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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
RHS RHS '3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TER' non-polymer 43 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RHS
#
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
RHS O O O 0.000 0.000 0.000 0.000
RHS C C C 0.000 -0.907 -0.786 0.170
RHS N N NH1 0.000 -0.742 -2.085 -0.151
RHS HN H H 0.000 -1.498 -2.739 -0.008
RHS C3 C CH1 0.000 0.531 -2.547 -0.706
RHS H3 H H 0.000 1.349 -1.924 -0.316
RHS C2 C CH2 0.000 0.492 -2.438 -2.232
RHS H21 H H 0.000 -0.320 -3.058 -2.619
RHS H22 H H 0.000 1.441 -2.784 -2.646
RHS C1 C CH3 0.000 0.259 -0.981 -2.634
RHS H13 H H 0.000 -0.663 -0.643 -2.234
RHS H12 H H 0.000 1.046 -0.377 -2.259
RHS H11 H H 0.000 0.231 -0.903 -3.691
RHS C4 C CH2 0.000 0.765 -4.004 -0.305
RHS H41 H H 0.000 1.715 -4.347 -0.720
RHS H42 H H 0.000 -0.046 -4.623 -0.695
RHS C5 C CH3 0.000 0.804 -4.112 1.221
RHS H53 H H 0.000 1.590 -3.511 1.602
RHS H52 H H 0.000 -0.118 -3.779 1.626
RHS H51 H H 0.000 0.966 -5.121 1.504
RHS "C1'" C CH2 0.000 -2.217 -0.312 0.741
RHS "H1'1" H H 0.000 -2.568 -1.026 1.488
RHS "H1'2" H H 0.000 -2.955 -0.233 -0.060
RHS "C2'" C CH1 0.000 -2.023 1.058 1.394
RHS "H2'" H H 0.000 -1.367 1.675 0.764
RHS CT1 C CT 0.000 -1.384 0.879 2.772
RHS CT4 C CH3 0.000 -2.353 0.134 3.691
RHS HT43 H H 0.000 -1.945 0.080 4.667
RHS HT42 H H 0.000 -3.278 0.650 3.723
RHS HT41 H H 0.000 -2.509 -0.846 3.321
RHS CT3 C CH3 0.000 -1.068 2.251 3.370
RHS HT33 H H 0.000 -1.971 2.770 3.562
RHS HT32 H H 0.000 -0.533 2.129 4.276
RHS HT31 H H 0.000 -0.480 2.809 2.687
RHS CT2 C CH3 0.000 -0.090 0.074 2.633
RHS HT23 H H 0.000 -0.320 -0.917 2.339
RHS HT22 H H 0.000 0.530 0.524 1.902
RHS HT21 H H 0.000 0.418 0.057 3.563
RHS "C'" C C 0.000 -3.359 1.737 1.545
RHS "O'" O O 0.000 -4.358 1.076 1.734
RHS "N'" N NH2 0.000 -3.446 3.080 1.472
RHS "HN'2" H H 0.000 -4.342 3.540 1.572
RHS "HN'1" H H 0.000 -2.615 3.637 1.315
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
RHS O n/a C START
RHS C O "C1'" .
RHS N C C3 .
RHS HN N . .
RHS C3 N C4 .
RHS H3 C3 . .
RHS C2 C3 C1 .
RHS H21 C2 . .
RHS H22 C2 . .
RHS C1 C2 H11 .
RHS H13 C1 . .
RHS H12 C1 . .
RHS H11 C1 . .
RHS C4 C3 C5 .
RHS H41 C4 . .
RHS H42 C4 . .
RHS C5 C4 H51 .
RHS H53 C5 . .
RHS H52 C5 . .
RHS H51 C5 . .
RHS "C1'" C "C2'" .
RHS "H1'1" "C1'" . .
RHS "H1'2" "C1'" . .
RHS "C2'" "C1'" "C'" .
RHS "H2'" "C2'" . .
RHS CT1 "C2'" CT2 .
RHS CT4 CT1 HT41 .
RHS HT43 CT4 . .
RHS HT42 CT4 . .
RHS HT41 CT4 . .
RHS CT3 CT1 HT31 .
RHS HT33 CT3 . .
RHS HT32 CT3 . .
RHS HT31 CT3 . .
RHS CT2 CT1 HT21 .
RHS HT23 CT2 . .
RHS HT22 CT2 . .
RHS HT21 CT2 . .
RHS "C'" "C2'" "N'" .
RHS "O'" "C'" . .
RHS "N'" "C'" "HN'1" .
RHS "HN'2" "N'" . .
RHS "HN'1" "N'" . 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
RHS "N'" "C'" single 1.332 0.020
RHS "HN'1" "N'" single 1.010 0.020
RHS "HN'2" "N'" single 1.010 0.020
RHS "O'" "C'" double 1.220 0.020
RHS "C'" "C2'" single 1.500 0.020
RHS CT1 "C2'" single 1.524 0.020
RHS "C2'" "C1'" single 1.524 0.020
RHS "H2'" "C2'" single 1.099 0.020
RHS CT2 CT1 single 1.524 0.020
RHS CT3 CT1 single 1.524 0.020
RHS CT4 CT1 single 1.524 0.020
RHS HT21 CT2 single 1.059 0.020
RHS HT22 CT2 single 1.059 0.020
RHS HT23 CT2 single 1.059 0.020
RHS HT31 CT3 single 1.059 0.020
RHS HT32 CT3 single 1.059 0.020
RHS HT33 CT3 single 1.059 0.020
RHS HT41 CT4 single 1.059 0.020
RHS HT42 CT4 single 1.059 0.020
RHS HT43 CT4 single 1.059 0.020
RHS "C1'" C single 1.510 0.020
RHS "H1'1" "C1'" single 1.092 0.020
RHS "H1'2" "C1'" single 1.092 0.020
RHS C O double 1.220 0.020
RHS N C single 1.330 0.020
RHS C3 N single 1.450 0.020
RHS HN N single 1.010 0.020
RHS C4 C3 single 1.524 0.020
RHS C2 C3 single 1.524 0.020
RHS H3 C3 single 1.099 0.020
RHS C5 C4 single 1.513 0.020
RHS H41 C4 single 1.092 0.020
RHS H42 C4 single 1.092 0.020
RHS H51 C5 single 1.059 0.020
RHS H52 C5 single 1.059 0.020
RHS H53 C5 single 1.059 0.020
RHS C1 C2 single 1.513 0.020
RHS H21 C2 single 1.092 0.020
RHS H22 C2 single 1.092 0.020
RHS H11 C1 single 1.059 0.020
RHS H12 C1 single 1.059 0.020
RHS H13 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
RHS O C N 123.000 3.000
RHS O C "C1'" 120.500 3.000
RHS N C "C1'" 116.500 3.000
RHS C N HN 120.000 3.000
RHS C N C3 121.500 3.000
RHS HN N C3 118.500 3.000
RHS N C3 H3 108.550 3.000
RHS N C3 C2 110.000 3.000
RHS N C3 C4 110.000 3.000
RHS H3 C3 C2 108.340 3.000
RHS H3 C3 C4 108.340 3.000
RHS C2 C3 C4 109.470 3.000
RHS C3 C2 H21 109.470 3.000
RHS C3 C2 H22 109.470 3.000
RHS C3 C2 C1 111.000 3.000
RHS H21 C2 H22 107.900 3.000
RHS H21 C2 C1 109.470 3.000
RHS H22 C2 C1 109.470 3.000
RHS C2 C1 H13 109.470 3.000
RHS C2 C1 H12 109.470 3.000
RHS C2 C1 H11 109.470 3.000
RHS H13 C1 H12 109.470 3.000
RHS H13 C1 H11 109.470 3.000
RHS H12 C1 H11 109.470 3.000
RHS C3 C4 H41 109.470 3.000
RHS C3 C4 H42 109.470 3.000
RHS C3 C4 C5 111.000 3.000
RHS H41 C4 H42 107.900 3.000
RHS H41 C4 C5 109.470 3.000
RHS H42 C4 C5 109.470 3.000
RHS C4 C5 H53 109.470 3.000
RHS C4 C5 H52 109.470 3.000
RHS C4 C5 H51 109.470 3.000
RHS H53 C5 H52 109.470 3.000
RHS H53 C5 H51 109.470 3.000
RHS H52 C5 H51 109.470 3.000
RHS C "C1'" "H1'1" 109.470 3.000
RHS C "C1'" "H1'2" 109.470 3.000
RHS C "C1'" "C2'" 109.470 3.000
RHS "H1'1" "C1'" "H1'2" 107.900 3.000
RHS "H1'1" "C1'" "C2'" 109.470 3.000
RHS "H1'2" "C1'" "C2'" 109.470 3.000
RHS "C1'" "C2'" "H2'" 108.340 3.000
RHS "C1'" "C2'" CT1 111.000 3.000
RHS "C1'" "C2'" "C'" 109.470 3.000
RHS "H2'" "C2'" CT1 108.340 3.000
RHS "H2'" "C2'" "C'" 108.810 3.000
RHS CT1 "C2'" "C'" 109.470 3.000
RHS "C2'" CT1 CT4 111.000 3.000
RHS "C2'" CT1 CT3 111.000 3.000
RHS "C2'" CT1 CT2 111.000 3.000
RHS CT4 CT1 CT3 111.000 3.000
RHS CT4 CT1 CT2 111.000 3.000
RHS CT3 CT1 CT2 111.000 3.000
RHS CT1 CT4 HT43 109.470 3.000
RHS CT1 CT4 HT42 109.470 3.000
RHS CT1 CT4 HT41 109.470 3.000
RHS HT43 CT4 HT42 109.470 3.000
RHS HT43 CT4 HT41 109.470 3.000
RHS HT42 CT4 HT41 109.470 3.000
RHS CT1 CT3 HT33 109.470 3.000
RHS CT1 CT3 HT32 109.470 3.000
RHS CT1 CT3 HT31 109.470 3.000
RHS HT33 CT3 HT32 109.470 3.000
RHS HT33 CT3 HT31 109.470 3.000
RHS HT32 CT3 HT31 109.470 3.000
RHS CT1 CT2 HT23 109.470 3.000
RHS CT1 CT2 HT22 109.470 3.000
RHS CT1 CT2 HT21 109.470 3.000
RHS HT23 CT2 HT22 109.470 3.000
RHS HT23 CT2 HT21 109.470 3.000
RHS HT22 CT2 HT21 109.470 3.000
RHS "C2'" "C'" "O'" 120.500 3.000
RHS "C2'" "C'" "N'" 120.000 3.000
RHS "O'" "C'" "N'" 123.000 3.000
RHS "C'" "N'" "HN'2" 120.000 3.000
RHS "C'" "N'" "HN'1" 120.000 3.000
RHS "HN'2" "N'" "HN'1" 120.000 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
RHS CONST_1 O C N C3 0.000 0.000 0
RHS var_1 C N C3 C4 150.048 20.000 3
RHS var_2 N C3 C2 C1 59.996 20.000 3
RHS var_3 C3 C2 C1 H11 179.981 20.000 3
RHS var_4 N C3 C4 C5 -59.936 20.000 3
RHS var_5 C3 C4 C5 H51 -179.980 20.000 3
RHS var_6 O C "C1'" "C2'" -16.656 20.000 3
RHS var_7 C "C1'" "C2'" "C'" 161.030 20.000 3
RHS var_8 "C1'" "C2'" CT1 CT2 54.736 20.000 1
RHS var_9 "C2'" CT1 CT4 HT41 64.680 20.000 1
RHS var_10 "C2'" CT1 CT3 HT31 -54.008 20.000 1
RHS var_11 "C2'" CT1 CT2 HT21 172.687 20.000 1
RHS var_12 "C1'" "C2'" "C'" "N'" -148.203 20.000 3
RHS CONST_2 "C2'" "C'" "N'" "HN'1" 0.000 0.000 0
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
RHS chir_01 "C2'" "C'" CT1 "C1'" negativ
RHS chir_02 CT1 "C2'" CT2 CT3 negativ
RHS chir_03 C3 N C4 C2 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
RHS plan-1 "N'" 0.020
RHS plan-1 "C'" 0.020
RHS plan-1 "HN'1" 0.020
RHS plan-1 "HN'2" 0.020
RHS plan-2 "C'" 0.020
RHS plan-2 "N'" 0.020
RHS plan-2 "O'" 0.020
RHS plan-2 "C2'" 0.020
RHS plan-2 "HN'2" 0.020
RHS plan-2 "HN'1" 0.020
RHS plan-3 C 0.020
RHS plan-3 "C1'" 0.020
RHS plan-3 O 0.020
RHS plan-3 N 0.020
RHS plan-3 HN 0.020
RHS plan-4 N 0.020
RHS plan-4 C 0.020
RHS plan-4 C3 0.020
RHS plan-4 HN 0.020
# ------------------------------------------------------
|
