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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
RSM RSM '(2S)-2-(acetylamino)-N-methyl-4-[(R)' non-polymer 30 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RSM
#
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
RSM O3 O O 0.000 0.000 0.000 0.000
RSM C3 C C 0.000 -0.746 -0.783 0.549
RSM N2 N NH1 0.000 -0.389 -2.076 0.677
RSM HN2 H H 0.000 -1.011 -2.729 1.133
RSM C1 C CH3 0.000 0.900 -2.537 0.154
RSM H1B H H 0.000 1.011 -3.574 0.343
RSM H1A H H 0.000 0.942 -2.364 -0.891
RSM H1 H H 0.000 1.687 -2.008 0.628
RSM CA C CH1 0.000 -2.072 -0.311 1.087
RSM HA H H 0.000 -2.269 -0.794 2.054
RSM N N NH1 0.000 -2.036 1.143 1.266
RSM HN H H 0.000 -2.182 1.543 2.182
RSM C C C 0.000 -1.808 1.947 0.209
RSM O O O 0.000 -1.633 1.467 -0.891
RSM C2 C CH3 0.000 -1.771 3.443 0.393
RSM H2B H H 0.000 -2.703 3.777 0.771
RSM H2A H H 0.000 -1.003 3.697 1.077
RSM H2 H H 0.000 -1.581 3.910 -0.539
RSM CB C CH2 0.000 -3.182 -0.675 0.100
RSM HB H H 0.000 -3.151 -1.747 -0.103
RSM HBA H H 0.000 -3.034 -0.125 -0.832
RSM CG C CH2 0.000 -4.541 -0.307 0.701
RSM HG H H 0.000 -4.570 0.766 0.904
RSM HGA H H 0.000 -4.686 -0.857 1.634
RSM SD S S3 0.000 -5.857 -0.739 -0.469
RSM OD1 O O 0.000 -5.715 0.037 -1.651
RSM CE C CH3 0.000 -7.364 -0.238 0.407
RSM HEB H H 0.000 -8.227 -0.442 -0.185
RSM HEA H H 0.000 -7.456 -0.767 1.328
RSM HE H H 0.000 -7.344 0.807 0.621
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
RSM O3 n/a C3 START
RSM C3 O3 CA .
RSM N2 C3 C1 .
RSM HN2 N2 . .
RSM C1 N2 H1 .
RSM H1B C1 . .
RSM H1A C1 . .
RSM H1 C1 . .
RSM CA C3 CB .
RSM HA CA . .
RSM N CA C .
RSM HN N . .
RSM C N C2 .
RSM O C . .
RSM C2 C H2 .
RSM H2B C2 . .
RSM H2A C2 . .
RSM H2 C2 . .
RSM CB CA CG .
RSM HB CB . .
RSM HBA CB . .
RSM CG CB SD .
RSM HG CG . .
RSM HGA CG . .
RSM SD CG CE .
RSM OD1 SD . .
RSM CE SD HE .
RSM HEB CE . .
RSM HEA CE . .
RSM HE CE . 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
RSM C2 C single 1.500 0.020
RSM O C double 1.220 0.020
RSM C N single 1.330 0.020
RSM N CA single 1.450 0.020
RSM CB CA single 1.524 0.020
RSM CA C3 single 1.500 0.020
RSM CG CB single 1.524 0.020
RSM SD CG single 1.707 0.020
RSM OD1 SD double 1.480 0.020
RSM CE SD single 1.707 0.020
RSM C3 O3 double 1.220 0.020
RSM N2 C3 single 1.330 0.020
RSM C1 N2 single 1.450 0.020
RSM H2 C2 single 1.059 0.020
RSM H2A C2 single 1.059 0.020
RSM H2B C2 single 1.059 0.020
RSM HN N single 1.010 0.020
RSM HA CA single 1.099 0.020
RSM HB CB single 1.092 0.020
RSM HBA CB single 1.092 0.020
RSM HG CG single 1.092 0.020
RSM HGA CG single 1.092 0.020
RSM HE CE single 1.059 0.020
RSM HEA CE single 1.059 0.020
RSM HEB CE single 1.059 0.020
RSM HN2 N2 single 1.010 0.020
RSM H1 C1 single 1.059 0.020
RSM H1A C1 single 1.059 0.020
RSM H1B C1 single 1.059 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
RSM O3 C3 N2 123.000 3.000
RSM O3 C3 CA 120.500 3.000
RSM N2 C3 CA 116.500 3.000
RSM C3 N2 HN2 120.000 3.000
RSM C3 N2 C1 121.500 3.000
RSM HN2 N2 C1 118.500 3.000
RSM N2 C1 H1B 109.470 3.000
RSM N2 C1 H1A 109.470 3.000
RSM N2 C1 H1 109.470 3.000
RSM H1B C1 H1A 109.470 3.000
RSM H1B C1 H1 109.470 3.000
RSM H1A C1 H1 109.470 3.000
RSM C3 CA HA 108.810 3.000
RSM C3 CA N 111.600 3.000
RSM C3 CA CB 109.470 3.000
RSM HA CA N 108.550 3.000
RSM HA CA CB 108.340 3.000
RSM N CA CB 110.000 3.000
RSM CA N HN 118.500 3.000
RSM CA N C 121.500 3.000
RSM HN N C 120.000 3.000
RSM N C O 123.000 3.000
RSM N C C2 116.500 3.000
RSM O C C2 123.000 3.000
RSM C C2 H2B 109.470 3.000
RSM C C2 H2A 109.470 3.000
RSM C C2 H2 109.470 3.000
RSM H2B C2 H2A 109.470 3.000
RSM H2B C2 H2 109.470 3.000
RSM H2A C2 H2 109.470 3.000
RSM CA CB HB 109.470 3.000
RSM CA CB HBA 109.470 3.000
RSM CA CB CG 111.000 3.000
RSM HB CB HBA 107.900 3.000
RSM HB CB CG 109.470 3.000
RSM HBA CB CG 109.470 3.000
RSM CB CG HG 109.470 3.000
RSM CB CG HGA 109.470 3.000
RSM CB CG SD 109.500 3.000
RSM HG CG HGA 107.900 3.000
RSM HG CG SD 109.500 3.000
RSM HGA CG SD 109.500 3.000
RSM CG SD OD1 109.511 3.000
RSM CG SD CE 103.031 3.000
RSM OD1 SD CE 109.455 3.000
RSM SD CE HEB 109.500 3.000
RSM SD CE HEA 109.500 3.000
RSM SD CE HE 109.500 3.000
RSM HEB CE HEA 109.470 3.000
RSM HEB CE HE 109.470 3.000
RSM HEA CE HE 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
RSM CONST_1 O3 C3 N2 C1 0.000 0.000 0
RSM var_1 C3 N2 C1 H1 59.937 20.000 1
RSM var_2 O3 C3 CA CB 99.916 20.000 3
RSM var_3 C3 CA N C 59.986 20.000 3
RSM CONST_2 CA N C C2 180.000 0.000 0
RSM var_4 N C C2 H2 179.997 20.000 1
RSM var_5 C3 CA CB CG 175.014 20.000 3
RSM var_6 CA CB CG SD -179.976 20.000 3
RSM var_7 CB CG SD CE 179.995 20.000 1
RSM var_8 CG SD CE HE 59.993 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
RSM chir_01 CA N CB C3 negativ
RSM chir_02 SD CG OD1 CE 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
RSM plan-1 C 0.020
RSM plan-1 C2 0.020
RSM plan-1 O 0.020
RSM plan-1 N 0.020
RSM plan-1 HN 0.020
RSM plan-2 N 0.020
RSM plan-2 C 0.020
RSM plan-2 CA 0.020
RSM plan-2 HN 0.020
RSM plan-3 C3 0.020
RSM plan-3 CA 0.020
RSM plan-3 O3 0.020
RSM plan-3 N2 0.020
RSM plan-3 HN2 0.020
RSM plan-4 N2 0.020
RSM plan-4 C3 0.020
RSM plan-4 C1 0.020
RSM plan-4 HN2 0.020
# ------------------------------------------------------
|
