# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug 17 12:02:58 2020
#
#   Inital geometry file: a 114 line input string
#   Ligand name: adenosine 5'-(tetrahydrogen triphosphate)
#   CSD Mogul values: True
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
#
# Restraints Editor Exclusively Ligands (REEL)
#   - a module of PHENIX
#   - file written: Mon Aug 17 12:03:39 2020
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
ATP ATP 'adenosine 5'-(tetrahydrogen triphosphate)' ligand 43 31 . 
2020-08-17 2020-08-17
;
CIF prepared directly in eLBOW
;
#
data_comp_ATP
#
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
ATP         PG     P   P     0     .          1.2000   -0.2260   -6.8500
ATP         O1G    O   O     0     .          1.7400    1.1400   -6.6720
ATP         O2G    O   OP    -1    .          2.1230   -1.0360   -7.8910
ATP         O3G    O   OP    -1    .         -0.3020   -0.1390   -7.4210
ATP         PB     P   P     0     .          0.2550   -0.1300   -4.4460
ATP         O1B    O   O     0     .          0.8100    1.2340   -4.3040
ATP         O2B    O   OP    -1    .         -1.2310   -0.0440   -5.0570
ATP         O3B    O   O2    0     .          1.1920   -0.9900   -5.4330
ATP         PA     P   P     0     .         -0.7450    0.0680   -2.0710
ATP         O1A    O   O     0     .         -2.0970    0.1430   -2.6690
ATP         O2A    O   OP    -1    .         -0.1250    1.5490   -1.9570
ATP         O3A    O   O2    0     .          0.2030   -0.8400   -3.0020
ATP         O5'    O   O2    0     .         -0.8440   -0.5870   -0.6040
ATP         C5'    C   CH2   0     .         -1.6940    0.2600    0.1700
ATP         C4'    C   CH1   0     .         -1.8310   -0.3090    1.5840
ATP         O4'    O   O2    0     .         -0.5420   -0.3550    2.2340
ATP         C3'    C   CH1   0     .         -2.6830    0.6300    2.4650
ATP         O3'    O   OH1   0     .         -4.0330    0.1650    2.5340
ATP         C2'    C   CH1   0     .         -2.0110    0.5550    3.8560
ATP         O2'    O   OH1   0     .         -2.9260    0.0430    4.8270
ATP         C1'    C   CH1   0     .         -0.8300   -0.4180    3.6470
ATP         N9     N   NR5   0     .          0.3320    0.0150    4.4250
ATP         C8     C   CR15  0     .          1.3020    0.8790    4.0120
ATP         N7     N   N     0     .          2.1840    1.0420    4.9550
ATP         C5     C   CR56  0     .          1.8330    0.3000    6.0330
ATP         C6     C   CR6   0     .          2.3910    0.0770    7.3030
ATP         N6     N   NH2   0     .          3.5640    0.7060    7.6810
ATP         N1     N   N     0     .          1.7630   -0.7470    8.1350
ATP         C2     C   CR16  0     .          0.6440   -1.3520    7.7830
ATP         N3     N   N     0     .          0.0880   -1.1780    6.6020
ATP         C4     C   CR56  0     .          0.6440   -0.3710    5.7040
ATP        H5'1    H   HCH2  0     .         -2.6780    0.3120   -0.2960
ATP        H5'2    H   HCH2  0     .         -1.2630    1.2590    0.2210
ATP         H4'    H   HCH1  0     .         -2.2750   -1.3040    1.5500
ATP         H3'    H   HCH1  0     .         -2.6510    1.6490    2.0780
ATP        HO3'    H   HOH1  0     .         -4.5150    0.7880    3.0940
ATP         H2'    H   HCH1  0     .         -1.6460    1.5370    4.1570
ATP        HO2'    H   HOH1  0     .         -3.6670    0.6620    4.8670
ATP         H1'    H   HCH1  0     .         -1.1190   -1.4300    3.9310
ATP         H8     H   HCR5  0     .          1.3340    1.3570    3.0440
ATP        HN61    H   HNH2  0     .          3.9380    0.5480    8.5620
ATP        HN62    H   HNH2  0     .          4.0150    1.3030    7.0640
ATP         H2     H   HCR6  0     .          0.1660   -2.0140    8.4900
#
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
ATP   PG      O1G   deloc         1.491 0.02   1.491
ATP   PG      O2G   deloc         1.533 0.032   1.533
ATP   PG      O3G   deloc         1.533 0.028   1.533
ATP   PG      O3B   single        1.600 0.028   1.6
ATP   PB      O1B   deloc         1.477 0.022   1.477
ATP   PB      O2B   deloc         1.529 0.022   1.529
ATP   PB      O3B   single        1.592 0.03   1.592
ATP   PB      O3A   single        1.592 0.011   1.592
ATP   PA      O1A   deloc         1.477 0.011   1.477
ATP   PA      O2A   deloc         1.529 0.022   1.529
ATP   PA      O3A   single        1.592 0.03   1.592
ATP   PA      O5'   single        1.579 0.011   1.579
ATP   O5'     C5'   single        1.443 0.01   1.443
ATP   C5'     C4'   single        1.508 0.015   1.508
ATP   C5'    H5'1   single        0.970 0.011   1.09
ATP   C5'    H5'2   single        0.970 0.011   1.09
ATP   C4'     O4'   single        1.444 0.011   1.444
ATP   C4'     C3'   single        1.526 0.011   1.526
ATP   C4'     H4'   single        0.970 0.013   1.09
ATP   O4'     C1'   single        1.416 0.013   1.416
ATP   C3'     O3'   single        1.423 0.011   1.423
ATP   C3'     C2'   single        1.531 0.012   1.531
ATP   C3'     H3'   single        0.970 0.013   1.09
ATP   O3'    HO3'   single        0.850 0.013   0.98
ATP   C2'     O2'   single        1.423 0.013   1.423
ATP   C2'     C1'   single        1.531 0.012   1.531
ATP   C2'     H2'   single        0.970 0.014   1.09
ATP   O2'    HO2'   single        0.850 0.014   0.98
ATP   C1'     N9    single        1.459 0.014   1.459
ATP   C1'     H1'   single        0.970 0.012   1.09
ATP   N9      C8    aromatic      1.370 0.012   1.37
ATP   N9      C4    aromatic      1.374 0.01   1.374
ATP   C8      N7    aromatic      1.310 0.01   1.31
ATP   C8      H8    single        0.930 0.01   1.08
ATP   N7      C5    aromatic      1.387 0.01   1.387
ATP   C5      C6    aromatic      1.409 0.01   1.409
ATP   C5      C4    aromatic      1.388 0.01   1.388
ATP   C6      N6    single        1.337 0.011   1.337
ATP   C6      N1    aromatic      1.350 0.014   1.35
ATP   N6     HN61   single        0.860 0.01   1.02
ATP   N6     HN62   single        0.860 0.01   1.02
ATP   N1      C2    aromatic      1.334 0.01   1.334
ATP   C2      N3    aromatic      1.334 0.011   1.334
ATP   C2      H2    single        0.930 0.011   1.08
ATP   N3      C4    aromatic      1.338 0.011   1.338
#
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
ATP   O3B     PG      O3G         104.48 1.135
ATP   O3B     PG      O2G         104.48 1.135
ATP   O3G     PG      O2G         108.70 2.785
ATP   O3B     PG      O1G         110.47 1.644
ATP   O3G     PG      O1G         113.32 2.534
ATP   O2G     PG      O1G         113.32 2.534
ATP   O3A     PB      O3B         101.57 1.536
ATP   O3A     PB      O2B         106.94 1.88
ATP   O3B     PB      O2B         106.94 1.88
ATP   O3A     PB      O1B         111.24 2.719
ATP   O3B     PB      O1B         111.24 2.719
ATP   O2B     PB      O1B         114.42 3.527
ATP   PB      O3B     PG          139.87 1.0
ATP   O5'     PA      O3A         102.67 2.38
ATP   O5'     PA      O2A         108.07 2.651
ATP   O3A     PA      O2A         106.94 1.88
ATP   O5'     PA      O1A         110.65 3.49
ATP   O3A     PA      O1A         111.24 2.719
ATP   O2A     PA      O1A         114.42 3.527
ATP   PA      O3A     PB          136.83 1.0
ATP   C5'     O5'     PA          121.27 1.0
ATP  H5'2     C5'    H5'1         109.48 3.0
ATP  H5'2     C5'     C4'         109.46 3.0
ATP  H5'1     C5'     C4'         109.39 3.0
ATP  H5'2     C5'     O5'         109.50 3.0
ATP  H5'1     C5'     O5'         109.51 3.0
ATP   C4'     C5'     O5'         108.83 2.328
ATP   H4'     C4'     C3'         127.39 3.0
ATP   H4'     C4'     O4'         127.39 3.0
ATP   C3'     C4'     O4'         105.22 1.298
ATP   H4'     C4'     C5'         127.39 3.0
ATP   C3'     C4'     C5'         115.19 1.76
ATP   O4'     C4'     C5'         109.53 1.437
ATP   C1'     O4'     C4'         109.40 1.607
ATP   H3'     C3'     C2'         124.08 3.0
ATP   H3'     C3'     O3'         124.08 3.0
ATP   C2'     C3'     O3'         111.83 2.669
ATP   H3'     C3'     C4'         124.08 3.0
ATP   C2'     C3'     C4'         102.49 1.0
ATP   O3'     C3'     C4'         111.06 2.498
ATP  HO3'     O3'     C3'         106.81 3.0
ATP   H2'     C2'     C1'         124.71 3.0
ATP   H2'     C2'     O2'         124.71 3.0
ATP   C1'     C2'     O2'         110.58 2.794
ATP   H2'     C2'     C3'         124.71 3.0
ATP   C1'     C2'     C3'         101.56 1.191
ATP   O2'     C2'     C3'         111.83 2.669
ATP  HO2'     O2'     C2'         106.83 3.0
ATP   H1'     C1'     N9          122.96 3.0
ATP   H1'     C1'     C2'         122.96 3.0
ATP   N9      C1'     C2'         114.08 1.531
ATP   H1'     C1'     O4'         122.96 3.0
ATP   N9      C1'     O4'         108.36 1.26
ATP   C2'     C1'     O4'         106.53 1.175
ATP   C4      N9      C8          105.72 1.0
ATP   C4      N9      C1'         126.88 1.798
ATP   C8      N9      C1'         126.78 1.942
ATP   H8      C8      N7          122.96 3.0
ATP   H8      C8      N9          122.96 3.0
ATP   N7      C8      N9          114.08 1.0
ATP   C5      N7      C8          103.68 1.0
ATP   C4      C5      C6          116.99 1.0
ATP   C4      C5      N7          110.69 1.0
ATP   C6      C5      N7          132.07 1.184
ATP   N1      C6      N6          118.11 1.227
ATP   N1      C6      C5          117.60 1.0
ATP   N6      C6      C5          123.59 1.076
ATP  HN62     N6     HN61         119.92 3.0
ATP  HN62     N6      C6          120.02 3.0
ATP  HN61     N6      C6          120.06 3.0
ATP   C2      N1      C6          118.58 1.047
ATP   H2      C2      N3          115.66 3.0
ATP   H2      C2      N1          115.66 3.0
ATP   N3      C2      N1          128.69 1.0
ATP   C4      N3      C2          112.03 2.344
ATP   N3      C4      C5          126.80 1.0
ATP   N3      C4      N9          127.04 1.148
ATP   C5      C4      N9          105.76 1.0
#
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
ATP CONST_01   C5      N7      C8      N9            0.00   0.0 0
ATP CONST_02   N7      C5      C4      N9            0.00   0.0 0
ATP CONST_03   C6      C5      C4      N9          180.00   0.0 0
ATP CONST_04   C2      N3      C4      N9          180.00   0.0 0
ATP CONST_05   C5      C4      N9      C8            0.00   0.0 0
ATP CONST_06   N3      C4      N9      C8          180.00   0.0 0
ATP CONST_07   C6      C5      N7      C8          180.00   0.0 0
ATP CONST_08   C4      C5      N7      C8            0.00   0.0 0
ATP CONST_09   C4      N9      C8      N7            0.00   0.0 0
ATP CONST_10   N1      C6      C5      N7          180.00   0.0 0
ATP CONST_11   N3      C4      C5      N7          180.00   0.0 0
ATP CONST_12   C2      N1      C6      C5            0.00   0.0 0
ATP CONST_13   C2      N3      C4      C5            0.00   0.0 0
ATP CONST_14   N3      C4      C5      C6            0.00   0.0 0
ATP CONST_15   N3      C2      N1      C6            0.00   0.0 0
ATP CONST_16   C4      C5      C6      N1            0.00   0.0 0
ATP CONST_17   C4      N3      C2      N1            0.00   0.0 0
ATP CONST_18   N7      C8      N9      C1'         180.00   0.0 0
ATP CONST_19   C5      C4      N9      C1'         180.00   0.0 0
ATP CONST_20   N3      C4      N9      C1'           0.00   0.0 0
ATP CONST_21   N6      C6      C5      N7            0.00   0.0 0
ATP CONST_22   C4      C5      C6      N6          180.00   0.0 0
ATP CONST_23   C2      N1      C6      N6          180.00   0.0 0
ATP CONST_24   H8      C8      N9      C1'           0.00   0.0 0
ATP CONST_25   H2      C2      N1      C6          180.00   0.0 0
ATP CONST_26  HN61     N6      C6      C5          180.00   0.0 0
ATP CONST_27  HN62     N6      C6      C5            0.00   0.0 0
ATP   Var_01   C4'     C5'     O5'     PA         -180.00  30.0 3
ATP   Var_02   O1B     PB      O3B     PG          -60.01  30.0 2
ATP   Var_03   O1A     PA      O3A     PB           59.99  30.0 2
#
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
ATP plan-1    C1' 0.020
ATP plan-1    N9  0.020
ATP plan-1    C8  0.020
ATP plan-1    N7  0.020
ATP plan-1    C5  0.020
ATP plan-1    C6  0.020
ATP plan-1    N6  0.020
ATP plan-1    N1  0.020
ATP plan-1    C2  0.020
ATP plan-1    N3  0.020
ATP plan-1    C4  0.020
ATP plan-1    H8  0.020
ATP plan-1    H2  0.020
ATP plan-2    C6  0.020
ATP plan-2    N6  0.020
ATP plan-2   HN61 0.020
ATP plan-2   HN62 0.020
#
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
ATP chir_03   C4'     C5'     O4'     C3'   negativ
ATP chir_04   C3'     O3'     C4'     C2'   positiv
ATP chir_05   C2'     O2'     C3'     C1'   positiv
ATP chir_06   C1'     O4'     N9      C2'   negativ
#
