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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
P89 P89 '1-{[(1E)-(3-HYDROXY-2-METHYL-5-{[(TR' non-polymer 61 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P89
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
P89 OAC O O 0.000 0.000 0.000 0.000
P89 CAL C C 0.000 -0.207 -0.472 1.092
P89 CAK C CH2 0.000 0.659 -1.594 1.605
P89 HAK1 H H 0.000 0.038 -2.471 1.803
P89 HAK2 H H 0.000 1.150 -1.282 2.529
P89 CAJ C CH2 0.000 1.716 -1.942 0.556
P89 HAJ1 H H 0.000 2.335 -1.064 0.358
P89 HAJ2 H H 0.000 1.223 -2.254 -0.367
P89 CAI C CH2 0.000 2.595 -3.081 1.076
P89 HAI1 H H 0.000 1.975 -3.958 1.274
P89 HAI2 H H 0.000 3.087 -2.768 2.000
P89 CAH C CH2 0.000 3.653 -3.429 0.027
P89 HAH1 H H 0.000 4.272 -2.551 -0.170
P89 HAH2 H H 0.000 3.160 -3.740 -0.896
P89 CAG C CH2 0.000 4.532 -4.569 0.547
P89 HAG1 H H 0.000 3.911 -5.445 0.745
P89 HAG2 H H 0.000 5.023 -4.256 1.471
P89 CAF C CH2 0.000 5.589 -4.917 -0.502
P89 HAF1 H H 0.000 6.208 -4.039 -0.699
P89 HAF2 H H 0.000 5.096 -5.229 -1.425
P89 CAE C CH2 0.000 6.469 -6.055 0.019
P89 HAE1 H H 0.000 5.848 -6.932 0.217
P89 HAE2 H H 0.000 6.960 -5.742 0.942
P89 CAD C CH2 0.000 7.526 -6.404 -1.031
P89 HAD1 H H 0.000 8.144 -5.527 -1.229
P89 HAD2 H H 0.000 7.032 -6.716 -1.953
P89 CAA C CH3 0.000 8.405 -7.543 -0.510
P89 HAA3 H H 0.000 7.806 -8.397 -0.317
P89 HAA2 H H 0.000 9.139 -7.787 -1.235
P89 HAA1 H H 0.000 8.885 -7.242 0.386
P89 CA C CH2 0.000 -1.332 0.061 1.942
P89 HA1C H H 0.000 -0.928 0.446 2.880
P89 HA2C H H 0.000 -2.039 -0.744 2.154
P89 N4A N N 0.000 -2.018 1.139 1.225
P89 C4A C C1 0.000 -3.249 0.992 0.861
P89 H4A H H 0.000 -3.771 0.077 1.085
P89 C4 C CR6 0.000 -3.941 2.077 0.138
P89 C5 C CR6 0.000 -5.271 1.937 -0.270
P89 C5A C CH2 0.000 -6.031 0.669 0.020
P89 H5A1 H H 0.000 -6.071 0.509 1.099
P89 H5A2 H H 0.000 -5.523 -0.174 -0.453
P89 OP4 O O2 0.000 -7.358 0.778 -0.498
P89 P P P1 0.000 -8.331 -0.615 -0.230
P89 HP5 H H 0.000 -7.862 -1.844 -0.798
P89 OP1 O OH1 0.000 -8.133 -0.426 1.469
P89 HP1 H H 0.000 -8.764 0.107 1.943
P89 OP3 O OH1 0.000 -9.647 0.151 -1.032
P89 HP3 H H 0.000 -10.468 -0.325 -1.113
P89 OP2 O OH1 0.000 -7.214 -1.567 -1.126
P89 HP2 H H 0.000 -7.346 -1.657 -2.065
P89 C6 C CR16 0.000 -5.881 2.980 -0.939
P89 H6 H H 0.000 -6.913 2.881 -1.250
P89 N1 N NRD6 0.000 -5.226 4.094 -1.204
P89 C2 C CR6 0.000 -3.970 4.271 -0.845
P89 C2A C CH3 0.000 -3.277 5.567 -1.178
P89 H2A3 H H 0.000 -3.987 6.352 -1.200
P89 H2A2 H H 0.000 -2.544 5.775 -0.442
P89 H2A1 H H 0.000 -2.811 5.485 -2.125
P89 C3 C CR6 0.000 -3.279 3.279 -0.163
P89 O3 O OH1 0.000 -1.986 3.467 0.205
P89 H3 H H 0.000 -1.403 3.160 -0.502
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
P89 OAC n/a CAL START
P89 CAL OAC CA .
P89 CAK CAL CAJ .
P89 HAK1 CAK . .
P89 HAK2 CAK . .
P89 CAJ CAK CAI .
P89 HAJ1 CAJ . .
P89 HAJ2 CAJ . .
P89 CAI CAJ CAH .
P89 HAI1 CAI . .
P89 HAI2 CAI . .
P89 CAH CAI CAG .
P89 HAH1 CAH . .
P89 HAH2 CAH . .
P89 CAG CAH CAF .
P89 HAG1 CAG . .
P89 HAG2 CAG . .
P89 CAF CAG CAE .
P89 HAF1 CAF . .
P89 HAF2 CAF . .
P89 CAE CAF CAD .
P89 HAE1 CAE . .
P89 HAE2 CAE . .
P89 CAD CAE CAA .
P89 HAD1 CAD . .
P89 HAD2 CAD . .
P89 CAA CAD HAA1 .
P89 HAA3 CAA . .
P89 HAA2 CAA . .
P89 HAA1 CAA . .
P89 CA CAL N4A .
P89 HA1C CA . .
P89 HA2C CA . .
P89 N4A CA C4A .
P89 C4A N4A C4 .
P89 H4A C4A . .
P89 C4 C4A C5 .
P89 C5 C4 C6 .
P89 C5A C5 OP4 .
P89 H5A1 C5A . .
P89 H5A2 C5A . .
P89 OP4 C5A P .
P89 P OP4 OP2 .
P89 HP5 P . .
P89 OP1 P HP1 .
P89 HP1 OP1 . .
P89 OP3 P HP3 .
P89 HP3 OP3 . .
P89 OP2 P HP2 .
P89 HP2 OP2 . .
P89 C6 C5 N1 .
P89 H6 C6 . .
P89 N1 C6 C2 .
P89 C2 N1 C3 .
P89 C2A C2 H2A1 .
P89 H2A3 C2A . .
P89 H2A2 C2A . .
P89 H2A1 C2A . .
P89 C3 C2 O3 .
P89 O3 C3 H3 .
P89 H3 O3 . END
P89 C4 C3 . ADD
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
P89 CAA CAD single 1.513 0.020
P89 CAD CAE single 1.524 0.020
P89 CAE CAF single 1.524 0.020
P89 CAF CAG single 1.524 0.020
P89 CAG CAH single 1.524 0.020
P89 CAH CAI single 1.524 0.020
P89 CAI CAJ single 1.524 0.020
P89 CAJ CAK single 1.524 0.020
P89 CAK CAL single 1.510 0.020
P89 CAL OAC double 1.220 0.020
P89 CA CAL single 1.510 0.020
P89 N4A CA single 1.455 0.020
P89 C4A N4A double 1.260 0.020
P89 C4 C4A single 1.480 0.020
P89 C4 C3 single 1.487 0.020
P89 C5 C4 double 1.487 0.020
P89 O3 C3 single 1.362 0.020
P89 C3 C2 double 1.487 0.020
P89 C2A C2 single 1.506 0.020
P89 C2 N1 single 1.350 0.020
P89 N1 C6 double 1.337 0.020
P89 C6 C5 single 1.390 0.020
P89 C5A C5 single 1.511 0.020
P89 OP4 C5A single 1.426 0.020
P89 P OP4 single 1.735 0.020
P89 OP2 P single 1.835 0.020
P89 OP3 P single 1.835 0.020
P89 OP1 P single 1.835 0.020
P89 HAA1 CAA single 1.059 0.020
P89 HAA2 CAA single 1.059 0.020
P89 HAA3 CAA single 1.059 0.020
P89 HAD1 CAD single 1.092 0.020
P89 HAD2 CAD single 1.092 0.020
P89 HAE1 CAE single 1.092 0.020
P89 HAE2 CAE single 1.092 0.020
P89 HAF1 CAF single 1.092 0.020
P89 HAF2 CAF single 1.092 0.020
P89 HAG1 CAG single 1.092 0.020
P89 HAG2 CAG single 1.092 0.020
P89 HAH1 CAH single 1.092 0.020
P89 HAH2 CAH single 1.092 0.020
P89 HAI1 CAI single 1.092 0.020
P89 HAI2 CAI single 1.092 0.020
P89 HAJ1 CAJ single 1.092 0.020
P89 HAJ2 CAJ single 1.092 0.020
P89 HAK1 CAK single 1.092 0.020
P89 HAK2 CAK single 1.092 0.020
P89 HA1C CA single 1.092 0.020
P89 HA2C CA single 1.092 0.020
P89 H4A C4A single 1.077 0.020
P89 H3 O3 single 0.967 0.020
P89 H2A1 C2A single 1.059 0.020
P89 H2A2 C2A single 1.059 0.020
P89 H2A3 C2A single 1.059 0.020
P89 H6 C6 single 1.083 0.020
P89 H5A1 C5A single 1.092 0.020
P89 H5A2 C5A single 1.092 0.020
P89 HP2 OP2 single 0.967 0.020
P89 HP3 OP3 single 0.967 0.020
P89 HP1 OP1 single 0.967 0.020
P89 HP5 P single 1.434 0.020
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
P89 OAC CAL CAK 120.500 3.000
P89 OAC CAL CA 120.500 3.000
P89 CAK CAL CA 120.000 3.000
P89 CAL CAK HAK1 109.470 3.000
P89 CAL CAK HAK2 109.470 3.000
P89 CAL CAK CAJ 109.470 3.000
P89 HAK1 CAK HAK2 107.900 3.000
P89 HAK1 CAK CAJ 109.470 3.000
P89 HAK2 CAK CAJ 109.470 3.000
P89 CAK CAJ HAJ1 109.470 3.000
P89 CAK CAJ HAJ2 109.470 3.000
P89 CAK CAJ CAI 111.000 3.000
P89 HAJ1 CAJ HAJ2 107.900 3.000
P89 HAJ1 CAJ CAI 109.470 3.000
P89 HAJ2 CAJ CAI 109.470 3.000
P89 CAJ CAI HAI1 109.470 3.000
P89 CAJ CAI HAI2 109.470 3.000
P89 CAJ CAI CAH 111.000 3.000
P89 HAI1 CAI HAI2 107.900 3.000
P89 HAI1 CAI CAH 109.470 3.000
P89 HAI2 CAI CAH 109.470 3.000
P89 CAI CAH HAH1 109.470 3.000
P89 CAI CAH HAH2 109.470 3.000
P89 CAI CAH CAG 111.000 3.000
P89 HAH1 CAH HAH2 107.900 3.000
P89 HAH1 CAH CAG 109.470 3.000
P89 HAH2 CAH CAG 109.470 3.000
P89 CAH CAG HAG1 109.470 3.000
P89 CAH CAG HAG2 109.470 3.000
P89 CAH CAG CAF 111.000 3.000
P89 HAG1 CAG HAG2 107.900 3.000
P89 HAG1 CAG CAF 109.470 3.000
P89 HAG2 CAG CAF 109.470 3.000
P89 CAG CAF HAF1 109.470 3.000
P89 CAG CAF HAF2 109.470 3.000
P89 CAG CAF CAE 111.000 3.000
P89 HAF1 CAF HAF2 107.900 3.000
P89 HAF1 CAF CAE 109.470 3.000
P89 HAF2 CAF CAE 109.470 3.000
P89 CAF CAE HAE1 109.470 3.000
P89 CAF CAE HAE2 109.470 3.000
P89 CAF CAE CAD 111.000 3.000
P89 HAE1 CAE HAE2 107.900 3.000
P89 HAE1 CAE CAD 109.470 3.000
P89 HAE2 CAE CAD 109.470 3.000
P89 CAE CAD HAD1 109.470 3.000
P89 CAE CAD HAD2 109.470 3.000
P89 CAE CAD CAA 111.000 3.000
P89 HAD1 CAD HAD2 107.900 3.000
P89 HAD1 CAD CAA 109.470 3.000
P89 HAD2 CAD CAA 109.470 3.000
P89 CAD CAA HAA3 109.470 3.000
P89 CAD CAA HAA2 109.470 3.000
P89 CAD CAA HAA1 109.470 3.000
P89 HAA3 CAA HAA2 109.470 3.000
P89 HAA3 CAA HAA1 109.470 3.000
P89 HAA2 CAA HAA1 109.470 3.000
P89 CAL CA HA1C 109.470 3.000
P89 CAL CA HA2C 109.470 3.000
P89 CAL CA N4A 109.500 3.000
P89 HA1C CA HA2C 107.900 3.000
P89 HA1C CA N4A 109.470 3.000
P89 HA2C CA N4A 109.470 3.000
P89 CA N4A C4A 120.000 3.000
P89 N4A C4A H4A 120.000 3.000
P89 N4A C4A C4 120.000 3.000
P89 H4A C4A C4 120.000 3.000
P89 C4A C4 C5 120.000 3.000
P89 C4A C4 C3 120.000 3.000
P89 C5 C4 C3 120.000 3.000
P89 C4 C5 C5A 120.000 3.000
P89 C4 C5 C6 120.000 3.000
P89 C5A C5 C6 120.000 3.000
P89 C5 C5A H5A1 109.470 3.000
P89 C5 C5A H5A2 109.470 3.000
P89 C5 C5A OP4 109.470 3.000
P89 H5A1 C5A H5A2 107.900 3.000
P89 H5A1 C5A OP4 109.470 3.000
P89 H5A2 C5A OP4 109.470 3.000
P89 C5A OP4 P 120.000 3.000
P89 OP4 P HP5 120.000 3.000
P89 OP4 P OP1 120.000 3.000
P89 OP4 P OP3 120.000 3.000
P89 OP4 P OP2 120.000 3.000
P89 HP5 P OP1 120.000 3.000
P89 HP5 P OP3 120.000 3.000
P89 OP1 P OP3 120.000 3.000
P89 HP5 P OP2 120.000 3.000
P89 OP1 P OP2 120.000 3.000
P89 OP3 P OP2 120.000 3.000
P89 P OP1 HP1 120.000 3.000
P89 P OP3 HP3 120.000 3.000
P89 P OP2 HP2 120.000 3.000
P89 C5 C6 H6 120.000 3.000
P89 C5 C6 N1 120.000 3.000
P89 H6 C6 N1 120.000 3.000
P89 C6 N1 C2 120.000 3.000
P89 N1 C2 C2A 120.000 3.000
P89 N1 C2 C3 120.000 3.000
P89 C2A C2 C3 120.000 3.000
P89 C2 C2A H2A3 109.470 3.000
P89 C2 C2A H2A2 109.470 3.000
P89 C2 C2A H2A1 109.470 3.000
P89 H2A3 C2A H2A2 109.470 3.000
P89 H2A3 C2A H2A1 109.470 3.000
P89 H2A2 C2A H2A1 109.470 3.000
P89 C2 C3 O3 120.000 3.000
P89 C2 C3 C4 120.000 3.000
P89 O3 C3 C4 120.000 3.000
P89 C3 O3 H3 109.470 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
P89 var_1 OAC CAL CAK CAJ 0.063 20.000 3
P89 var_2 CAL CAK CAJ CAI 179.968 20.000 3
P89 var_3 CAK CAJ CAI CAH 180.000 20.000 3
P89 var_4 CAJ CAI CAH CAG -179.965 20.000 3
P89 var_5 CAI CAH CAG CAF 180.000 20.000 3
P89 var_6 CAH CAG CAF CAE 179.965 20.000 3
P89 var_7 CAG CAF CAE CAD 179.965 20.000 3
P89 var_8 CAF CAE CAD CAA 180.000 20.000 3
P89 var_9 CAE CAD CAA HAA1 -59.977 20.000 3
P89 var_10 OAC CAL CA N4A -0.060 20.000 3
P89 var_11 CAL CA N4A C4A 115.032 20.000 1
P89 CONST_1 CA N4A C4A C4 -179.971 0.000 0
P89 var_12 N4A C4A C4 C5 179.723 20.000 1
P89 CONST_2 C4A C4 C3 C2 180.000 0.000 0
P89 CONST_3 C4A C4 C5 C6 180.000 0.000 0
P89 var_13 C4 C5 C5A OP4 -179.997 20.000 2
P89 var_14 C5 C5A OP4 P 179.957 20.000 1
P89 var_15 C5A OP4 P OP2 -59.969 20.000 1
P89 var_16 OP4 P OP1 HP1 89.939 20.000 1
P89 var_17 OP4 P OP3 HP3 -179.983 20.000 1
P89 var_18 OP4 P OP2 HP2 -90.043 20.000 1
P89 CONST_4 C4 C5 C6 N1 0.000 0.000 0
P89 CONST_5 C5 C6 N1 C2 0.000 0.000 0
P89 CONST_6 C6 N1 C2 C3 0.000 0.000 0
P89 var_19 N1 C2 C2A H2A1 -89.974 20.000 1
P89 CONST_7 N1 C2 C3 O3 180.000 0.000 0
P89 var_20 C2 C3 O3 H3 -89.917 20.000 1
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
P89 plan-1 CAL 0.020
P89 plan-1 CAK 0.020
P89 plan-1 OAC 0.020
P89 plan-1 CA 0.020
P89 plan-2 N4A 0.020
P89 plan-2 CA 0.020
P89 plan-2 C4A 0.020
P89 plan-2 C4 0.020
P89 plan-2 H4A 0.020
P89 plan-3 C4 0.020
P89 plan-3 C4A 0.020
P89 plan-3 C3 0.020
P89 plan-3 C5 0.020
P89 plan-3 C2 0.020
P89 plan-3 N1 0.020
P89 plan-3 C6 0.020
P89 plan-3 O3 0.020
P89 plan-3 C2A 0.020
P89 plan-3 H6 0.020
P89 plan-3 C5A 0.020
P89 plan-3 H4A 0.020
# ------------------------------------------------------
|
