# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 16:32:23 2016
#
#   Inital geometry file: a 131 line input string
#   Ligand name: O-[(S)-hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}phosphoryl]-L-serine
#   Quantum optimisation: True
#   Method: AM1
#   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)NCCS
#
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
4HH        4HH 'O-[(S)-hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}phosphoryl]-L-serine' L-peptide 54 28 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_4HH
#
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
4HH         O      O   O      0    .      -5.7159    2.6015    1.2614
4HH         C      C   C      0    .      -4.6623    2.4332    1.9428
4HH         CA     C   CH1    0    .      -3.6521    1.3198    1.5148
4HH         N      N   NH2    0    .      -4.2898    0.2037    0.8401
4HH         CB     C   CH2    0    .      -2.5175    2.0092    0.7282
4HH         OG     O   O2     0    .      -1.3710    1.1935    0.7054
4HH         CJ     C   CH2    0    .      -0.4059   -1.6403   -0.8376
4HH         CK     C   CT     0    .      -1.0051   -2.6210    0.1957
4HH         CL1    C   CH3    0    .      -1.1630   -1.9526    1.5516
4HH         CL2    C   CH3    0    .      -2.3758   -3.0740   -0.2839
4HH         CL3    C   C      0    .       1.4038   -3.4714    0.2908
4HH         CM     C   CH1    0    .      -0.0843   -3.8569    0.3275
4HH         OM     O   OH1    0    .      -0.3086   -4.8190   -0.6864
4HH         NN     N   NH1    0    .       1.9627   -2.8907    1.4181
4HH         ON     O   O      0    .       2.0832   -3.7374   -0.7236
4HH         P      P   P      0    .      -0.5840    0.9729   -0.6973
4HH         O1P    O   OP    -1    .       0.8506    0.7734   -0.3497
4HH         O2P    O   O      0    .      -1.0258    1.8902   -1.7604
4HH         O3P    O   O2     0    .      -1.2081   -0.5296   -1.0426
4HH         CO     C   CH2    0    .       3.1867   -2.1332    1.3277
4HH         CP     C   CH2    0    .       3.0057   -0.6378    1.6079
4HH         CQ     C   C      0    .       4.1255    0.1449    0.9472
4HH         CS     C   CH2    0    .       4.7659    1.6293   -0.9024
4HH         CT     C   CH2    0    .       4.5008    3.1238   -0.7381
4HH         NR     N   NH1    0    .       3.8255    0.7840   -0.2317
4HH         OR     O   O      0    .       5.2784    0.1757    1.4442
4HH         SU     S   S2     0    .       5.8043    4.1003   -1.4357
4HH         HA     H   HCH1   0    .      -3.1907    0.9005    2.4562
4HH         H      H   HNH2   0    .      -5.1613    0.5163    0.4466
4HH         H2     H   HNH2   0    .      -3.7102   -0.1210    0.0886
4HH         HB3    H   HCH2   0    .      -2.8280    2.2544   -0.3235
4HH         HB2    H   HCH2   0    .      -2.2596    2.9583    1.2791
4HH         HJ3    H   HCH2   0    .       0.6255   -1.3258   -0.5073
4HH         HJ2    H   HCH2   0    .      -0.3224   -2.2009   -1.8158
4HH        HL13    H   HCH3   0    .      -1.3605   -2.7108    2.3469
4HH        HL12    H   HCH3   0    .      -0.2604   -1.3570    1.8268
4HH        HL11    H   HCH3   0    .      -2.0249   -1.2345    1.5191
4HH        HL21    H   HCH3   0    .      -2.2915   -3.6201   -1.2537
4HH        HL23    H   HCH3   0    .      -2.8468   -3.7497    0.4684
4HH        HL22    H   HCH3   0    .      -3.0224   -2.1739   -0.4333
4HH         HL3    H   HCH1   0    .      -0.3240   -4.4083    1.2806
4HH         HM     H   HOH1   0    .      -0.0160   -4.4262   -1.5210
4HH         HN     H   HNH1   0    .       1.3198   -2.5844    2.1159
4HH         HO2    H   HCH2   0    .       3.9117   -2.5601    2.0783
4HH         HO3    H   HCH2   0    .       3.6293   -2.2753    0.2997
4HH         HP3    H   HCH2   0    .       2.0013   -0.2700    1.2388
4HH         HP2    H   HCH2   0    .       3.0612   -0.4446    2.7097
4HH         HS2    H   HCH2   0    .       4.7319    1.3845   -2.0041
4HH         HS3    H   HCH2   0    .       5.8034    1.3997   -0.5216
4HH         HT3    H   HCH2   0    .       3.5767    3.4239   -1.2936
4HH         HT2    H   HCH2   0    .       4.3588    3.3867    0.3369
4HH         HR     H   HNH1   0    .       2.8607    0.8243   -0.5267
4HH         HU     H   H      0    .       6.8117    3.6790   -0.6927
4HH         OXT    O   OC    -1    .      -4.3749    3.1189    2.9649
#
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
4HH   SU      CT    single        1.772 0.020     1.772
4HH   CB      CA    single        1.543 0.020     1.543
4HH   CB      OG    single        1.407 0.020     1.407
4HH   CL1     CK    single        1.520 0.020     1.520
4HH   CT      CS    single        1.527 0.020     1.527
4HH   CA      N     single        1.452 0.020     1.452
4HH   CA      C     single        1.563 0.020     1.563
4HH   O2P     P     deloc         1.472 0.020     1.472
4HH   O       C     deloc         1.266 0.020     1.266
4HH   CS      NR    single        1.431 0.020     1.431
4HH   O3P     P     single        1.663 0.020     1.663
4HH   O3P     CJ    single        1.385 0.020     1.385
4HH   OG      P     single        1.624 0.020     1.624
4HH   P       O1P   deloc         1.490 0.020     1.490
4HH   CK      CL2   single        1.521 0.020     1.521
4HH   CK      CJ    single        1.545 0.020     1.545
4HH   CK      CM    single        1.547 0.020     1.547
4HH   CP      CQ    single        1.518 0.020     1.518
4HH   CP      CO    single        1.532 0.020     1.532
4HH   NN      CL3   single        1.386 0.020     1.386
4HH   NN      CO    single        1.442 0.020     1.442
4HH   NR      CQ    single        1.374 0.020     1.374
4HH   CL3     CM    single        1.538 0.020     1.538
4HH   CL3     ON    double        1.250 0.020     1.250
4HH   CQ      OR    double        1.256 0.020     1.256
4HH   CM      OM    single        1.416 0.020     1.416
4HH   CA      HA    single        0.970 0.020     1.090
4HH   N       H     single        0.860 0.020     1.020
4HH   N       H2    single        0.890 0.020     1.040
4HH   CB      HB3   single        0.970 0.020     1.090
4HH   CB      HB2   single        0.970 0.020     1.090
4HH   CJ      HJ3   single        0.970 0.020     1.090
4HH   CJ      HJ2   single        0.970 0.020     1.090
4HH   CL1    HL13   single        0.970 0.020     1.090
4HH   CL1    HL12   single        0.970 0.020     1.090
4HH   CL1    HL11   single        0.970 0.020     1.090
4HH   CL2    HL21   single        0.970 0.020     1.090
4HH   CL2    HL23   single        0.970 0.020     1.090
4HH   CL2    HL22   single        0.970 0.020     1.090
4HH   CM      HL3   single        0.970 0.020     1.090
4HH   OM      HM    single        0.850 0.020     0.980
4HH   NN      HN    single        0.890 0.020     1.040
4HH   CO      HO2   single        0.970 0.020     1.090
4HH   CO      HO3   single        0.970 0.020     1.090
4HH   CP      HP3   single        0.970 0.020     1.090
4HH   CP      HP2   single        0.970 0.020     1.090
4HH   CS      HS2   single        0.970 0.020     1.090
4HH   CS      HS3   single        0.970 0.020     1.090
4HH   CT      HT3   single        0.970 0.020     1.090
4HH   CT      HT2   single        0.970 0.020     1.090
4HH   NR      HR    single        0.860 0.020     1.020
4HH   SU      HU    single        1.200 0.020     1.300
4HH   C       OXT   deloc         1.264 0.020     1.264
#
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
4HH   OXT     C       CA          117.45 3.000
4HH   OXT     C       O           123.53 3.000
4HH   CA      C       O           119.02 3.000
4HH   HA      CA      CB          106.88 3.000
4HH   HA      CA      N           106.35 3.000
4HH   CB      CA      N           115.44 3.000
4HH   HA      CA      C           107.47 3.000
4HH   N       CA      C           113.02 3.000
4HH   CB      CA      C           107.25 3.000
4HH   H2      N       H           107.94 3.000
4HH   H2      N       CA          110.07 3.000
4HH   H       N       CA          108.87 3.000
4HH   HB2     CB      HB3         109.69 3.000
4HH   HB2     CB      OG          108.03 3.000
4HH   HB3     CB      OG          109.66 3.000
4HH   HB2     CB      CA          107.17 3.000
4HH   HB3     CB      CA          111.80 3.000
4HH   OG      CB      CA          110.39 3.000
4HH   P       OG      CB          119.19 3.000
4HH   HJ2     CJ      HJ3         108.92 3.000
4HH   HJ2     CJ      O3P         108.20 3.000
4HH   HJ3     CJ      O3P         110.44 3.000
4HH   HJ2     CJ      CK          107.01 3.000
4HH   HJ3     CJ      CK          109.62 3.000
4HH   O3P     CJ      CK          112.53 3.000
4HH   CM      CK      CL2         108.98 3.000
4HH   CM      CK      CL1         109.71 3.000
4HH   CL2     CK      CL1         108.58 3.000
4HH   CM      CK      CJ          109.46 3.000
4HH   CL2     CK      CJ          109.12 3.000
4HH   CL1     CK      CJ          110.96 3.000
4HH  HL11     CL1    HL12         106.66 3.000
4HH  HL11     CL1    HL13         108.62 3.000
4HH  HL12     CL1    HL13         109.27 3.000
4HH  HL11     CL1     CK          109.59 3.000
4HH  HL12     CL1     CK          111.76 3.000
4HH  HL13     CL1     CK          110.81 3.000
4HH  HL22     CL2    HL23         109.48 3.000
4HH  HL22     CL2    HL21         108.75 3.000
4HH  HL23     CL2    HL21         108.75 3.000
4HH  HL22     CL2     CK          108.87 3.000
4HH  HL23     CL2     CK          110.38 3.000
4HH  HL21     CL2     CK          110.58 3.000
4HH   ON      CL3     NN          122.03 3.000
4HH   ON      CL3     CM          119.48 3.000
4HH   NN      CL3     CM          118.42 3.000
4HH   HL3     CM      OM          103.86 3.000
4HH   HL3     CM      CL3         110.40 3.000
4HH   OM      CM      CL3         107.86 3.000
4HH   HL3     CM      CK          109.66 3.000
4HH   OM      CM      CK          112.82 3.000
4HH   CL3     CM      CK          111.95 3.000
4HH   HM      OM      CM          107.09 3.000
4HH   HN      NN      CO          115.45 3.000
4HH   HN      NN      CL3         115.97 3.000
4HH   CO      NN      CL3         120.75 3.000
4HH   O3P     P       O2P         107.48 3.000
4HH   O3P     P       O1P         106.79 3.000
4HH   O2P     P       O1P         122.75 3.000
4HH   O1P     P       OG          106.46 3.000
4HH   O3P     P       OG           96.91 3.000
4HH   O2P     P       OG          113.19 3.000
4HH   P       O3P     CJ          118.44 3.000
4HH   HO3     CO      HO2         107.86 3.000
4HH   HO3     CO      CP          109.63 3.000
4HH   HO2     CO      CP          108.89 3.000
4HH   HO3     CO      NN          108.90 3.000
4HH   HO2     CO      NN          107.76 3.000
4HH   CP      CO      NN          113.64 3.000
4HH   HP2     CP      HP3         107.98 3.000
4HH   HP2     CP      CQ          107.62 3.000
4HH   HP3     CP      CQ          110.20 3.000
4HH   HP2     CP      CO          110.03 3.000
4HH   HP3     CP      CO          111.25 3.000
4HH   CQ      CP      CO          109.67 3.000
4HH   OR      CQ      NR          121.90 3.000
4HH   OR      CQ      CP          121.18 3.000
4HH   NR      CQ      CP          116.89 3.000
4HH   HS3     CS      HS2         108.22 3.000
4HH   HS3     CS      NR          109.01 3.000
4HH   HS2     CS      NR          108.03 3.000
4HH   HS3     CS      CT          108.81 3.000
4HH   HS2     CS      CT          108.18 3.000
4HH   NR      CS      CT          114.43 3.000
4HH   HT2     CT      HT3         108.05 3.000
4HH   HT2     CT      SU          110.06 3.000
4HH   HT3     CT      SU          105.32 3.000
4HH   HT2     CT      CS          110.88 3.000
4HH   HT3     CT      CS          110.64 3.000
4HH   SU      CT      CS          111.68 3.000
4HH   HR      NR      CS          117.86 3.000
4HH   HR      NR      CQ          118.55 3.000
4HH   CS      NR      CQ          122.23 3.000
4HH   HU      SU      CT           99.43 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
4HH CONST_01       CO      NN      CL3     CM         -160.19   0.0 0
4HH CONST_02       CO      NN      CL3     ON           22.80   0.0 0
4HH CONST_03       CS      NR      CQ      CP          175.54   0.0 0
4HH CONST_04       OR      CQ      NR      CS           -6.13   0.0 0
4HH CONST_05       HN      NN      CL3     CM          -12.40   0.0 0
4HH CONST_06       HR      NR      CQ      CP            9.19   0.0 0
4HH Var_01         O2P     P       OG      CB           11.59  30.0 3
4HH Var_02         O3P     CJ      CK      CL1         -61.03  30.0 3
4HH Var_03         CP      CO      NN      CL3         112.80  30.0 3
4HH Var_04         CQ      CP      CO      NN         -156.22  30.0 1
4HH Var_05         NR      CQ      CP      CO          101.72  30.0 3
4HH Var_06         CT      CS      NR      CQ         -103.54  30.0 2
4HH Var_07         SU      CT      CS      NR          173.45  30.0 1
4HH Var_08        HL13     CL1     CK      CJ         -166.49  30.0 3
4HH Var_09        HL21     CL2     CK      CJ           62.02  30.0 3
4HH Var_10         HB3     CB      OG      P            10.17  30.0 1
#
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
4HH chir_01   CA      CB      N       C     positiv
4HH chir_02   CM      CK      CL3     OM    positiv
#
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
4HH plan-1    CL3 0.020
4HH plan-1     CM 0.020
4HH plan-1     NN 0.020
4HH plan-1     ON 0.020
4HH plan-1     CO 0.020
4HH plan-1     HN 0.020
4HH plan-2     CP 0.020
4HH plan-2     CQ 0.020
4HH plan-2     CS 0.020
4HH plan-2     NR 0.020
4HH plan-2     OR 0.020
4HH plan-2     HR 0.020
4HH plan-3      O 0.020
4HH plan-3      C 0.020
4HH plan-3     CA 0.020
4HH plan-3    OXT 0.020
