# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 05:06:27 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: (2S)-2-azanyl-3-[hydroxy-[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxyethanoylamino)ethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butoxy]phosphoryl]oxy-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(CO[P](O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CO
#
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
 UF0  UF0  '(2S)-2-azanyl-3-[hydroxy-[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxyethanoylamino)ethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butoxy]phosphoryl]oxy-propanoic acid'  L-peptide  61  32  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_UF0
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
 UF0  C     C  C      0   0.377    9.7426  -1.8526   0.1833
 UF0  N     N  NH2    0  -0.780    8.4293  -0.4201   1.8280
 UF0  O     O  O      0  -0.603   10.7704  -1.3524   0.6774
 UF0  O1    O  OH1    0  -0.658  -12.7310  -2.3916   0.3117
 UF0  CA    C  CH1    0  -0.259    8.3721  -1.3326   0.6994
 UF0  CB    C  CH2    0  -0.132    7.6366  -0.6850  -0.4646
 UF0  O1A   O  O2     0  -0.616    4.0868   0.4932  -0.1693
 UF0  C1B   C  CH2    0  -0.093    2.9197   1.1090  -0.6701
 UF0  C1C   C  CT     0  -0.203    1.7887   1.0041   0.3683
 UF0  C1D   C  CH1    0  -0.031    0.5926   1.8181  -0.1991
 UF0  C1E   C  C      0   0.519   -0.6603   1.7381   0.6827
 UF0  N1F   N  NH1    0  -0.638   -1.7238   1.1443   0.1290
 UF0  O1G   O  O      0  -0.496   -0.6795   2.1979   1.8176
 UF0  C1H   C  CH2    0  -0.232   -2.9895   1.0328   0.8203
 UF0  C1I   C  CH2    0  -0.628   -3.9534   0.1984  -0.0068
 UF0  C1J   C  C      0   0.571   -5.2914   0.0445   0.6850
 UF0  N1K   N  NH1    0  -0.649   -6.3558   0.0106  -0.1290
 UF0  O1L   O  O      0  -0.502   -5.3893  -0.0562   1.9006
 UF0  C1M   C  CH2    0  -0.248   -7.7062  -0.1699   0.3565
 UF0  C1N   C  CH2    0  -0.332   -8.6925   0.0051  -0.7934
 UF0  N1O   N  NH1    0  -0.632  -10.0603  -0.1013  -0.3526
 UF0  C1P   C  CH3    0  -0.667    1.4003  -0.4609   0.5827
 UF0  C1Q   C  CH3    0  -0.646    2.2764   1.6022   1.6894
 UF0  P1R   P  P      0   1.333    5.3443   0.3178  -1.2121
 UF0  O1S   O  OP    -1  -0.807    5.8473   1.6652  -1.6372
 UF0  O1T   O  O      0  -0.803    5.0082  -0.7029  -2.2582
 UF0  C1U   C  C      0   0.501  -10.7218  -1.2692  -0.2609
 UF0  C1V   C  CH2    0  -0.266  -12.1466  -1.1248   0.2478
 UF0  O1W   O  O      0  -0.486  -10.2371  -2.3444  -0.5659
 UF0  O1X   O  OH1    0  -0.663    0.2969   1.4870  -1.5384
 UF0  O1Y   O  O2     0  -0.614    6.3204  -0.3306  -0.0716
 UF0  OXT   O  OC    -1  -0.620    9.6930  -2.7333  -0.7008
 UF0  HN    H  HNH2   0   0.335    8.8637  -0.9023   2.6055
 UF0  HNA   H  HNH2   0   0.323    9.0848   0.3197   1.6008
 UF0  HO1   H  HOH1   0   0.461  -13.6239  -2.2836   0.6508
 UF0  HA    H  HCH1   0   0.220    7.7909  -2.2105   1.0078
 UF0  HB    H  HCH2   0   0.195    8.1886   0.2069  -0.7914
 UF0  HBA   H  HCH2   0   0.209    7.6134  -1.3832  -1.3052
 UF0  H1B   H  HCH2   0   0.211    3.1087   2.1683  -0.8880
 UF0  H1BA  H  HCH2   0   0.207    2.6223   0.6306  -1.6085
 UF0  H1D   H  HCH1   0   0.266    0.8841   2.8745  -0.2087
 UF0  HN1F  H  HNH1   0   0.399   -1.6889   0.9212  -0.8525
 UF0  H1H   H  HCH2   0   0.244   -2.8318   0.5672   1.7931
 UF0  H1HA  H  HCH2   0   0.242   -3.4137   2.0246   1.0045
 UF0  H1I   H  HCH2   0   0.265   -4.0835   0.6395  -0.9982
 UF0  H1IA  H  HCH2   0   0.286   -3.5368  -0.8022  -0.1617
 UF0  HN1K  H  HNH1   0   0.405   -6.2088   0.0849  -1.1229
 UF0  H1M   H  HCH2   0   0.241   -7.8290  -1.1619   0.7992
 UF0  H1MA  H  HCH2   0   0.241   -7.9213   0.5642   1.1360
 UF0  H1N   H  HCH2   0   0.265   -8.5611   0.9879  -1.2479
 UF0  H1NA  H  HCH2   0   0.256   -8.5046  -0.7396  -1.5683
 UF0  HN1O  H  HNH1   0   0.406  -10.5168   0.7433  -0.0470
 UF0  H1P   H  HCH3   0   0.251    2.2632  -1.0389   0.9126
 UF0  H1PA  H  HCH3   0   0.239    0.6310  -0.5652   1.3493
 UF0  H1PB  H  HCH3   0   0.219    1.0283  -0.9422  -0.3264
 UF0  H1Q   H  HCH3   0   0.221    2.5425   2.6554   1.5757
 UF0  H1QA  H  HCH3   0   0.243    1.5241   1.5296   2.4693
 UF0  H1QB  H  HCH3   0   0.233    3.1612   1.0692   2.0329
 UF0  H1V   H  HCH2   0   0.236  -12.6838  -0.4452  -0.4280
 UF0  H1VA  H  HCH2   0   0.236  -12.1126  -0.6255   1.2257
 UF0  HO1X  H  HOH1   0   0.453    0.3876   0.5364  -1.6681

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
 UF0  O    C     deloc   1.231  0.020  1.231
 UF0  OXT  C     deloc   1.249  0.020  1.249
 UF0  C    CA    single  1.525  0.021  1.525
 UF0  CA   N     single  1.458  0.019  1.458
 UF0  N    HN    single  0.890  0.020  1.040
 UF0  N    HNA   single  0.890  0.020  1.040
 UF0  O1   C1V   single  1.397  0.020  1.397
 UF0  O1   HO1   single  0.850  0.020  0.980
 UF0  CA   CB    single  1.530  0.020  1.530
 UF0  CA   HA    single  0.970  0.020  0.970
 UF0  O1Y  CB    single  1.419  0.020  1.419
 UF0  CB   HB    single  0.970  0.020  1.090
 UF0  CB   HBA   single  0.970  0.020  1.090
 UF0  C1B  O1A   single  1.411  0.020  1.411
 UF0  O1A  P1R   single  1.643  0.020  1.643
 UF0  C1B  C1C   single  1.539  0.020  1.539
 UF0  C1B  H1B   single  0.970  0.020  1.090
 UF0  C1B  H1BA  single  0.970  0.020  1.090
 UF0  C1P  C1C   single  1.531  0.020  1.531
 UF0  C1C  C1Q   single  1.530  0.020  1.530
 UF0  C1C  C1D   single  1.554  0.020  1.554
 UF0  O1X  C1D   single  1.411  0.020  1.411
 UF0  C1E  C1D   single  1.534  0.020  1.534
 UF0  C1D  H1D   single  0.970  0.020  1.090
 UF0  N1F  C1E   single  1.338  0.020  1.338
 UF0  C1E  O1G   double  1.225  0.020  1.225
 UF0  C1H  N1F   single  1.447  0.020  1.447
 UF0  N1F  HN1F  single  0.860  0.020  1.020
 UF0  C1H  C1I   single  1.520  0.020  1.520
 UF0  C1H  H1H   single  0.970  0.020  1.090
 UF0  C1H  H1HA  single  0.970  0.020  1.090
 UF0  C1I  C1J   single  1.514  0.020  1.514
 UF0  C1I  H1I   single  0.970  0.020  1.090
 UF0  C1I  H1IA  single  0.970  0.020  1.090
 UF0  N1K  C1J   single  1.340  0.020  1.340
 UF0  C1J  O1L   double  1.224  0.020  1.224
 UF0  N1K  C1M   single  1.446  0.020  1.446
 UF0  N1K  HN1K  single  0.860  0.020  1.020
 UF0  C1M  C1N   single  1.525  0.020  1.525
 UF0  C1M  H1M   single  0.970  0.020  1.090
 UF0  C1M  H1MA  single  0.970  0.020  1.090
 UF0  C1N  N1O   single  1.441  0.020  1.441
 UF0  C1N  H1N   single  0.970  0.020  1.090
 UF0  C1N  H1NA  single  0.970  0.020  1.090
 UF0  N1O  C1U   single  1.345  0.020  1.345
 UF0  N1O  HN1O  single  0.860  0.020  1.020
 UF0  C1P  H1P   single  0.970  0.020  1.090
 UF0  C1P  H1PA  single  0.970  0.020  1.090
 UF0  C1P  H1PB  single  0.970  0.020  1.090
 UF0  C1Q  H1Q   single  0.970  0.020  1.090
 UF0  C1Q  H1QA  single  0.970  0.020  1.090
 UF0  C1Q  H1QB  single  0.970  0.020  1.090
 UF0  O1Y  P1R   single  1.635  0.020  1.635
 UF0  O1T  P1R   deloc   1.500  0.020  1.500
 UF0  P1R  O1S   deloc   1.500  0.020  1.500
 UF0  C1V  C1U   single  1.520  0.020  1.520
 UF0  C1U  O1W   double  1.218  0.020  1.218
 UF0  C1V  H1V   single  0.970  0.020  1.090
 UF0  C1V  H1VA  single  0.970  0.020  1.090
 UF0  O1X  HO1X  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
 UF0  OXT   C    CA    115.85  3.000
 UF0  CA    C    O     120.80  1.700
 UF0  OXT   C    O     126.65  3.000
 UF0  HNA   N    HN    104.00  3.000
 UF0  HNA   N    CA    108.04  3.000
 UF0  HN    N    CA    108.32  3.000
 UF0  HO1   O1   C1V   107.63  3.000
 UF0  HA    CA   CB    109.00  3.000
 UF0  HA    CA   N     110.00  3.000
 UF0  CB    CA   N     110.50  1.700
 UF0  HA    CA   C     109.00  3.000
 UF0  CB    CA   C     110.10  1.900
 UF0  N     CA   C     111.00  2.800
 UF0  HBA   CB   HB    107.49  3.000
 UF0  HBA   CB   O1Y   110.67  3.000
 UF0  HB    CB   O1Y   110.23  3.000
 UF0  HBA   CB   CA    109.07  3.000
 UF0  HB    CB   CA    109.28  3.000
 UF0  O1Y   CB   CA    110.05  3.000
 UF0  P1R   O1A  C1B   117.02  3.000
 UF0  H1BA  C1B  H1B   107.36  3.000
 UF0  H1BA  C1B  C1C   110.43  3.000
 UF0  H1B   C1B  C1C   109.03  3.000
 UF0  H1BA  C1B  O1A   109.77  3.000
 UF0  H1B   C1B  O1A   110.43  3.000
 UF0  C1C   C1B  O1A   109.79  3.000
 UF0  C1Q   C1C  C1P   109.52  3.000
 UF0  C1Q   C1C  C1D   110.84  3.000
 UF0  C1P   C1C  C1D   110.93  3.000
 UF0  C1D   C1C  C1B   106.47  3.000
 UF0  C1Q   C1C  C1B   108.77  3.000
 UF0  C1P   C1C  C1B   110.25  3.000
 UF0  H1D   C1D  O1X   105.88  3.000
 UF0  H1D   C1D  C1E   105.82  3.000
 UF0  O1X   C1D  C1E   111.24  3.000
 UF0  H1D   C1D  C1C   107.66  3.000
 UF0  C1E   C1D  C1C   113.04  3.000
 UF0  O1X   C1D  C1C   112.64  3.000
 UF0  O1G   C1E  N1F   122.52  3.000
 UF0  O1G   C1E  C1D   121.73  3.000
 UF0  N1F   C1E  C1D   115.75  3.000
 UF0  HN1F  N1F  C1H   118.62  3.000
 UF0  HN1F  N1F  C1E   118.29  3.000
 UF0  C1H   N1F  C1E   122.14  3.000
 UF0  H1HA  C1H  H1H   107.04  3.000
 UF0  H1HA  C1H  C1I   110.08  3.000
 UF0  H1H   C1H  C1I   110.06  3.000
 UF0  H1HA  C1H  N1F   110.47  3.000
 UF0  H1H   C1H  N1F   109.44  3.000
 UF0  C1I   C1H  N1F   109.71  3.000
 UF0  H1IA  C1I  H1I   106.60  3.000
 UF0  H1IA  C1I  C1J   107.94  3.000
 UF0  H1I   C1I  C1J   110.51  3.000
 UF0  H1IA  C1I  C1H   109.72  3.000
 UF0  H1I   C1I  C1H   110.34  3.000
 UF0  C1J   C1I  C1H   111.57  3.000
 UF0  O1L   C1J  N1K   122.53  3.000
 UF0  O1L   C1J  C1I   122.20  3.000
 UF0  N1K   C1J  C1I   115.27  3.000
 UF0  HN1K  N1K  C1M   118.47  3.000
 UF0  HN1K  N1K  C1J   118.77  3.000
 UF0  C1M   N1K  C1J   122.73  3.000
 UF0  H1MA  C1M  H1M   107.39  3.000
 UF0  H1MA  C1M  C1N   109.49  3.000
 UF0  H1M   C1M  C1N   109.68  3.000
 UF0  H1MA  C1M  N1K   109.85  3.000
 UF0  H1M   C1M  N1K   110.74  3.000
 UF0  C1N   C1M  N1K   109.66  3.000
 UF0  H1NA  C1N  H1N   107.36  3.000
 UF0  H1NA  C1N  N1O   109.29  3.000
 UF0  H1N   C1N  N1O   107.96  3.000
 UF0  H1NA  C1N  C1M   110.23  3.000
 UF0  H1N   C1N  C1M   109.86  3.000
 UF0  N1O   C1N  C1M   112.01  3.000
 UF0  HN1O  N1O  C1U   118.96  3.000
 UF0  HN1O  N1O  C1N   117.45  3.000
 UF0  C1U   N1O  C1N   123.48  3.000
 UF0  H1PB  C1P  H1PA  107.58  3.000
 UF0  H1PB  C1P  H1P   106.71  3.000
 UF0  H1PA  C1P  H1P   107.15  3.000
 UF0  H1PB  C1P  C1C   113.02  3.000
 UF0  H1PA  C1P  C1C   111.64  3.000
 UF0  H1P   C1P  C1C   110.44  3.000
 UF0  H1QB  C1Q  H1QA  107.68  3.000
 UF0  H1QB  C1Q  H1Q   107.88  3.000
 UF0  H1QA  C1Q  H1Q   107.94  3.000
 UF0  H1QB  C1Q  C1C   109.88  3.000
 UF0  H1QA  C1Q  C1C   111.91  3.000
 UF0  H1Q   C1Q  C1C   111.40  3.000
 UF0  O1Y   P1R  O1T   110.51  3.000
 UF0  O1T   P1R  O1S   119.27  3.000
 UF0  O1Y   P1R  O1S   110.72  3.000
 UF0  O1S   P1R  O1A   109.92  3.000
 UF0  O1T   P1R  O1A   110.11  3.000
 UF0  O1Y   P1R  O1A    93.24  3.000
 UF0  O1W   C1U  C1V   122.73  3.000
 UF0  O1W   C1U  N1O   123.61  3.000
 UF0  C1V   C1U  N1O   113.66  3.000
 UF0  H1VA  C1V  H1V   106.35  3.000
 UF0  H1VA  C1V  C1U   108.19  3.000
 UF0  H1V   C1V  C1U   108.13  3.000
 UF0  H1VA  C1V  O1    112.61  3.000
 UF0  H1V   C1V  O1    112.63  3.000
 UF0  C1U   C1V  O1    108.75  3.000
 UF0  HO1X  O1X  C1D   109.85  3.000
 UF0  P1R   O1Y  CB    117.37  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
 UF0  CONST_01  C1H   N1F  C1E  C1D   180.00   0.0  0
 UF0  CONST_02  C1H   N1F  C1E  O1G     0.00   0.0  0
 UF0  CONST_03  C1M   N1K  C1J  C1I   180.00   0.0  0
 UF0  CONST_04  C1M   N1K  C1J  O1L     0.00   0.0  0
 UF0  CONST_05  C1V   C1U  N1O  C1N   180.00   0.0  0
 UF0  CONST_06  O1W   C1U  N1O  C1N     0.00   0.0  0
 UF0  CONST_07  HN1F  N1F  C1E  C1D     0.00   0.0  0
 UF0  CONST_08  HN1K  N1K  C1J  C1I     0.00   0.0  0
 UF0  CONST_09  HN1O  N1O  C1U  C1V     0.00   0.0  0
 UF0  Var_01    N1O   C1U  C1V  O1   -179.57  30.0  3
 UF0  Var_02    O1A   P1R  O1Y  CB   -179.48  30.0  3
 UF0  Var_03    C1P   C1C  C1B  O1A   -64.89  30.0  3
 UF0  Var_04    O1Y   P1R  O1A  C1B   177.20  30.0  3
 UF0  Var_05    C1I   C1H  N1F  C1E  -174.63  30.0  1
 UF0  Var_06    C1J   C1I  C1H  N1F   179.51  30.0  3
 UF0  Var_07    N1K   C1J  C1I  C1H   145.27  30.0  3
 UF0  Var_08    C1N   C1M  N1K  C1J   173.24  30.0  3
 UF0  Var_09    N1O   C1N  C1M  N1K  -177.23  30.0  3
 UF0  Var_10    C1U   N1O  C1N  C1M   -87.06  30.0  3
 UF0  Var_11    H1P   C1P  C1C  C1B    58.27  30.0  3
 UF0  Var_12    H1Q   C1Q  C1C  C1B    60.63  30.0  3
 UF0  Var_13    HB    CB   O1Y  P1R    62.22  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
 UF0  chir_01  CA   C    N    CB   negativ
 UF0  chir_02  C1D  C1C  O1X  C1E  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
 UF0  plan-1  C1D   0.020
 UF0  plan-1  C1E   0.020
 UF0  plan-1  N1F   0.020
 UF0  plan-1  O1G   0.020
 UF0  plan-1  C1H   0.020
 UF0  plan-1  HN1F  0.020
 UF0  plan-2  C1I   0.020
 UF0  plan-2  C1J   0.020
 UF0  plan-2  N1K   0.020
 UF0  plan-2  O1L   0.020
 UF0  plan-2  C1M   0.020
 UF0  plan-2  HN1K  0.020
 UF0  plan-3  C1N   0.020
 UF0  plan-3  N1O   0.020
 UF0  plan-3  C1U   0.020
 UF0  plan-3  C1V   0.020
 UF0  plan-3  O1W   0.020
 UF0  plan-3  HN1O  0.020
 UF0  plan-4  C     0.020
 UF0  plan-4  O     0.020
 UF0  plan-4  CA    0.020
 UF0  plan-4  OXT   0.020

