# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  2 12:17:00 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  63  32  .  2022-09-22  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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   0.545    9.0000  -2.1680   0.6539
 UF0  N     N  NH2   0  -0.850    7.8900   0.0186   0.9336
 UF0  O     O  O     0  -0.422   10.0852  -1.6506   0.6961
 UF0  O1    O  OH1   0  -0.657  -12.1054  -2.5314  -0.4417
 UF0  CA    C  CH1   0  -0.218    7.6879  -1.3952   0.6423
 UF0  CB    C  CH2   0  -0.192    6.9720  -1.5851  -0.6993
 UF0  O1A   O  O2    0  -0.585    3.7637   0.3380  -0.3335
 UF0  C1B   C  CH2   0  -0.118    2.8606   1.4243  -0.5350
 UF0  C1C   C  CT    0  -0.214    1.5221   1.0979   0.1439
 UF0  C1D   C  CH1   0  -0.028    0.6331   2.3587  -0.0391
 UF0  C1E   C  C     0   0.519   -0.7567   2.2000   0.5889
 UF0  N1F   N  NH1   0  -0.624   -1.7796   2.0995  -0.2680
 UF0  O1G   O  O     0  -0.492   -0.9021   2.1836   1.8044
 UF0  C1H   C  CH2   0  -0.278   -3.1493   1.9438   0.1610
 UF0  C1I   C  CH2   0  -0.584   -3.4997   0.4897   0.4726
 UF0  C1J   C  C     0   0.559   -4.9314   0.3600   0.9442
 UF0  N1K   N  NH1   0  -0.634   -5.6300  -0.6490   0.3995
 UF0  O1L   O  O     0  -0.502   -5.4034   1.1203   1.7800
 UF0  C1M   C  CH2   0  -0.297   -7.0102  -0.9241   0.7220
 UF0  C1N   C  CH2   0  -0.293   -7.9727  -0.0654  -0.1003
 UF0  N1O   N  NH1   0  -0.633   -9.3544  -0.3373   0.2155
 UF0  C1P   C  CH3   0  -0.669    0.8756  -0.1295  -0.5042
 UF0  C1Q   C  CH3   0  -0.645    1.7723   0.8202   1.6276
 UF0  P1R   P  P     0   1.433    5.1851   0.3409  -1.0717
 UF0  O1S   O  OH1   0  -0.794    6.1220   1.3469  -0.3178
 UF0  O1T   O  O     0  -0.716    5.1093   0.5504  -2.5350
 UF0  C1U   C  C     0   0.502  -10.0598  -1.3328  -0.3488
 UF0  C1V   C  CH2   0  -0.267  -11.5013  -1.4073   0.1267
 UF0  O1W   O  O     0  -0.487   -9.6023  -2.0961  -1.1818
 UF0  O1X   O  OH1   0  -0.664    0.5502   2.7773  -1.3826
 UF0  O1Y   O  O2    0  -0.584    5.6246  -1.1359  -0.5998
 UF0  OXT   O  OH1   0  -0.583    8.7945  -3.4723   0.6024
 UF0  HN    H  HNH2  0   0.412    7.9512   0.1731   1.9334
 UF0  HNA   H  HNH2  0   0.400    8.7687   0.3415   0.5386
 UF0  HO1   H  HOH1  0   0.460  -13.0306  -2.5282  -0.1813
 UF0  HA    H  HCH1  0   0.320    7.0488  -1.8206   1.4202
 UF0  HB    H  HCH2  0   0.254    7.5170  -1.0720  -1.4978
 UF0  HBA   H  HCH2  0   0.281    6.9291  -2.6406  -0.9605
 UF0  H1B   H  HCH2  0   0.236    3.2779   2.3387  -0.0974
 UF0  H1BA  H  HCH2  0   0.237    2.7322   1.5925  -1.6062
 UF0  H1D   H  HCH1  0   0.266    1.1089   3.1804   0.5081
 UF0  HN1F  H  HNH1  0   0.398   -1.5976   2.1775  -1.2541
 UF0  H1H   H  HCH2  0   0.250   -3.3288   2.5666   1.0361
 UF0  H1HA  H  HCH2  0   0.261   -3.7863   2.3184  -0.6400
 UF0  H1I   H  HCH2  0   0.255   -3.3088  -0.1359  -0.4016
 UF0  H1IA  H  HCH2  0   0.277   -2.8514   0.1248   1.2742
 UF0  HN1K  H  HNH1  0   0.403   -5.1955  -1.2047  -0.3186
 UF0  H1M   H  HCH2  0   0.258   -7.1958  -1.9793   0.5249
 UF0  H1MA  H  HCH2  0   0.246   -7.1759  -0.7546   1.7861
 UF0  H1N   H  HCH2  0   0.259   -7.7864   0.9895   0.0973
 UF0  H1NA  H  HCH2  0   0.246   -7.8034  -0.2335  -1.1642
 UF0  HN1O  H  HNH1  0   0.402   -9.7907   0.2244   0.9293
 UF0  H1P   H  HCH3  0   0.256    1.5459  -0.9874  -0.4603
 UF0  H1PA  H  HCH3  0   0.242   -0.0416  -0.4111   0.0143
 UF0  H1PB  H  HCH3  0   0.225    0.6268   0.0174  -1.5586
 UF0  H1Q   H  HCH3  0   0.226    2.1704   1.6992   2.1383
 UF0  H1QA  H  HCH3  0   0.246    0.8613   0.5208   2.1389
 UF0  H1QB  H  HCH3  0   0.236    2.4921   0.0114   1.7449
 UF0  HO1S  H  HOH1  0   0.504    6.8485   0.8690   0.2963
 UF0  H1V   H  HCH2  0   0.238  -11.9985  -0.4713  -0.1622
 UF0  H1VA  H  HCH2  0   0.231  -11.5078  -1.4347   1.2247
 UF0  HO1X  H  HOH1  0   0.456    0.5650   2.0164  -1.9732
 UF0  HOXT  H  HOH1  0   0.491    9.6383  -3.9499   0.5819

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     double  1.231  0.020  1.231
 UF0  OXT  C     single  1.321  0.020  1.321
 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  1.424  0.020  1.424
 UF0  CB   HB    single  0.970  0.020  1.090
 UF0  CB   HBA   single  0.970  0.020  1.090
 UF0  C1B  O1A   single  1.427  0.020  1.427
 UF0  O1A  P1R   single  1.602  0.020  1.602
 UF0  C1B  C1C   single  1.536  0.020  1.536
 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  1.553  0.020  1.553
 UF0  O1X  C1D   single  1.410  0.020  1.410
 UF0  C1E  C1D   single  1.533  0.020  1.533
 UF0  C1D  H1D   single  0.970  0.020  1.090
 UF0  N1F  C1E   single  1.338  0.020  1.338
 UF0  C1E  O1G   double  1.224  0.020  1.224
 UF0  C1H  N1F   single  1.444  0.020  1.444
 UF0  N1F  HN1F  single  0.860  0.020  1.020
 UF0  C1H  C1I   single  1.528  0.020  1.528
 UF0  C1H  H1H   single  0.970  0.020  1.090
 UF0  C1H  H1HA  single  0.970  0.020  1.090
 UF0  C1I  C1J   single  1.513  0.020  1.513
 UF0  C1I  H1I   single  0.970  0.020  1.090
 UF0  C1I  H1IA  single  0.970  0.020  1.090
 UF0  N1K  C1J   single  1.343  0.020  1.343
 UF0  C1J  O1L   double  1.225  0.020  1.225
 UF0  N1K  C1M   single  1.444  0.020  1.444
 UF0  N1K  HN1K  single  0.860  0.020  1.020
 UF0  C1M  C1N   single  1.530  0.020  1.530
 UF0  C1M  H1M   single  0.970  0.020  1.090
 UF0  C1M  H1MA  single  0.970  0.020  1.090
 UF0  C1N  N1O   single  1.443  0.020  1.443
 UF0  C1N  H1N   single  0.970  0.020  1.090
 UF0  C1N  H1NA  single  0.970  0.020  1.090
 UF0  N1O  C1U   single  1.344  0.020  1.344
 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  1.611  0.020  1.611
 UF0  O1T  P1R   double  1.480  0.020  1.480
 UF0  P1R  O1S   single  1.568  0.020  1.568
 UF0  O1S  HO1S  single  0.850  0.020  0.980
 UF0  C1V  C1U   single  1.520  0.020  1.520
 UF0  C1U  O1W   double  1.219  0.020  1.219
 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
 UF0  OXT  HOXT  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    111.50  3.000
 UF0  CA    C    O     120.80  1.700
 UF0  OXT   C    O     124.49  3.000
 UF0  HNA   N    HN    106.43  3.000
 UF0  HNA   N    CA    110.52  3.000
 UF0  HN    N    CA    110.69  3.000
 UF0  HO1   O1   C1V   107.66  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    107.41  3.000
 UF0  HBA   CB   O1Y   106.59  3.000
 UF0  HB    CB   O1Y   111.99  3.000
 UF0  HBA   CB   CA    110.40  3.000
 UF0  HB    CB   CA    110.36  3.000
 UF0  O1Y   CB   CA    109.99  3.000
 UF0  P1R   O1A  C1B   119.68  3.000
 UF0  H1BA  C1B  H1B   107.93  3.000
 UF0  H1BA  C1B  C1C   111.34  3.000
 UF0  H1B   C1B  C1C   109.42  3.000
 UF0  H1BA  C1B  O1A   109.29  3.000
 UF0  H1B   C1B  O1A   109.73  3.000
 UF0  C1C   C1B  O1A   109.11  3.000
 UF0  C1Q   C1C  C1P   109.51  3.000
 UF0  C1Q   C1C  C1D   110.80  3.000
 UF0  C1P   C1C  C1D   111.05  3.000
 UF0  C1D   C1C  C1B   105.91  3.000
 UF0  C1Q   C1C  C1B   108.95  3.000
 UF0  C1P   C1C  C1B   110.56  3.000
 UF0  H1D   C1D  O1X   106.19  3.000
 UF0  H1D   C1D  C1E   105.46  3.000
 UF0  O1X   C1D  C1E   111.58  3.000
 UF0  H1D   C1D  C1C   107.54  3.000
 UF0  C1E   C1D  C1C   112.73  3.000
 UF0  O1X   C1D  C1C   112.76  3.000
 UF0  O1G   C1E  N1F   122.96  3.000
 UF0  O1G   C1E  C1D   121.04  3.000
 UF0  N1F   C1E  C1D   116.00  3.000
 UF0  HN1F  N1F  C1H   118.13  3.000
 UF0  HN1F  N1F  C1E   118.92  3.000
 UF0  C1H   N1F  C1E   122.89  3.000
 UF0  H1HA  C1H  H1H   107.32  3.000
 UF0  H1HA  C1H  C1I   110.06  3.000
 UF0  H1H   C1H  C1I   110.04  3.000
 UF0  H1HA  C1H  N1F   107.40  3.000
 UF0  H1H   C1H  N1F   109.48  3.000
 UF0  C1I   C1H  N1F   112.38  3.000
 UF0  H1IA  C1I  H1I   106.98  3.000
 UF0  H1IA  C1I  C1J   107.69  3.000
 UF0  H1I   C1I  C1J   111.47  3.000
 UF0  H1IA  C1I  C1H   109.33  3.000
 UF0  H1I   C1I  C1H   110.00  3.000
 UF0  C1J   C1I  C1H   111.24  3.000
 UF0  O1L   C1J  N1K   122.88  3.000
 UF0  O1L   C1J  C1I   121.62  3.000
 UF0  N1K   C1J  C1I   115.49  3.000
 UF0  HN1K  N1K  C1M   117.82  3.000
 UF0  HN1K  N1K  C1J   118.66  3.000
 UF0  C1M   N1K  C1J   123.37  3.000
 UF0  H1MA  C1M  H1M   107.53  3.000
 UF0  H1MA  C1M  C1N   109.98  3.000
 UF0  H1M   C1M  C1N   109.83  3.000
 UF0  H1MA  C1M  N1K   109.49  3.000
 UF0  H1M   C1M  N1K   107.88  3.000
 UF0  C1N   C1M  N1K   111.99  3.000
 UF0  H1NA  C1N  H1N   107.44  3.000
 UF0  H1NA  C1N  N1O   109.46  3.000
 UF0  H1N   C1N  N1O   107.85  3.000
 UF0  H1NA  C1N  C1M   109.89  3.000
 UF0  H1N   C1N  C1M   109.79  3.000
 UF0  N1O   C1N  C1M   112.28  3.000
 UF0  HN1O  N1O  C1U   118.88  3.000
 UF0  HN1O  N1O  C1N   117.68  3.000
 UF0  C1U   N1O  C1N   123.37  3.000
 UF0  H1PB  C1P  H1PA  107.58  3.000
 UF0  H1PB  C1P  H1P   106.54  3.000
 UF0  H1PA  C1P  H1P   107.15  3.000
 UF0  H1PB  C1P  C1C   113.37  3.000
 UF0  H1PA  C1P  C1C   111.15  3.000
 UF0  H1P   C1P  C1C   110.75  3.000
 UF0  H1QB  C1Q  H1QA  107.38  3.000
 UF0  H1QB  C1Q  H1Q   107.85  3.000
 UF0  H1QA  C1Q  H1Q   107.90  3.000
 UF0  H1QB  C1Q  C1C   110.33  3.000
 UF0  H1QA  C1Q  C1C   111.67  3.000
 UF0  H1Q   C1Q  C1C   111.54  3.000
 UF0  O1Y   P1R  O1T   115.67  3.000
 UF0  O1T   P1R  O1S   114.53  3.000
 UF0  O1Y   P1R  O1S   106.51  3.000
 UF0  O1S   P1R  O1A   108.05  3.000
 UF0  O1T   P1R  O1A   114.24  3.000
 UF0  O1Y   P1R  O1A    96.05  3.000
 UF0  HO1S  O1S  P1R   113.40  3.000
 UF0  O1W   C1U  C1V   122.62  3.000
 UF0  O1W   C1U  N1O   123.62  3.000
 UF0  C1V   C1U  N1O   113.75  3.000
 UF0  H1VA  C1V  H1V   106.34  3.000
 UF0  H1VA  C1V  C1U   108.64  3.000
 UF0  H1V   C1V  C1U   107.77  3.000
 UF0  H1VA  C1V  O1    112.59  3.000
 UF0  H1V   C1V  O1    112.51  3.000
 UF0  C1U   C1V  O1    108.80  3.000
 UF0  HO1X  O1X  C1D   110.42  3.000
 UF0  P1R   O1Y  CB    121.79  3.000
 UF0  HOXT  OXT  C     110.58  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  CONST_10  HOXT  OXT  C    O       0.00   0.0  0
 UF0  Var_01    N1O   C1U  C1V  O1   -175.50  30.0  3
 UF0  Var_02    O1A   P1R  O1Y  CB   -164.86  30.0  3
 UF0  Var_03    C1P   C1C  C1B  O1A   -63.25  30.0  3
 UF0  Var_04    O1Y   P1R  O1A  C1B  -174.13  30.0  3
 UF0  Var_05    C1I   C1H  N1F  C1E   -83.30  30.0  1
 UF0  Var_06    C1J   C1I  C1H  N1F   178.92  30.0  3
 UF0  Var_07    N1K   C1J  C1I  C1H   135.10  30.0  3
 UF0  Var_08    C1N   C1M  N1K  C1J    83.90  30.0  3
 UF0  Var_09    N1O   C1N  C1M  N1K   179.90  30.0  3
 UF0  Var_10    C1U   N1O  C1N  C1M   -84.92  30.0  3
 UF0  Var_11    H1P   C1P  C1C  C1B    57.11  30.0  3
 UF0  Var_12    H1Q   C1Q  C1C  C1B    62.87  30.0  3
 UF0  Var_13    HB    CB   O1Y  P1R   -26.62  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
 UF0  chir_03  P1R  O1Y  O1T  O1S  both

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
 UF0  plan-4  HOXT  0.020

