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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
SDP SDP '2-AMINO-3-(DIETHOXY-PHOSPHORYLOXY)-P' peptide 30 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SDP
#
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
SDP N N NH2 0.000 0.000 0.000 0.000
SDP HN1 H H 0.000 0.984 -0.033 -0.219
SDP HN2 H H 0.000 -0.466 0.888 0.111
SDP CA C CH1 0.000 -0.743 -1.227 0.156
SDP HA H H 0.000 -1.058 -1.326 1.204
SDP CB C CH2 0.000 -1.974 -1.256 -0.738
SDP HB2 H H 0.000 -1.671 -1.137 -1.781
SDP HB3 H H 0.000 -2.647 -0.442 -0.461
SDP OG O O2 0.000 -2.638 -2.497 -0.576
SDP P P P 0.000 -3.992 -2.811 -1.410
SDP O3 O O 0.000 -4.589 -4.162 -1.139
SDP O2 O O2 0.000 -3.584 -2.551 -2.956
SDP C41 C CH2 0.000 -2.628 -3.410 -3.556
SDP H411 H H 0.000 -2.995 -4.439 -3.537
SDP H412 H H 0.000 -1.686 -3.351 -3.007
SDP C42 C CH3 0.000 -2.407 -2.978 -4.989
SDP H423 H H 0.000 -3.322 -3.035 -5.520
SDP H422 H H 0.000 -2.052 -1.981 -5.006
SDP H421 H H 0.000 -1.694 -3.615 -5.444
SDP O1 O O2 0.000 -4.971 -1.562 -1.078
SDP C31 C CH2 0.000 -5.439 -1.405 0.250
SDP H311 H H 0.000 -4.591 -1.279 0.926
SDP H312 H H 0.000 -6.009 -2.289 0.544
SDP C32 C CH3 0.000 -6.328 -0.182 0.319
SDP H323 H H 0.000 -5.774 0.674 0.033
SDP H322 H H 0.000 -7.150 -0.306 -0.338
SDP H321 H H 0.000 -6.683 -0.059 1.309
SDP C C C 0.000 0.192 -2.367 -0.191
SDP O O OC -0.500 1.070 -2.333 -1.081
SDP OXT O OC -0.500 -0.042 -3.387 0.495
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
SDP N n/a CA START
SDP HN1 N . .
SDP HN2 N . .
SDP CA N C .
SDP HA CA . .
SDP CB CA OG .
SDP HB2 CB . .
SDP HB3 CB . .
SDP OG CB P .
SDP P OG O1 .
SDP O3 P . .
SDP O2 P C41 .
SDP C41 O2 C42 .
SDP H411 C41 . .
SDP H412 C41 . .
SDP C42 C41 H421 .
SDP H423 C42 . .
SDP H422 C42 . .
SDP H421 C42 . .
SDP O1 P C31 .
SDP C31 O1 C32 .
SDP H311 C31 . .
SDP H312 C31 . .
SDP C32 C31 H321 .
SDP H323 C32 . .
SDP H322 C32 . .
SDP H321 C32 . .
SDP C CA . END
SDP O C . .
SDP OXT C . .
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
SDP CA N single 1.450 0.020
SDP CB CA single 1.524 0.020
SDP C CA single 1.500 0.020
SDP HA CA single 1.099 0.020
SDP OG CB single 1.426 0.020
SDP HB2 CB single 1.092 0.020
SDP HB3 CB single 1.092 0.020
SDP P OG single 1.610 0.020
SDP O C deloc 1.250 0.020
SDP OXT C deloc 1.250 0.020
SDP C32 C31 single 1.513 0.020
SDP C31 O1 single 1.426 0.020
SDP H311 C31 single 1.092 0.020
SDP H312 C31 single 1.092 0.020
SDP H321 C32 single 1.059 0.020
SDP H322 C32 single 1.059 0.020
SDP H323 C32 single 1.059 0.020
SDP C42 C41 single 1.513 0.020
SDP C41 O2 single 1.426 0.020
SDP H411 C41 single 1.092 0.020
SDP H412 C41 single 1.092 0.020
SDP H421 C42 single 1.059 0.020
SDP H422 C42 single 1.059 0.020
SDP H423 C42 single 1.059 0.020
SDP O1 P single 1.610 0.020
SDP O2 P single 1.610 0.020
SDP O3 P double 1.480 0.020
SDP HN1 N single 1.010 0.020
SDP HN2 N single 1.010 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
SDP HN1 N HN2 120.000 3.000
SDP HN1 N CA 120.000 3.000
SDP HN2 N CA 120.000 3.000
SDP N CA HA 109.470 3.000
SDP N CA CB 109.470 3.000
SDP N CA C 109.470 3.000
SDP HA CA CB 108.340 3.000
SDP HA CA C 108.810 3.000
SDP CB CA C 109.470 3.000
SDP CA CB HB2 109.470 3.000
SDP CA CB HB3 109.470 3.000
SDP CA CB OG 109.470 3.000
SDP HB2 CB HB3 107.900 3.000
SDP HB2 CB OG 109.470 3.000
SDP HB3 CB OG 109.470 3.000
SDP CB OG P 120.500 3.000
SDP OG P O3 109.500 3.000
SDP OG P O2 102.600 3.000
SDP OG P O1 102.600 3.000
SDP O3 P O2 109.500 3.000
SDP O3 P O1 109.500 3.000
SDP O2 P O1 102.600 3.000
SDP P O2 C41 120.500 3.000
SDP O2 C41 H411 109.470 3.000
SDP O2 C41 H412 109.470 3.000
SDP O2 C41 C42 109.470 3.000
SDP H411 C41 H412 107.900 3.000
SDP H411 C41 C42 109.470 3.000
SDP H412 C41 C42 109.470 3.000
SDP C41 C42 H423 109.470 3.000
SDP C41 C42 H422 109.470 3.000
SDP C41 C42 H421 109.470 3.000
SDP H423 C42 H422 109.470 3.000
SDP H423 C42 H421 109.470 3.000
SDP H422 C42 H421 109.470 3.000
SDP P O1 C31 120.500 3.000
SDP O1 C31 H311 109.470 3.000
SDP O1 C31 H312 109.470 3.000
SDP O1 C31 C32 109.470 3.000
SDP H311 C31 H312 107.900 3.000
SDP H311 C31 C32 109.470 3.000
SDP H312 C31 C32 109.470 3.000
SDP C31 C32 H323 109.470 3.000
SDP C31 C32 H322 109.470 3.000
SDP C31 C32 H321 109.470 3.000
SDP H323 C32 H322 109.470 3.000
SDP H323 C32 H321 109.470 3.000
SDP H322 C32 H321 109.470 3.000
SDP CA C O 118.500 3.000
SDP CA C OXT 118.500 3.000
SDP O C OXT 123.000 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
SDP var_1 HN2 N CA C 175.000 20.000 1
SDP var_2 N CA CB OG 178.135 20.000 3
SDP var_3 CA CB OG P 179.963 20.000 1
SDP var_4 CB OG P O1 -53.889 20.000 1
SDP var_5 OG P O2 C41 65.951 20.000 1
SDP var_6 P O2 C41 C42 -179.961 20.000 1
SDP var_7 O2 C41 C42 H421 179.995 20.000 3
SDP var_8 OG P O1 C31 -65.954 20.000 1
SDP var_9 P O1 C31 C32 179.994 20.000 1
SDP var_10 O1 C31 C32 H321 179.962 20.000 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
SDP chir_01 CA N CB C negativ
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
SDP plan-1 N 0.020
SDP plan-1 CA 0.020
SDP plan-1 HN1 0.020
SDP plan-1 HN2 0.020
SDP plan-2 C 0.020
SDP plan-2 CA 0.020
SDP plan-2 O 0.020
SDP plan-2 OXT 0.020
# ------------------------------------------------------
|
