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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
SUN SUN 'O-[(R)-(DIMETHYLAMINO)(ETHOXY)PHOSPH' peptide 31 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SUN
#
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
SUN N N NH2 0.000 0.000 0.000 0.000
SUN HN1 H H 0.000 0.831 -0.568 -0.061
SUN HN2 H H 0.000 0.040 0.984 -0.220
SUN CA C CH1 0.000 -1.250 -0.596 0.403
SUN HA H H 0.000 -1.545 -0.188 1.380
SUN CB C CH2 0.000 -2.355 -0.318 -0.606
SUN HBC1 H H 0.000 -2.062 -0.703 -1.585
SUN HBC2 H H 0.000 -2.526 0.758 -0.675
SUN OG O O2 0.000 -3.546 -0.961 -0.181
SUN P1 P P 0.000 -4.884 -0.816 -1.096
SUN O1 O O 0.000 -4.624 -1.179 -2.537
SUN N1 N NT 0.000 -6.091 -1.676 -0.331
SUN C1 C CH3 0.000 -5.801 -3.072 0.001
SUN H1C3 H H 0.000 -6.675 -3.654 -0.132
SUN H1C2 H H 0.000 -5.036 -3.433 -0.635
SUN H1C1 H H 0.000 -5.483 -3.136 1.008
SUN C2 C CH3 0.000 -7.437 -1.589 -0.901
SUN H2C3 H H 0.000 -8.135 -2.006 -0.222
SUN H2C2 H H 0.000 -7.680 -0.574 -1.079
SUN H2C1 H H 0.000 -7.468 -2.125 -1.813
SUN O2 O O2 0.000 -5.227 0.768 -0.940
SUN C3 C CH2 0.000 -5.331 1.355 0.347
SUN H3C1 H H 0.000 -4.385 1.243 0.880
SUN H3C2 H H 0.000 -6.126 0.863 0.912
SUN C4 C CH3 0.000 -5.654 2.826 0.194
SUN H4C3 H H 0.000 -4.883 3.302 -0.354
SUN H4C2 H H 0.000 -6.572 2.934 -0.324
SUN H4C1 H H 0.000 -5.734 3.272 1.151
SUN C C C 0.000 -1.017 -2.086 0.540
SUN O O OC -0.500 -0.263 -2.767 -0.190
SUN OXT O OC -0.500 -1.709 -2.585 1.455
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
SUN N n/a CA START
SUN HN1 N . .
SUN HN2 N . .
SUN CA N C .
SUN HA CA . .
SUN CB CA OG .
SUN HBC1 CB . .
SUN HBC2 CB . .
SUN OG CB P1 .
SUN P1 OG O2 .
SUN O1 P1 . .
SUN N1 P1 C2 .
SUN C1 N1 H1C1 .
SUN H1C3 C1 . .
SUN H1C2 C1 . .
SUN H1C1 C1 . .
SUN C2 N1 H2C1 .
SUN H2C3 C2 . .
SUN H2C2 C2 . .
SUN H2C1 C2 . .
SUN O2 P1 C3 .
SUN C3 O2 C4 .
SUN H3C1 C3 . .
SUN H3C2 C3 . .
SUN C4 C3 H4C1 .
SUN H4C3 C4 . .
SUN H4C2 C4 . .
SUN H4C1 C4 . .
SUN C CA . END
SUN O C . .
SUN 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
SUN CA N single 1.450 0.020
SUN CB CA single 1.524 0.020
SUN C CA single 1.500 0.020
SUN HA CA single 1.099 0.020
SUN OG CB single 1.426 0.020
SUN HBC1 CB single 1.092 0.020
SUN HBC2 CB single 1.092 0.020
SUN P1 OG single 1.610 0.020
SUN O C deloc 1.250 0.020
SUN OXT C deloc 1.250 0.020
SUN O1 P1 double 1.480 0.020
SUN N1 P1 single 1.760 0.020
SUN O2 P1 single 1.610 0.020
SUN C2 N1 single 1.469 0.020
SUN C1 N1 single 1.469 0.020
SUN H2C1 C2 single 1.059 0.020
SUN H2C2 C2 single 1.059 0.020
SUN H2C3 C2 single 1.059 0.020
SUN H1C1 C1 single 1.059 0.020
SUN H1C2 C1 single 1.059 0.020
SUN H1C3 C1 single 1.059 0.020
SUN C3 O2 single 1.426 0.020
SUN C4 C3 single 1.513 0.020
SUN H3C1 C3 single 1.092 0.020
SUN H3C2 C3 single 1.092 0.020
SUN H4C1 C4 single 1.059 0.020
SUN H4C2 C4 single 1.059 0.020
SUN H4C3 C4 single 1.059 0.020
SUN HN1 N single 1.010 0.020
SUN 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
SUN HN1 N HN2 120.000 3.000
SUN HN1 N CA 120.000 3.000
SUN HN2 N CA 120.000 3.000
SUN N CA HA 109.470 3.000
SUN N CA CB 109.470 3.000
SUN N CA C 109.470 3.000
SUN HA CA CB 108.340 3.000
SUN HA CA C 108.810 3.000
SUN CB CA C 109.470 3.000
SUN CA CB HBC1 109.470 3.000
SUN CA CB HBC2 109.470 3.000
SUN CA CB OG 109.470 3.000
SUN HBC1 CB HBC2 107.900 3.000
SUN HBC1 CB OG 109.470 3.000
SUN HBC2 CB OG 109.470 3.000
SUN CB OG P1 120.500 3.000
SUN OG P1 O1 109.500 3.000
SUN OG P1 N1 109.500 3.000
SUN OG P1 O2 102.600 3.000
SUN O1 P1 N1 109.500 3.000
SUN O1 P1 O2 109.500 3.000
SUN N1 P1 O2 109.500 3.000
SUN P1 N1 C1 109.500 3.000
SUN P1 N1 C2 109.500 3.000
SUN C1 N1 C2 109.470 3.000
SUN N1 C1 H1C3 109.470 3.000
SUN N1 C1 H1C2 109.470 3.000
SUN N1 C1 H1C1 109.470 3.000
SUN H1C3 C1 H1C2 109.470 3.000
SUN H1C3 C1 H1C1 109.470 3.000
SUN H1C2 C1 H1C1 109.470 3.000
SUN N1 C2 H2C3 109.470 3.000
SUN N1 C2 H2C2 109.470 3.000
SUN N1 C2 H2C1 109.470 3.000
SUN H2C3 C2 H2C2 109.470 3.000
SUN H2C3 C2 H2C1 109.470 3.000
SUN H2C2 C2 H2C1 109.470 3.000
SUN P1 O2 C3 120.500 3.000
SUN O2 C3 H3C1 109.470 3.000
SUN O2 C3 H3C2 109.470 3.000
SUN O2 C3 C4 109.470 3.000
SUN H3C1 C3 H3C2 107.900 3.000
SUN H3C1 C3 C4 109.470 3.000
SUN H3C2 C3 C4 109.470 3.000
SUN C3 C4 H4C3 109.470 3.000
SUN C3 C4 H4C2 109.470 3.000
SUN C3 C4 H4C1 109.470 3.000
SUN H4C3 C4 H4C2 109.470 3.000
SUN H4C3 C4 H4C1 109.470 3.000
SUN H4C2 C4 H4C1 109.470 3.000
SUN CA C O 118.500 3.000
SUN CA C OXT 118.500 3.000
SUN 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
SUN var_1 HN2 N CA C 175.000 20.000 1
SUN var_2 N CA CB OG 178.192 20.000 3
SUN var_3 CA CB OG P1 -179.972 20.000 1
SUN var_4 CB OG P1 O2 -67.043 20.000 1
SUN var_5 OG P1 N1 C2 174.262 20.000 1
SUN var_6 P1 N1 C1 H1C1 96.862 20.000 1
SUN var_7 P1 N1 C2 H2C1 71.577 20.000 1
SUN var_8 OG P1 O2 C3 -52.304 20.000 1
SUN var_9 P1 O2 C3 C4 179.997 20.000 1
SUN var_10 O2 C3 C4 H4C1 179.990 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
SUN chir_01 CA N CB C negativ
SUN chir_02 N1 P1 C2 C1 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
SUN plan-1 N 0.020
SUN plan-1 CA 0.020
SUN plan-1 HN1 0.020
SUN plan-1 HN2 0.020
SUN plan-2 C 0.020
SUN plan-2 CA 0.020
SUN plan-2 O 0.020
SUN plan-2 OXT 0.020
# ------------------------------------------------------
|
