# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  1 14:32:20 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: (2S,3S,4S)-4-amino-2,3-dihydroxy-N~1~-{(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-3-methylbutyl}hexanediamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CC(N)=O)[C@@H]1Cc2cccc(O)c2C(=O)O1
#
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
 UAM  UAM  '(2S,3S,4S)-4-amino-2,3-dihydroxy-N~1~-{(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-3-methylbutyl}hexanediamide (non-preferred name)'  ligand  59  30  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UAM
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
 UAM  CAO  C  CH2   0  -0.553  -1.8683   0.0124   1.3339
 UAM  CAW  C  CR6   0   0.160  -2.9534  -1.0010   1.1407
 UAM  CAM  C  CR16  0  -0.360  -3.4585  -1.7569   2.1802
 UAM  CAK  C  CR16  0  -0.218  -4.4419  -2.7091   1.9199
 UAM  CAL  C  CR16  0  -0.357  -4.9161  -2.9257   0.6407
 UAM  CAV  C  CR6   0   0.381  -4.4064  -2.1806  -0.4230
 UAM  OAH  O  OH1   0  -0.621  -4.8659  -2.4304  -1.6468
 UAM  CAX  C  CR6   0  -0.308  -3.4326  -1.1969  -0.1625
 UAM  CAU  C  C     0   0.616  -2.8954  -0.4024  -1.2673
 UAM  OAG  O  O     0  -0.473  -3.1211  -0.6533  -2.4395
 UAM  OAR  O  O2    0  -0.446  -2.1223   0.6334  -0.9906
 UAM  CBD  C  CH1   0   0.063  -2.0532   1.1484   0.3537
 UAM  CBC  C  CH1   0  -0.158  -0.9366   2.1880   0.3818
 UAM  CAP  C  CH2   0  -0.413  -1.2100   3.3567  -0.5640
 UAM  CAY  C  CH1   0  -0.230  -0.1794   4.4858  -0.5037
 UAM  CAB  C  CH3   0  -0.653  -0.5569   5.5703  -1.5084
 UAM  CAA  C  CH3   0  -0.667  -0.0408   5.0741   0.8971
 UAM  NAQ  N  NH1   0  -0.625   0.3528   1.5900   0.1073
 UAM  CAT  C  C     0   0.545   1.2784   1.3295   1.0395
 UAM  OAF  O  O     0  -0.496   1.1454   1.5754   2.2307
 UAM  CBA  C  CH1   0  -0.114   2.5651   0.6691   0.5461
 UAM  OAI  O  OH1   0  -0.652   3.6718   1.2636   1.1646
 UAM  CBB  C  CH1   0  -0.025   2.4900  -0.8413   0.8353
 UAM  OAJ  O  OH1   0  -0.654   1.3553  -1.4105   0.2207
 UAM  CAZ  C  CH1   0  -0.094   3.7862  -1.6036   0.5089
 UAM  NAD  N  NH2   0  -0.784   3.7223  -3.0046   0.8927
 UAM  CAN  C  CH2   0  -0.599   4.1763  -1.5196  -0.9664
 UAM  CAS  C  C     0   0.538   5.4957  -2.2258  -1.1986
 UAM  OAE  O  O     0  -0.502   6.5054  -1.9147  -0.5816
 UAM  NAC  N  NH2   0  -0.801   5.4807  -3.1874  -2.1317
 UAM  H1   H  HCH2  0   0.279  -1.8810   0.4062   2.3508
 UAM  H2   H  HCH2  0   0.285  -0.8959  -0.4640   1.1795
 UAM  H3   H  HCR6  0   0.258  -3.0935  -1.6093   3.1881
 UAM  H4   H  HCR6  0   0.271  -4.8414  -3.2993   2.7345
 UAM  H5   H  HCR6  0   0.273  -5.6730  -3.6757   0.4513
 UAM  H6   H  HOH1  0   0.478  -4.3660  -1.8749  -2.2806
 UAM  H7   H  HCH1  0   0.269  -2.9985   1.6603   0.5649
 UAM  H8   H  HCH1  0   0.282  -0.9110   2.5627   1.4068
 UAM  H9   H  HCH2  0   0.239  -1.2744   2.9904  -1.5930
 UAM  H10  H  HCH2  0   0.232  -2.1980   3.7599  -0.3175
 UAM  H11  H  HCH1  0   0.220   0.7939   4.0800  -0.8006
 UAM  H12  H  HCH3  0   0.214  -1.5150   6.0276  -1.2496
 UAM  H13  H  HCH3  0   0.228   0.1920   6.3633  -1.5358
 UAM  H14  H  HCH3  0   0.225  -0.6468   5.1643  -2.5179
 UAM  H15  H  HCH3  0   0.229   0.3399   4.3475   1.6160
 UAM  H16  H  HCH3  0   0.231   0.6507   5.9183   0.8967
 UAM  H17  H  HCH3  0   0.216  -1.0032   5.4355   1.2678
 UAM  H18  H  HNH1  0   0.401   0.5682   1.3738  -0.8540
 UAM  H19  H  HCH1  0   0.265   2.6846   0.8332  -0.5300
 UAM  H20  H  HOH1  0   0.447   3.5142   1.2684   2.1169
 UAM  H21  H  HCH1  0   0.251   2.3217  -0.9604   1.9129
 UAM  H22  H  HOH1  0   0.448   1.4047  -1.2910  -0.7340
 UAM  H23  H  HCH1  0   0.246   4.5856  -1.1428   1.0922
 UAM  H24  H  HNH2  0   0.350   3.5992  -3.0806   1.8954
 UAM  H25  H  HNH2  0   0.338   2.9036  -3.4358   0.4787
 UAM  H27  H  HCH2  0   0.243   3.3938  -1.9442  -1.6021
 UAM  H28  H  HCH2  0   0.279   4.3046  -0.4786  -1.2740
 UAM  H29  H  HNH2  0   0.406   4.6401  -3.4407  -2.6200
 UAM  H30  H  HNH2  0   0.398   6.3155  -3.7105  -2.3415

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
 UAM  CAL  CAK  aromatic  1.381  0.020  1.381
 UAM  CAL  CAV  aromatic  1.395  0.020  1.395
 UAM  CAK  CAM  aromatic  1.393  0.020  1.393
 UAM  OAH  CAV  single    1.331  0.020  1.331
 UAM  CAV  CAX  aromatic  1.408  0.020  1.408
 UAM  CAM  CAW  aromatic  1.381  0.020  1.381
 UAM  CAB  CAY  single    1.526  0.020  1.526
 UAM  CAX  CAW  aromatic  1.402  0.020  1.402
 UAM  CAX  CAU  single    1.463  0.020  1.463
 UAM  CAW  CAO  single    1.497  0.020  1.497
 UAM  OAG  CAU  double    1.220  0.020  1.220
 UAM  CAU  OAR  single    1.322  0.020  1.322
 UAM  CBD  CAO  single    1.512  0.020  1.512
 UAM  CBD  OAR  single    1.441  0.020  1.441
 UAM  CBD  CBC  single    1.526  0.020  1.526
 UAM  CAP  CAY  single    1.530  0.020  1.530
 UAM  CAP  CBC  single    1.528  0.020  1.528
 UAM  CAY  CAA  single    1.526  0.020  1.526
 UAM  CBC  NAQ  single    1.448  0.020  1.448
 UAM  NAQ  CAT  single    1.339  0.020  1.339
 UAM  OAF  CAT  double    1.224  0.020  1.224
 UAM  CAT  CBA  single    1.528  0.020  1.528
 UAM  CBA  OAI  single    1.400  0.020  1.400
 UAM  CBA  CBB  single    1.540  0.020  1.540
 UAM  OAJ  CBB  single    1.410  0.020  1.410
 UAM  CBB  CAZ  single    1.539  0.020  1.539
 UAM  CAZ  CAN  single    1.528  0.020  1.528
 UAM  CAZ  NAD  single    1.454  0.020  1.454
 UAM  CAN  CAS  single    1.514  0.020  1.514
 UAM  CAS  OAE  double    1.224  0.020  1.224
 UAM  CAS  NAC  single    1.340  0.020  1.340
 UAM  CAO  H1   single    0.970  0.020  1.090
 UAM  CAO  H2   single    0.970  0.020  1.090
 UAM  CAM  H3   single    0.930  0.020  1.080
 UAM  CAK  H4   single    0.930  0.020  1.080
 UAM  CAL  H5   single    0.930  0.020  1.080
 UAM  OAH  H6   single    0.850  0.020  0.980
 UAM  CBD  H7   single    0.970  0.020  1.090
 UAM  CBC  H8   single    0.970  0.020  1.090
 UAM  CAP  H9   single    0.970  0.020  1.090
 UAM  CAP  H10  single    0.970  0.020  1.090
 UAM  CAY  H11  single    0.970  0.020  1.090
 UAM  CAB  H12  single    0.970  0.020  1.090
 UAM  CAB  H13  single    0.970  0.020  1.090
 UAM  CAB  H14  single    0.970  0.020  1.090
 UAM  CAA  H15  single    0.970  0.020  1.090
 UAM  CAA  H16  single    0.970  0.020  1.090
 UAM  CAA  H17  single    0.970  0.020  1.090
 UAM  NAQ  H18  single    0.860  0.020  1.020
 UAM  CBA  H19  single    0.970  0.020  1.090
 UAM  OAI  H20  single    0.850  0.020  0.980
 UAM  CBB  H21  single    0.970  0.020  1.090
 UAM  OAJ  H22  single    0.850  0.020  0.980
 UAM  CAZ  H23  single    0.970  0.020  1.090
 UAM  NAD  H24  single    0.890  0.020  1.040
 UAM  NAD  H25  single    0.890  0.020  1.040
 UAM  CAN  H27  single    0.970  0.020  1.090
 UAM  CAN  H28  single    0.970  0.020  1.090
 UAM  NAC  H29  single    0.860  0.020  1.020
 UAM  NAC  H30  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
 UAM  H2   CAO  H1   107.42  3.000
 UAM  H2   CAO  CBD  110.15  3.000
 UAM  H1   CAO  CBD  109.38  3.000
 UAM  H2   CAO  CAW  109.34  3.000
 UAM  H1   CAO  CAW  110.87  3.000
 UAM  CBD  CAO  CAW  109.65  3.000
 UAM  CAX  CAW  CAM  119.87  3.000
 UAM  CAX  CAW  CAO  117.53  3.000
 UAM  CAM  CAW  CAO  122.58  3.000
 UAM  H3   CAM  CAK  120.35  3.000
 UAM  H3   CAM  CAW  120.20  3.000
 UAM  CAK  CAM  CAW  119.44  3.000
 UAM  H4   CAK  CAL  119.00  3.000
 UAM  H4   CAK  CAM  119.51  3.000
 UAM  CAL  CAK  CAM  121.50  3.000
 UAM  H5   CAL  CAV  119.49  3.000
 UAM  H5   CAL  CAK  120.72  3.000
 UAM  CAV  CAL  CAK  119.79  3.000
 UAM  CAX  CAV  OAH  122.67  3.000
 UAM  CAX  CAV  CAL  118.99  3.000
 UAM  OAH  CAV  CAL  118.34  3.000
 UAM  H6   OAH  CAV  108.19  3.000
 UAM  CAU  CAX  CAV  119.57  3.000
 UAM  CAU  CAX  CAW  120.03  3.000
 UAM  CAV  CAX  CAW  120.38  3.000
 UAM  OAR  CAU  OAG  118.06  3.000
 UAM  OAR  CAU  CAX  118.83  3.000
 UAM  OAG  CAU  CAX  123.10  3.000
 UAM  CBD  OAR  CAU  120.22  3.000
 UAM  H7   CBD  CBC  108.03  3.000
 UAM  H7   CBD  OAR  107.78  3.000
 UAM  CBC  CBD  OAR  107.20  3.000
 UAM  H7   CBD  CAO  109.37  3.000
 UAM  CBC  CBD  CAO  114.24  3.000
 UAM  OAR  CBD  CAO  110.01  3.000
 UAM  H8   CBC  NAQ  107.39  3.000
 UAM  H8   CBC  CAP  108.84  3.000
 UAM  NAQ  CBC  CAP  110.97  3.000
 UAM  H8   CBC  CBD  105.56  3.000
 UAM  NAQ  CBC  CBD  111.52  3.000
 UAM  CAP  CBC  CBD  112.26  3.000
 UAM  H10  CAP  H9   106.37  3.000
 UAM  H10  CAP  CAY  109.09  3.000
 UAM  H9   CAP  CAY  108.89  3.000
 UAM  H10  CAP  CBC  107.68  3.000
 UAM  H9   CAP  CBC  109.67  3.000
 UAM  CAY  CAP  CBC  114.81  3.000
 UAM  H11  CAY  CAA  108.11  3.000
 UAM  H11  CAY  CAB  107.74  3.000
 UAM  CAA  CAY  CAB  110.67  3.000
 UAM  H11  CAY  CAP  108.33  3.000
 UAM  CAA  CAY  CAP  112.46  3.000
 UAM  CAB  CAY  CAP  109.39  3.000
 UAM  H14  CAB  H13  107.67  3.000
 UAM  H14  CAB  H12  107.61  3.000
 UAM  H13  CAB  H12  107.67  3.000
 UAM  H14  CAB  CAY  111.40  3.000
 UAM  H13  CAB  CAY  111.30  3.000
 UAM  H12  CAB  CAY  111.01  3.000
 UAM  H17  CAA  H16  107.60  3.000
 UAM  H17  CAA  H15  107.70  3.000
 UAM  H16  CAA  H15  107.12  3.000
 UAM  H17  CAA  CAY  111.04  3.000
 UAM  H16  CAA  CAY  110.83  3.000
 UAM  H15  CAA  CAY  112.33  3.000
 UAM  H18  NAQ  CAT  118.30  3.000
 UAM  H18  NAQ  CBC  117.36  3.000
 UAM  CAT  NAQ  CBC  124.33  3.000
 UAM  CBA  CAT  OAF  119.52  3.000
 UAM  CBA  CAT  NAQ  116.18  3.000
 UAM  OAF  CAT  NAQ  124.29  3.000
 UAM  H19  CBA  CBB  109.69  3.000
 UAM  H19  CBA  OAI  106.52  3.000
 UAM  CBB  CBA  OAI  111.85  3.000
 UAM  H19  CBA  CAT  110.15  3.000
 UAM  CBB  CBA  CAT  108.79  3.000
 UAM  OAI  CBA  CAT  109.84  3.000
 UAM  H20  OAI  CBA  107.99  3.000
 UAM  H21  CBB  CAZ  106.48  3.000
 UAM  H21  CBB  OAJ  105.12  3.000
 UAM  CAZ  CBB  OAJ  112.66  3.000
 UAM  H21  CBB  CBA  107.37  3.000
 UAM  CAZ  CBB  CBA  113.89  3.000
 UAM  OAJ  CBB  CBA  110.69  3.000
 UAM  H22  OAJ  CBB  109.91  3.000
 UAM  H23  CAZ  CAN  107.80  3.000
 UAM  H23  CAZ  NAD  107.33  3.000
 UAM  CAN  CAZ  NAD  108.60  3.000
 UAM  H23  CAZ  CBB  107.12  3.000
 UAM  NAD  CAZ  CBB  112.60  3.000
 UAM  CAN  CAZ  CBB  113.12  3.000
 UAM  H25  NAD  H24  105.91  3.000
 UAM  H25  NAD  CAZ  109.73  3.000
 UAM  H24  NAD  CAZ  109.81  3.000
 UAM  H28  CAN  H27  106.86  3.000
 UAM  H28  CAN  CAS  107.38  3.000
 UAM  H27  CAN  CAS  110.68  3.000
 UAM  H28  CAN  CAZ  110.73  3.000
 UAM  H27  CAN  CAZ  110.92  3.000
 UAM  CAS  CAN  CAZ  110.17  3.000
 UAM  NAC  CAS  OAE  122.88  3.000
 UAM  NAC  CAS  CAN  115.57  3.000
 UAM  OAE  CAS  CAN  121.54  3.000
 UAM  H30  NAC  H29  117.47  3.000
 UAM  H30  NAC  CAS  120.56  3.000
 UAM  H29  NAC  CAS  121.92  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
 UAM  CONST_01  CAL  CAK  CAM  CAW     0.00   0.0  0
 UAM  CONST_02  CAL  CAV  CAX  CAW     0.00   0.0  0
 UAM  CONST_03  CAV  CAL  CAK  CAM     0.00   0.0  0
 UAM  CONST_04  CAV  CAX  CAW  CAM     0.00   0.0  0
 UAM  CONST_05  CAX  CAV  CAL  CAK     0.00   0.0  0
 UAM  CONST_06  CAX  CAW  CAM  CAK     0.00   0.0  0
 UAM  CONST_07  OAH  CAV  CAX  CAW   180.00   0.0  0
 UAM  CONST_08  OAH  CAV  CAL  CAK   180.00   0.0  0
 UAM  CONST_09  CAU  CAX  CAV  OAH     0.00   0.0  0
 UAM  CONST_10  H3   CAM  CAW  CAO     0.00   0.0  0
 UAM  CONST_11  H4   CAK  CAM  CAW   180.00   0.0  0
 UAM  CONST_12  H5   CAL  CAK  CAM   180.00   0.0  0
 UAM  CONST_13  OAF  CAT  NAQ  CBC     0.00   0.0  0
 UAM  CONST_14  CBA  CAT  NAQ  CBC   180.00   0.0  0
 UAM  CONST_15  H18  NAQ  CAT  OAF   180.00   0.0  0
 UAM  CONST_16  H29  NAC  CAS  CAN     0.00   0.0  0
 UAM  CONST_17  H30  NAC  CAS  CAN   180.00   0.0  0
 UAM  Var_01    OAR  CAU  CAX  CAW   -10.70  30.0  1
 UAM  Var_02    CBD  CAO  CAW  CAM  -148.07  30.0  1
 UAM  Var_03    CAB  CAY  CAP  CBC   179.04  30.0  3
 UAM  Var_04    OAE  CAS  CAN  CAZ   -56.42  30.0  3
 UAM  Var_05    H12  CAB  CAY  CAP    63.61  30.0  3
 UAM  Var_06    H15  CAA  CAY  CAP    63.93  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
 UAM  chir_01  CBD  CAO  OAR  CBC  positiv
 UAM  chir_02  CBC  NAQ  CAP  CBD  negativ
 UAM  chir_03  CBA  OAI  CAT  CBB  positiv
 UAM  chir_04  CBB  OAJ  CBA  CAZ  positiv
 UAM  chir_05  CAZ  NAD  CAN  CBB  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
 UAM  plan-1  CBC  0.020
 UAM  plan-1  NAQ  0.020
 UAM  plan-1  CAT  0.020
 UAM  plan-1  OAF  0.020
 UAM  plan-1  CBA  0.020
 UAM  plan-1  H18  0.020
 UAM  plan-2  CAO  0.020
 UAM  plan-2  CAW  0.020
 UAM  plan-2  CAM  0.020
 UAM  plan-2  CAK  0.020
 UAM  plan-2  CAL  0.020
 UAM  plan-2  CAV  0.020
 UAM  plan-2  OAH  0.020
 UAM  plan-2  CAX  0.020
 UAM  plan-2  CAU  0.020
 UAM  plan-2  H3   0.020
 UAM  plan-2  H4   0.020
 UAM  plan-2  H5   0.020
 UAM  plan-3  CAN  0.020
 UAM  plan-3  CAS  0.020
 UAM  plan-3  OAE  0.020
 UAM  plan-3  NAC  0.020
 UAM  plan-3  H29  0.020
 UAM  plan-3  H30  0.020
 UAM  plan-4  CAX  0.020
 UAM  plan-4  CAU  0.020
 UAM  plan-4  OAG  0.020
 UAM  plan-4  OAR  0.020

