3.000
 2H8  H8   CAJ  H7   106.10  3.000
 2H8  H8   CAJ  CAB  109.69  3.000
 2H8  H7   CAJ  CAB  109.18  3.000
 2H8  H8   CAJ  CAR  108.81  3.000
 2H8  H7   CAJ  CAR  107.59  3.000
 2H8  CAB  CAJ  CAR  115.08  3.000
 2H8  H11  CAB  H10  107.78  3.000
 2H8  H11  CAB  H9   107.54  3.000
 2H8  H10  CAB  H9   107.13  3.000
 2H8  H11  CAB  CAJ  111.75  3.000
 2H8  H10  CAB  CAJ  111.68  3.000
 2H8  H9   CAB  CAJ  110.75  3.000
 2H8  CAS  OAM  CAR  116.69  3.000
 2H8  H12  CAS  CAT  107.85  3.000
 2H8  H12  CAS  CAK  108.55  3.000
 2H8  CAT  CAS  CAK  109.76  3.000
 2H8  H12  CAS  OAM  110.21  3.000
 2H8  CAK  CAS  OAM  112.28  3.000
 2H8  CAT  CAS  OAM  108.09  3.000
 2H8  H14  CAK  H13  105.52  3.000
 2H8  H14  CAK  CAP  109.74  3.000
 2H8  H13  CAK  CAP  109.72  3.000
 2H8  H14  CAK  CAS  110.10  3.000
 2H8  H13  CAK  CAS  108.99  3.000
 2H8  CAP  CAK  CAS  112.54  3.000
 2H8  CAH  CAP  CAO  120.54  3.000
 2H8  CAO  CAP  CAK  118.21  3.000
 2H8  CAH  CAP  CAK  121.24  3.000
 2H8  OAF  CAO  OAG  126.36  3.000
 2H8  OAF  CAO  CAP  116.00  3.000
 2H8  OAG  CAO  CAP  117.64  3.000
 2H8  H16  CAH  CAQ  116.11  3.000
 2H8  H16  CAH  CAP  118.76  3.000
 2H8  CAQ  CAH  CAP  125.12  3.000
 2H8  H17  CAQ  CAT  107.45  3.000
 2H8  H17  CAQ  NAD  111.61  3.000
 2H8  CAT  CAQ  NAD  109.38  3.000
 2H8  H17  CAQ  CAH  107.18  3.000
 2H8  NAD  CAQ  CAH  109.69  3.000
 2H8  CAT  CAQ  CAH  111.51  3.000
 2H8  H19  NAD  H18  105.31  3.000
 2H8  H19  NAD  CAQ  109.00  3.000
 2H8  H18  NAD  CAQ  109.17  3.000
 2H8  H21  CAT  NAL  107.97  3.000
 2H8  H21  CAT  CAQ  108.41  3.000
 2H8  NAL  CAT  CAQ  109.14  3.000
 2H8  H21  CAT  CAS  109.09  3.000
 2H8  CAQ  CAT  CAS  110.26  3.000
 2H8  NAL  CAT  CAS  111.88  3.000
 2H8  H22  NAL  CAN  117.55  3.000
 2H8  H22  NAL  CAT  116.27  3.000
 2H8  CAN  NAL  CAT  125.22  3.000
 2H8  CAC  CAN  OAE  121.97  3.000
 2H8  OAE  CAN  NAL  123.67  3.000
 2H8  CAC  CAN  NAL  114.36  3.000
 2H8  H25  CAC  H24  108.91  3.000
 2H8  H25  CAC  H23  107.64  3.000
 2H8  H24  CAC  H23  107.69  3.000
 2H8  H25  CAC  CAN  113.16  3.000
 2H8  H24  CAC  CAN  110.31  3.000
 2H8  H23  CAC  CAN  108.95  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
 2H8  CONST_01  CAC  CAN  NAL  CAT   180.00   0.0  0
 2H8  CONST_02  OAE  CAN  NAL  CAT     0.00   0.0  0
 2H8  CONST_03  H22  NAL  CAN  OAE   180.00   0.0  0
 2H8  Var_01    CAH  CAP  CAK  CAS    18.34  30.0  1
 2H8  Var_02    CAQ  CAH  CAP  CAK    -1.05  30.0  1
 2H8  Var_03    OAG  CAO  CAP  CAK   179.88  30.0  2
 2H8  Var_04    H6   CAR  OAM  CAS    14.27  30.0  1
 2H8  Var_05    CAJ  CAR  CAI  CAA   177.96  30.0  3
 2H8  Var_06    CAB  CAJ  CAR  CAI  -178.33  30.0  3
 2H8  Var_07    H1   CAA  CAI  CAR  -175.77  30.0  3
 2H8  Var_08    H9   CAB  CAJ  CAR   173.95  30.0  3
 2H8  Var_09    H23  CAC  CAN  NAL    96.40  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
 2H8  chir_01  CAS  OAM  CAT  CAK  negativ
 2H8  chir_02  CAQ  NAD  CAH  CAT  negativ
 2H8  chir_03  CAT  NAL  CAS  CAQ  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
 2H8  plan-1  CAT  0.020
 2H8  plan-1  NAL  0.020
 2H8  plan-1  CAN  0.020
 2H8  plan-1  OAE  0.020
 2H8  plan-1  CAC  0.020
 2H8  plan-1  H22  0.020
 2H8  plan-2  CAP  0.020
 2H8  plan-2  CAO  0.020
 2H8  plan-2  OAG  0.020
 2H8  plan-2  OAF  0.020

