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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
TP7 TP7 'PHOSPHORIC ACID N-(1-HYDROXY-7-MERCA' non-polymer 42 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TP7
#
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
TP7 OXT O OC -0.500 0.000 0.000 0.000
TP7 C C C 0.000 0.051 0.770 0.984
TP7 O O OC -0.500 0.741 1.812 0.928
TP7 CA C CH1 0.000 -0.719 0.444 2.238
TP7 HA H H 0.000 -1.008 1.376 2.743
TP7 CB C CH1 0.000 0.158 -0.392 3.172
TP7 HB H H 0.000 1.061 0.177 3.434
TP7 CG C CH3 0.000 -0.624 -0.723 4.444
TP7 HG3 H H 0.000 -0.018 -1.303 5.092
TP7 HG2 H H 0.000 -0.902 0.175 4.933
TP7 HG1 H H 0.000 -1.494 -1.272 4.193
TP7 O4P O O2 0.000 0.534 -1.603 2.514
TP7 P P P 0.000 2.142 -1.613 2.439
TP7 O3P O OP -0.666 2.618 -0.408 1.658
TP7 O2P O OP -0.666 2.606 -2.878 1.751
TP7 O1P O OP -0.666 2.712 -1.564 3.840
TP7 N N NH1 0.000 -1.925 -0.316 1.886
TP7 HN H H 0.000 -2.006 -1.320 1.816
TP7 C1 C CH1 0.000 -2.992 0.667 1.657
TP7 H1 H H 0.000 -2.553 1.602 1.280
TP7 O1 O OH1 0.000 -3.676 0.922 2.884
TP7 HO1 H H 0.000 -4.061 0.100 3.215
TP7 C2 C CH2 0.000 -3.980 0.116 0.627
TP7 H21 H H 0.000 -4.413 -0.814 1.000
TP7 H22 H H 0.000 -3.455 -0.080 -0.311
TP7 C3 C CH2 0.000 -5.091 1.139 0.388
TP7 H31 H H 0.000 -4.655 2.068 0.015
TP7 H32 H H 0.000 -5.613 1.334 1.327
TP7 C4 C CH2 0.000 -6.079 0.588 -0.642
TP7 H41 H H 0.000 -6.514 -0.341 -0.267
TP7 H42 H H 0.000 -5.555 0.391 -1.579
TP7 C5 C CH2 0.000 -7.190 1.611 -0.883
TP7 H51 H H 0.000 -6.753 2.539 -1.256
TP7 H52 H H 0.000 -7.711 1.808 0.056
TP7 C6 C CH2 0.000 -8.178 1.061 -1.911
TP7 H61 H H 0.000 -8.612 0.132 -1.536
TP7 H62 H H 0.000 -7.654 0.865 -2.848
TP7 C7 C CH2 0.000 -9.290 2.085 -2.151
TP7 H71 H H 0.000 -8.854 3.014 -2.524
TP7 H72 H H 0.000 -9.813 2.280 -1.213
TP7 S7 S SH1 0.000 -10.461 1.432 -3.372
TP7 HS7 H H 0.000 -11.268 2.489 -3.370
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
TP7 OXT n/a C START
TP7 C OXT CA .
TP7 O C . .
TP7 CA C N .
TP7 HA CA . .
TP7 CB CA O4P .
TP7 HB CB . .
TP7 CG CB HG1 .
TP7 HG3 CG . .
TP7 HG2 CG . .
TP7 HG1 CG . .
TP7 O4P CB P .
TP7 P O4P O1P .
TP7 O3P P . .
TP7 O2P P . .
TP7 O1P P . .
TP7 N CA C1 .
TP7 HN N . .
TP7 C1 N C2 .
TP7 H1 C1 . .
TP7 O1 C1 HO1 .
TP7 HO1 O1 . .
TP7 C2 C1 C3 .
TP7 H21 C2 . .
TP7 H22 C2 . .
TP7 C3 C2 C4 .
TP7 H31 C3 . .
TP7 H32 C3 . .
TP7 C4 C3 C5 .
TP7 H41 C4 . .
TP7 H42 C4 . .
TP7 C5 C4 C6 .
TP7 H51 C5 . .
TP7 H52 C5 . .
TP7 C6 C5 C7 .
TP7 H61 C6 . .
TP7 H62 C6 . .
TP7 C7 C6 S7 .
TP7 H71 C7 . .
TP7 H72 C7 . .
TP7 S7 C7 HS7 .
TP7 HS7 S7 . END
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
TP7 N CA single 1.450 0.020
TP7 C1 N single 1.450 0.020
TP7 HN N single 1.010 0.020
TP7 O1P P deloc 1.510 0.020
TP7 O2P P deloc 1.510 0.020
TP7 O3P P deloc 1.510 0.020
TP7 P O4P single 1.610 0.020
TP7 O4P CB single 1.426 0.020
TP7 CB CA single 1.524 0.020
TP7 CG CB single 1.524 0.020
TP7 HB CB single 1.099 0.020
TP7 O C deloc 1.250 0.020
TP7 C OXT deloc 1.250 0.020
TP7 CA C single 1.500 0.020
TP7 HA CA single 1.099 0.020
TP7 HG1 CG single 1.059 0.020
TP7 HG2 CG single 1.059 0.020
TP7 HG3 CG single 1.059 0.020
TP7 O1 C1 single 1.432 0.020
TP7 HO1 O1 single 0.967 0.020
TP7 C2 C1 single 1.524 0.020
TP7 H1 C1 single 1.099 0.020
TP7 C3 C2 single 1.524 0.020
TP7 H21 C2 single 1.092 0.020
TP7 H22 C2 single 1.092 0.020
TP7 C4 C3 single 1.524 0.020
TP7 H31 C3 single 1.092 0.020
TP7 H32 C3 single 1.092 0.020
TP7 C5 C4 single 1.524 0.020
TP7 H41 C4 single 1.092 0.020
TP7 H42 C4 single 1.092 0.020
TP7 C6 C5 single 1.524 0.020
TP7 H51 C5 single 1.092 0.020
TP7 H52 C5 single 1.092 0.020
TP7 C7 C6 single 1.524 0.020
TP7 H61 C6 single 1.092 0.020
TP7 H62 C6 single 1.092 0.020
TP7 S7 C7 single 1.810 0.020
TP7 H71 C7 single 1.092 0.020
TP7 H72 C7 single 1.092 0.020
TP7 HS7 S7 single 1.330 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
TP7 OXT C O 123.000 3.000
TP7 OXT C CA 118.500 3.000
TP7 O C CA 118.500 3.000
TP7 C CA HA 108.810 3.000
TP7 C CA CB 109.470 3.000
TP7 C CA N 111.600 3.000
TP7 HA CA CB 108.340 3.000
TP7 HA CA N 108.550 3.000
TP7 CB CA N 110.000 3.000
TP7 CA CB HB 108.340 3.000
TP7 CA CB CG 111.000 3.000
TP7 CA CB O4P 109.470 3.000
TP7 HB CB CG 108.340 3.000
TP7 HB CB O4P 109.470 3.000
TP7 CG CB O4P 109.470 3.000
TP7 CB CG HG3 109.470 3.000
TP7 CB CG HG2 109.470 3.000
TP7 CB CG HG1 109.470 3.000
TP7 HG3 CG HG2 109.470 3.000
TP7 HG3 CG HG1 109.470 3.000
TP7 HG2 CG HG1 109.470 3.000
TP7 CB O4P P 120.500 3.000
TP7 O4P P O3P 108.200 3.000
TP7 O4P P O2P 108.200 3.000
TP7 O4P P O1P 108.200 3.000
TP7 O3P P O2P 119.900 3.000
TP7 O3P P O1P 119.900 3.000
TP7 O2P P O1P 119.900 3.000
TP7 CA N HN 118.500 3.000
TP7 CA N C1 120.000 3.000
TP7 HN N C1 118.500 3.000
TP7 N C1 H1 108.550 3.000
TP7 N C1 O1 109.470 3.000
TP7 N C1 C2 110.000 3.000
TP7 H1 C1 O1 109.470 3.000
TP7 H1 C1 C2 108.340 3.000
TP7 O1 C1 C2 109.470 3.000
TP7 C1 O1 HO1 109.470 3.000
TP7 C1 C2 H21 109.470 3.000
TP7 C1 C2 H22 109.470 3.000
TP7 C1 C2 C3 111.000 3.000
TP7 H21 C2 H22 107.900 3.000
TP7 H21 C2 C3 109.470 3.000
TP7 H22 C2 C3 109.470 3.000
TP7 C2 C3 H31 109.470 3.000
TP7 C2 C3 H32 109.470 3.000
TP7 C2 C3 C4 111.000 3.000
TP7 H31 C3 H32 107.900 3.000
TP7 H31 C3 C4 109.470 3.000
TP7 H32 C3 C4 109.470 3.000
TP7 C3 C4 H41 109.470 3.000
TP7 C3 C4 H42 109.470 3.000
TP7 C3 C4 C5 111.000 3.000
TP7 H41 C4 H42 107.900 3.000
TP7 H41 C4 C5 109.470 3.000
TP7 H42 C4 C5 109.470 3.000
TP7 C4 C5 H51 109.470 3.000
TP7 C4 C5 H52 109.470 3.000
TP7 C4 C5 C6 111.000 3.000
TP7 H51 C5 H52 107.900 3.000
TP7 H51 C5 C6 109.470 3.000
TP7 H52 C5 C6 109.470 3.000
TP7 C5 C6 H61 109.470 3.000
TP7 C5 C6 H62 109.470 3.000
TP7 C5 C6 C7 111.000 3.000
TP7 H61 C6 H62 107.900 3.000
TP7 H61 C6 C7 109.470 3.000
TP7 H62 C6 C7 109.470 3.000
TP7 C6 C7 H71 109.470 3.000
TP7 C6 C7 H72 109.470 3.000
TP7 C6 C7 S7 109.470 3.000
TP7 H71 C7 H72 107.900 3.000
TP7 H71 C7 S7 109.470 3.000
TP7 H72 C7 S7 109.470 3.000
TP7 C7 S7 HS7 96.000 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
TP7 var_1 OXT C CA N -30.021 20.000 3
TP7 var_2 C CA CB O4P -60.000 20.000 3
TP7 var_3 CA CB CG HG1 59.964 20.000 3
TP7 var_4 CA CB O4P P 120.044 20.000 1
TP7 var_5 CB O4P P O1P 59.955 20.000 1
TP7 var_6 C CA N C1 -90.013 20.000 3
TP7 var_7 CA N C1 C2 150.002 20.000 3
TP7 var_8 N C1 O1 HO1 -60.008 20.000 1
TP7 var_9 N C1 C2 C3 179.981 20.000 3
TP7 var_10 C1 C2 C3 C4 -179.966 20.000 3
TP7 var_11 C2 C3 C4 C5 -179.933 20.000 3
TP7 var_12 C3 C4 C5 C6 -179.987 20.000 3
TP7 var_13 C4 C5 C6 C7 179.962 20.000 3
TP7 var_14 C5 C6 C7 S7 179.945 20.000 3
TP7 var_15 C6 C7 S7 HS7 179.951 20.000 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
TP7 chir_01 CB O4P CA CG negativ
TP7 chir_02 CA N CB C negativ
TP7 chir_03 C1 N O1 C2 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
TP7 plan-1 N 0.020
TP7 plan-1 CA 0.020
TP7 plan-1 C1 0.020
TP7 plan-1 HN 0.020
TP7 plan-2 C 0.020
TP7 plan-2 O 0.020
TP7 plan-2 OXT 0.020
TP7 plan-2 CA 0.020
# ------------------------------------------------------
|
