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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
2VA 2VA '2'-(L-VALYL)AMINO-2'-DEOXYADENOSINE ' non-polymer 49 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2VA
#
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
2VA O O O 0.000 0.000 0.000 0.000
2VA C C C 0.000 -0.647 0.508 -0.891
2VA CA C CH1 0.000 -0.129 1.737 -1.593
2VA HA H H 0.000 -0.960 2.431 -1.778
2VA N N NH2 0.000 0.879 2.393 -0.751
2VA H2 H H 0.000 0.740 3.346 -0.435
2VA H H H 0.000 1.720 1.897 -0.479
2VA CB C CH1 0.000 0.505 1.333 -2.926
2VA HB H H 0.000 -0.249 0.842 -3.556
2VA CG1 C CH3 0.000 1.663 0.366 -2.669
2VA HG13 H H 0.000 2.391 0.838 -2.061
2VA HG12 H H 0.000 1.300 -0.498 -2.176
2VA HG11 H H 0.000 2.103 0.086 -3.591
2VA CG2 C CH3 0.000 1.032 2.580 -3.639
2VA HG23 H H 0.000 0.231 3.251 -3.817
2VA HG22 H H 0.000 1.759 3.055 -3.032
2VA HG21 H H 0.000 1.471 2.302 -4.562
2VA NAZ N NH1 0.000 -1.830 -0.027 -1.254
2VA HAZ H H 0.000 -2.369 0.396 -1.995
2VA "C2'" C CH1 0.000 -2.334 -1.221 -0.572
2VA "H2'" H H 0.000 -2.047 -1.216 0.489
2VA "C1'" C CH1 0.000 -3.872 -1.339 -0.727
2VA "H1'" H H 0.000 -4.187 -1.001 -1.724
2VA "O4'" O O2 0.000 -4.118 -2.754 -0.570
2VA "C4'" C CH1 0.000 -3.061 -3.444 -1.258
2VA "H4'" H H 0.000 -3.371 -3.668 -2.289
2VA "C5'" C CH2 0.000 -2.717 -4.741 -0.525
2VA "H5'1" H H 0.000 -2.513 -4.522 0.525
2VA "H5'2" H H 0.000 -1.833 -5.193 -0.980
2VA "O5'" O OH1 0.000 -3.819 -5.647 -0.619
2VA "H5'" H H 0.000 -3.602 -6.467 -0.156
2VA "C3'" C CH1 0.000 -1.836 -2.509 -1.271
2VA "H3'" H H 0.000 -1.005 -2.956 -0.707
2VA "O3'" O OH1 0.000 -1.433 -2.225 -2.613
2VA H1 H H 0.000 -1.125 -3.039 -3.035
2VA N9 N NR5 0.000 -4.561 -0.577 0.317
2VA C4 C CR56 0.000 -4.930 0.743 0.248
2VA N3 N NRD6 0.000 -4.831 1.698 -0.670
2VA C2 C CR16 0.000 -5.303 2.905 -0.436
2VA HC2 H H 0.000 -5.202 3.662 -1.204
2VA N1 N NRD6 0.000 -5.896 3.227 0.699
2VA C6 C CR6 0.000 -6.046 2.335 1.673
2VA N6 N NH2 0.000 -6.669 2.682 2.860
2VA HN62 H H 0.000 -7.019 3.624 3.002
2VA HN61 H H 0.000 -6.781 1.998 3.601
2VA C5 C CR56 0.000 -5.558 1.033 1.471
2VA N7 N NRD5 0.000 -5.532 -0.101 2.213
2VA C8 C CR15 0.000 -4.947 -1.047 1.537
2VA H8 H H 0.000 -4.791 -2.058 1.891
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
2VA O n/a C START
2VA C O NAZ .
2VA CA C CB .
2VA HA CA . .
2VA N CA H .
2VA H2 N . .
2VA H N . .
2VA CB CA CG2 .
2VA HB CB . .
2VA CG1 CB HG11 .
2VA HG13 CG1 . .
2VA HG12 CG1 . .
2VA HG11 CG1 . .
2VA CG2 CB HG21 .
2VA HG23 CG2 . .
2VA HG22 CG2 . .
2VA HG21 CG2 . .
2VA NAZ C "C2'" .
2VA HAZ NAZ . .
2VA "C2'" NAZ "C1'" .
2VA "H2'" "C2'" . .
2VA "C1'" "C2'" N9 .
2VA "H1'" "C1'" . .
2VA "O4'" "C1'" "C4'" .
2VA "C4'" "O4'" "C3'" .
2VA "H4'" "C4'" . .
2VA "C5'" "C4'" "O5'" .
2VA "H5'1" "C5'" . .
2VA "H5'2" "C5'" . .
2VA "O5'" "C5'" "H5'" .
2VA "H5'" "O5'" . .
2VA "C3'" "C4'" "O3'" .
2VA "H3'" "C3'" . .
2VA "O3'" "C3'" H1 .
2VA H1 "O3'" . .
2VA N9 "C1'" C4 .
2VA C4 N9 N3 .
2VA N3 C4 C2 .
2VA C2 N3 N1 .
2VA HC2 C2 . .
2VA N1 C2 C6 .
2VA C6 N1 C5 .
2VA N6 C6 HN61 .
2VA HN62 N6 . .
2VA HN61 N6 . .
2VA C5 C6 N7 .
2VA N7 C5 C8 .
2VA C8 N7 H8 .
2VA H8 C8 . END
2VA "C2'" "C3'" . ADD
2VA N9 C8 . ADD
2VA C5 C4 . ADD
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
2VA CG2 CB single 1.524 0.020
2VA HG21 CG2 single 1.059 0.020
2VA HG22 CG2 single 1.059 0.020
2VA HG23 CG2 single 1.059 0.020
2VA CG1 CB single 1.524 0.020
2VA CB CA single 1.524 0.020
2VA HB CB single 1.099 0.020
2VA HG11 CG1 single 1.059 0.020
2VA HG12 CG1 single 1.059 0.020
2VA HG13 CG1 single 1.059 0.020
2VA N CA single 1.450 0.020
2VA CA C single 1.500 0.020
2VA HA CA single 1.099 0.020
2VA H N single 1.010 0.020
2VA H2 N single 1.010 0.020
2VA C O double 1.220 0.020
2VA NAZ C single 1.330 0.020
2VA "C2'" NAZ single 1.450 0.020
2VA HAZ NAZ single 1.010 0.020
2VA "C2'" "C3'" single 1.524 0.020
2VA "C1'" "C2'" single 1.524 0.020
2VA "H2'" "C2'" single 1.099 0.020
2VA "O3'" "C3'" single 1.432 0.020
2VA "C3'" "C4'" single 1.524 0.020
2VA "H3'" "C3'" single 1.099 0.020
2VA H1 "O3'" single 0.967 0.020
2VA "C5'" "C4'" single 1.524 0.020
2VA "C4'" "O4'" single 1.426 0.020
2VA "H4'" "C4'" single 1.099 0.020
2VA "O5'" "C5'" single 1.432 0.020
2VA "H5'1" "C5'" single 1.092 0.020
2VA "H5'2" "C5'" single 1.092 0.020
2VA "H5'" "O5'" single 0.967 0.020
2VA "O4'" "C1'" single 1.426 0.020
2VA N9 "C1'" single 1.485 0.020
2VA "H1'" "C1'" single 1.099 0.020
2VA N9 C8 single 1.337 0.020
2VA C4 N9 single 1.337 0.020
2VA C8 N7 double 1.350 0.020
2VA H8 C8 single 1.083 0.020
2VA N7 C5 single 1.350 0.020
2VA C5 C4 double 1.490 0.020
2VA C5 C6 single 1.490 0.020
2VA N3 C4 single 1.355 0.020
2VA C2 N3 double 1.337 0.020
2VA N1 C2 single 1.337 0.020
2VA HC2 C2 single 1.083 0.020
2VA C6 N1 double 1.350 0.020
2VA N6 C6 single 1.355 0.020
2VA HN61 N6 single 1.010 0.020
2VA HN62 N6 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
2VA O C CA 120.500 3.000
2VA O C NAZ 123.000 3.000
2VA CA C NAZ 116.500 3.000
2VA C CA HA 108.810 3.000
2VA C CA N 109.470 3.000
2VA C CA CB 109.470 3.000
2VA HA CA N 109.470 3.000
2VA HA CA CB 108.340 3.000
2VA N CA CB 109.470 3.000
2VA CA N H2 120.000 3.000
2VA CA N H 120.000 3.000
2VA H2 N H 120.000 3.000
2VA CA CB HB 108.340 3.000
2VA CA CB CG1 111.000 3.000
2VA CA CB CG2 111.000 3.000
2VA HB CB CG1 108.340 3.000
2VA HB CB CG2 108.340 3.000
2VA CG1 CB CG2 111.000 3.000
2VA CB CG1 HG13 109.470 3.000
2VA CB CG1 HG12 109.470 3.000
2VA CB CG1 HG11 109.470 3.000
2VA HG13 CG1 HG12 109.470 3.000
2VA HG13 CG1 HG11 109.470 3.000
2VA HG12 CG1 HG11 109.470 3.000
2VA CB CG2 HG23 109.470 3.000
2VA CB CG2 HG22 109.470 3.000
2VA CB CG2 HG21 109.470 3.000
2VA HG23 CG2 HG22 109.470 3.000
2VA HG23 CG2 HG21 109.470 3.000
2VA HG22 CG2 HG21 109.470 3.000
2VA C NAZ HAZ 120.000 3.000
2VA C NAZ "C2'" 121.500 3.000
2VA HAZ NAZ "C2'" 118.500 3.000
2VA NAZ "C2'" "H2'" 108.550 3.000
2VA NAZ "C2'" "C1'" 110.000 3.000
2VA NAZ "C2'" "C3'" 110.000 3.000
2VA "H2'" "C2'" "C1'" 108.340 3.000
2VA "H2'" "C2'" "C3'" 108.340 3.000
2VA "C1'" "C2'" "C3'" 111.000 3.000
2VA "C2'" "C1'" "H1'" 108.340 3.000
2VA "C2'" "C1'" "O4'" 109.470 3.000
2VA "C2'" "C1'" N9 109.470 3.000
2VA "H1'" "C1'" "O4'" 109.470 3.000
2VA "H1'" "C1'" N9 109.470 3.000
2VA "O4'" "C1'" N9 109.470 3.000
2VA "C1'" "O4'" "C4'" 111.800 3.000
2VA "O4'" "C4'" "H4'" 109.470 3.000
2VA "O4'" "C4'" "C5'" 109.470 3.000
2VA "O4'" "C4'" "C3'" 109.470 3.000
2VA "H4'" "C4'" "C5'" 108.340 3.000
2VA "H4'" "C4'" "C3'" 108.340 3.000
2VA "C5'" "C4'" "C3'" 111.000 3.000
2VA "C4'" "C5'" "H5'1" 109.470 3.000
2VA "C4'" "C5'" "H5'2" 109.470 3.000
2VA "C4'" "C5'" "O5'" 109.470 3.000
2VA "H5'1" "C5'" "H5'2" 107.900 3.000
2VA "H5'1" "C5'" "O5'" 109.470 3.000
2VA "H5'2" "C5'" "O5'" 109.470 3.000
2VA "C5'" "O5'" "H5'" 109.470 3.000
2VA "C4'" "C3'" "H3'" 108.340 3.000
2VA "C4'" "C3'" "O3'" 109.470 3.000
2VA "C4'" "C3'" "C2'" 111.000 3.000
2VA "H3'" "C3'" "O3'" 109.470 3.000
2VA "H3'" "C3'" "C2'" 108.340 3.000
2VA "O3'" "C3'" "C2'" 109.470 3.000
2VA "C3'" "O3'" H1 109.470 3.000
2VA "C1'" N9 C4 126.000 3.000
2VA "C1'" N9 C8 126.000 3.000
2VA C4 N9 C8 108.000 3.000
2VA N9 C4 N3 132.000 3.000
2VA N9 C4 C5 108.000 3.000
2VA N3 C4 C5 120.000 3.000
2VA C4 N3 C2 120.000 3.000
2VA N3 C2 HC2 120.000 3.000
2VA N3 C2 N1 120.000 3.000
2VA HC2 C2 N1 120.000 3.000
2VA C2 N1 C6 120.000 3.000
2VA N1 C6 N6 120.000 3.000
2VA N1 C6 C5 120.000 3.000
2VA N6 C6 C5 120.000 3.000
2VA C6 N6 HN62 120.000 3.000
2VA C6 N6 HN61 120.000 3.000
2VA HN62 N6 HN61 120.000 3.000
2VA C6 C5 N7 132.000 3.000
2VA C6 C5 C4 120.000 3.000
2VA N7 C5 C4 108.000 3.000
2VA C5 N7 C8 108.000 3.000
2VA N7 C8 H8 126.000 3.000
2VA N7 C8 N9 108.000 3.000
2VA H8 C8 N9 126.000 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
2VA var_1 O C CA CB 100.063 20.000 3
2VA var_2 C CA N H 60.003 20.000 1
2VA var_3 C CA CB CG2 -179.989 20.000 3
2VA var_4 CA CB CG1 HG11 -179.964 20.000 3
2VA var_5 CA CB CG2 HG21 -179.994 20.000 3
2VA CONST_1 O C NAZ "C2'" 0.000 0.000 0
2VA var_6 C NAZ "C2'" "C1'" 157.908 20.000 3
2VA var_7 NAZ "C2'" "C3'" "C4'" -150.000 20.000 3
2VA var_8 NAZ "C2'" "C1'" N9 -90.000 20.000 3
2VA var_9 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
2VA var_10 "C1'" "O4'" "C4'" "C3'" 30.000 20.000 1
2VA var_11 "O4'" "C4'" "C5'" "O5'" 67.084 20.000 3
2VA var_12 "C4'" "C5'" "O5'" "H5'" 179.986 20.000 1
2VA var_13 "O4'" "C4'" "C3'" "O3'" -120.000 20.000 3
2VA var_14 "C4'" "C3'" "O3'" H1 -65.154 20.000 1
2VA var_15 "C2'" "C1'" N9 C4 89.152 20.000 1
2VA CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
2VA CONST_3 "C1'" N9 C4 N3 0.000 0.000 0
2VA CONST_4 N9 C4 N3 C2 180.000 0.000 0
2VA CONST_5 C4 N3 C2 N1 0.000 0.000 0
2VA CONST_6 N3 C2 N1 C6 0.000 0.000 0
2VA CONST_7 C2 N1 C6 C5 0.000 0.000 0
2VA CONST_8 N1 C6 N6 HN61 -179.983 0.000 0
2VA CONST_9 N1 C6 C5 N7 180.000 0.000 0
2VA CONST_10 C6 C5 C4 N9 180.000 0.000 0
2VA CONST_11 C6 C5 N7 C8 180.000 0.000 0
2VA CONST_12 C5 N7 C8 N9 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
2VA chir_01 CB CG2 CG1 CA negativ
2VA chir_02 CA CB N C positiv
2VA chir_03 "C2'" NAZ "C3'" "C1'" positiv
2VA chir_04 "C3'" "C2'" "O3'" "C4'" positiv
2VA chir_05 "C4'" "C3'" "C5'" "O4'" negativ
2VA chir_06 "C1'" "C2'" "O4'" N9 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
2VA plan-1 N 0.020
2VA plan-1 CA 0.020
2VA plan-1 H 0.020
2VA plan-1 H2 0.020
2VA plan-2 C 0.020
2VA plan-2 CA 0.020
2VA plan-2 O 0.020
2VA plan-2 NAZ 0.020
2VA plan-2 HAZ 0.020
2VA plan-3 NAZ 0.020
2VA plan-3 C 0.020
2VA plan-3 "C2'" 0.020
2VA plan-3 HAZ 0.020
2VA plan-4 N9 0.020
2VA plan-4 "C1'" 0.020
2VA plan-4 C8 0.020
2VA plan-4 C4 0.020
2VA plan-4 N7 0.020
2VA plan-4 H8 0.020
2VA plan-4 C5 0.020
2VA plan-4 C6 0.020
2VA plan-4 N3 0.020
2VA plan-4 C2 0.020
2VA plan-4 N1 0.020
2VA plan-4 HC2 0.020
2VA plan-4 N6 0.020
2VA plan-4 HN62 0.020
2VA plan-4 HN61 0.020
2VA plan-5 N6 0.020
2VA plan-5 C6 0.020
2VA plan-5 HN61 0.020
2VA plan-5 HN62 0.020
# ------------------------------------------------------
|
