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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
39B 39B '(S)-2,4-DIAMINO-5-((7,8-DICARBAUNDEC' non-polymer 41 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_39B
#
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
39B "N4'" N NH2 0.000 0.000 0.000 0.000
39B "H4'1" H H 0.000 -0.711 0.610 -0.388
39B "H4'2" H H 0.000 0.087 -0.083 1.007
39B C4 C CR6 0.000 0.837 -0.707 -0.830
39B N3 N NRD6 0.000 0.264 -1.286 -1.885
39B C2 C CR6 0.000 1.022 -1.963 -2.739
39B "N2'" N NH2 0.000 0.425 -2.612 -3.755
39B "H2'2" H H 0.000 -0.580 -2.680 -3.783
39B "H2'1" H H 0.000 0.985 -3.027 -4.483
39B C5 C CR6 0.000 2.248 -0.812 -0.554
39B C6 C CR6 0.000 2.984 -1.541 -1.457
39B "C6'" C CH3 0.000 4.482 -1.804 -1.346
39B "H6'3" H H 0.000 4.650 -2.831 -1.141
39B "H6'2" H H 0.000 4.960 -1.547 -2.257
39B "H6'1" H H 0.000 4.891 -1.220 -0.560
39B N1 N NRD6 0.000 2.362 -2.126 -2.581
39B "C5'" C CH2 0.000 2.886 -0.231 0.695
39B "H5'1" H H 0.000 3.600 -0.992 1.017
39B "H5'2" H H 0.000 2.069 -0.171 1.417
39B C1C C C 0.000 3.586 1.121 0.604
39B B6 B B 0.000 4.038 1.841 2.118
39B HB6 H H 0.000 3.859 1.375 3.136
39B B11 B B 0.000 3.983 3.566 1.780
39B HB11 H H 0.000 3.776 4.331 2.589
39B B5 B B 0.000 2.735 2.511 1.161
39B HB5 H H 0.000 1.684 2.472 1.583
39B B12 B B 0.000 5.139 3.876 0.457
39B HB12 H H 0.000 5.707 4.856 0.401
39B B7 B B 0.000 5.515 2.679 1.709
39B HB7 H H 0.000 6.391 2.779 2.421
39B B9 B B 0.000 4.575 3.086 -0.994
39B HB9A H H 0.000 4.407 1.970 -1.104
39B HB9 H H 0.000 4.462 3.585 -2.005
39B B8 B B 0.000 5.873 2.323 0.017
39B HB8 H H 0.000 -27.176 -0.760 0.639
39B C2C C C 0.000 5.104 1.210 0.920
39B H2C H H 0.000 5.589 0.361 1.127
39B B10 B B 0.000 3.382 3.758 0.137
39B HB10 H H 0.000 2.766 4.651 -0.191
39B B4 B B 0.000 3.118 2.155 -0.510
39B HB4 H H 0.000 2.335 1.918 -1.295
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
39B "N4'" n/a C4 START
39B "H4'1" "N4'" . .
39B "H4'2" "N4'" . .
39B C4 "N4'" C5 .
39B N3 C4 C2 .
39B C2 N3 "N2'" .
39B "N2'" C2 "H2'1" .
39B "H2'2" "N2'" . .
39B "H2'1" "N2'" . .
39B C5 C4 "C5'" .
39B C6 C5 N1 .
39B "C6'" C6 "H6'1" .
39B "H6'3" "C6'" . .
39B "H6'2" "C6'" . .
39B "H6'1" "C6'" . .
39B N1 C6 . .
39B "C5'" C5 C1C .
39B "H5'1" "C5'" . .
39B "H5'2" "C5'" . .
39B C1C "C5'" B6 .
39B B6 C1C B11 .
39B HB6 B6 . .
39B B11 B6 B12 .
39B HB11 B11 . .
39B B5 B11 HB5 .
39B HB5 B5 . .
39B B12 B11 B10 .
39B HB12 B12 . .
39B B7 B12 HB7 .
39B HB7 B7 . .
39B B9 B12 HB9 .
39B HB9A B9 . .
39B HB9 B9 . .
39B B8 B12 C2C .
39B HB8 B8 . .
39B C2C B8 H2C .
39B H2C C2C . .
39B B10 B12 B4 .
39B HB10 B10 . .
39B B4 B10 HB4 .
39B HB4 B4 . END
39B N1 C2 . ADD
39B C1C C2C . ADD
39B C1C B4 . ADD
39B C1C B5 . ADD
39B C2C B6 . ADD
39B C2C B7 . ADD
39B B4 B5 . ADD
39B B5 B6 . ADD
39B B5 B10 . ADD
39B B6 B7 . ADD
39B B7 B8 . ADD
39B B7 B11 . ADD
39B B8 HB9 . ADD
39B B9 B10 . ADD
39B B10 B11 . 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
39B N1 C2 single 1.350 0.020
39B C2 N3 double 1.350 0.020
39B N3 C4 single 1.350 0.020
39B C5 C4 double 1.487 0.020
39B N1 C6 double 1.350 0.020
39B C6 C5 single 1.487 0.020
39B "N2'" C2 single 1.355 0.020
39B C4 "N4'" single 1.355 0.020
39B "C6'" C6 single 1.506 0.020
39B "C5'" C5 single 1.511 0.020
39B C1C "C5'" single 1.510 0.020
39B C1C C2C single 1.460 0.020
39B C1C B4 single 1.465 0.020
39B C1C B5 single 1.465 0.020
39B B4 B5 single 1.600 0.020
39B B6 C1C single 1.465 0.020
39B C2C B6 single 1.465 0.020
39B B5 B6 single 1.600 0.020
39B C2C B7 single 1.465 0.020
39B B6 B7 single 1.600 0.020
39B C2C B8 single 1.465 0.020
39B B7 B8 single 1.600 0.020
39B B9 B10 single 1.600 0.020
39B B4 B10 single 1.600 0.020
39B B5 B10 single 1.600 0.020
39B B10 B11 single 1.600 0.020
39B B5 B11 single 1.600 0.020
39B B11 B6 single 1.600 0.020
39B B7 B11 single 1.600 0.020
39B B8 B12 single 1.600 0.020
39B B9 B12 single 1.600 0.020
39B B10 B12 single 1.600 0.020
39B B12 B11 single 1.600 0.020
39B B7 B12 single 1.600 0.020
39B "H2'1" "N2'" single 1.010 0.020
39B "H2'2" "N2'" single 1.010 0.020
39B "H4'1" "N4'" single 1.010 0.020
39B "H4'2" "N4'" single 1.010 0.020
39B "H5'1" "C5'" single 1.092 0.020
39B "H5'2" "C5'" single 1.092 0.020
39B "H6'1" "C6'" single 1.059 0.020
39B "H6'2" "C6'" single 1.059 0.020
39B "H6'3" "C6'" single 1.059 0.020
39B HB4 B4 single 1.133 0.020
39B HB5 B5 single 1.133 0.020
39B HB6 B6 single 1.133 0.020
39B HB7 B7 single 1.133 0.020
39B B8 HB9 single 1.133 0.020
39B HB9 B9 single 1.133 0.020
39B HB10 B10 single 1.133 0.020
39B H2C C2C single 0.998 0.020
39B HB8 B8 single 1.133 0.020
39B HB9A B9 single 1.133 0.020
39B HB11 B11 single 1.133 0.020
39B HB12 B12 single 1.133 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
39B "H4'1" "N4'" "H4'2" 120.000 3.000
39B "H4'1" "N4'" C4 120.000 3.000
39B "H4'2" "N4'" C4 120.000 3.000
39B "N4'" C4 N3 120.000 3.000
39B "N4'" C4 C5 120.000 3.000
39B N3 C4 C5 120.000 3.000
39B C4 N3 C2 120.000 3.000
39B N3 C2 "N2'" 120.000 3.000
39B N3 C2 N1 120.000 3.000
39B "N2'" C2 N1 120.000 3.000
39B C2 "N2'" "H2'2" 120.000 3.000
39B C2 "N2'" "H2'1" 120.000 3.000
39B "H2'2" "N2'" "H2'1" 120.000 3.000
39B C4 C5 C6 120.000 3.000
39B C4 C5 "C5'" 120.000 3.000
39B C6 C5 "C5'" 120.000 3.000
39B C5 C6 "C6'" 120.000 3.000
39B C5 C6 N1 120.000 3.000
39B "C6'" C6 N1 120.000 3.000
39B C6 "C6'" "H6'3" 109.470 3.000
39B C6 "C6'" "H6'2" 109.470 3.000
39B C6 "C6'" "H6'1" 109.470 3.000
39B "H6'3" "C6'" "H6'2" 109.470 3.000
39B "H6'3" "C6'" "H6'1" 109.470 3.000
39B "H6'2" "C6'" "H6'1" 109.470 3.000
39B C6 N1 C2 120.000 3.000
39B C5 "C5'" "H5'1" 109.470 3.000
39B C5 "C5'" "H5'2" 109.470 3.000
39B C5 "C5'" C1C 109.470 3.000
39B "H5'1" "C5'" "H5'2" 107.900 3.000
39B "H5'1" "C5'" C1C 109.470 3.000
39B "H5'2" "C5'" C1C 109.470 3.000
39B "C5'" C1C B6 120.000 3.000
39B "C5'" C1C C2C 120.000 3.000
39B "C5'" C1C B4 120.000 3.000
39B "C5'" C1C B5 120.000 3.000
39B C2C C1C B4 120.000 3.000
39B C2C C1C B5 120.000 3.000
39B B4 C1C B5 66.196 3.000
39B B6 C1C C2C 60.113 3.000
39B B6 C1C B4 120.000 3.000
39B B6 C1C B5 66.196 3.000
39B C1C B6 HB6 120.000 3.000
39B C1C B6 B11 120.000 3.000
39B C1C B6 C2C 59.774 3.000
39B C1C B6 B5 56.902 3.000
39B C1C B6 B7 120.000 3.000
39B HB6 B6 B11 120.000 3.000
39B C2C B6 B5 120.000 3.000
39B C2C B6 B7 56.902 3.000
39B B5 B6 B7 120.000 3.000
39B HB6 B6 C2C 120.000 3.000
39B B11 B6 C2C 120.000 3.000
39B HB6 B6 B5 120.000 3.000
39B B11 B6 B5 60.000 3.000
39B HB6 B6 B7 120.000 3.000
39B B11 B6 B7 60.000 3.000
39B B6 B11 HB11 120.000 3.000
39B B6 B11 B5 60.000 3.000
39B B6 B11 B12 120.000 3.000
39B B6 B11 B7 60.000 3.000
39B B6 B11 B10 120.000 3.000
39B HB11 B11 B5 120.000 3.000
39B HB11 B11 B12 120.000 3.000
39B B5 B11 B12 120.000 3.000
39B B7 B11 B10 120.000 3.000
39B HB11 B11 B7 120.000 3.000
39B B5 B11 B7 120.000 3.000
39B B12 B11 B7 60.000 3.000
39B HB11 B11 B10 120.000 3.000
39B B5 B11 B10 60.000 3.000
39B B12 B11 B10 60.000 3.000
39B B11 B5 HB5 120.000 3.000
39B B11 B5 C1C 120.000 3.000
39B B11 B5 B4 120.000 3.000
39B B11 B5 B6 60.000 3.000
39B B11 B5 B10 60.000 3.000
39B C1C B5 B4 56.902 3.000
39B C1C B5 B6 56.902 3.000
39B B4 B5 B6 120.000 3.000
39B C1C B5 B10 120.000 3.000
39B B4 B5 B10 60.000 3.000
39B B6 B5 B10 120.000 3.000
39B HB5 B5 C1C 120.000 3.000
39B HB5 B5 B4 120.000 3.000
39B HB5 B5 B6 120.000 3.000
39B HB5 B5 B10 120.000 3.000
39B B11 B12 HB12 120.000 3.000
39B B11 B12 B7 60.000 3.000
39B B11 B12 B8 120.000 3.000
39B B11 B12 B9 120.000 3.000
39B B11 B12 B10 60.000 3.000
39B HB12 B12 B7 120.000 3.000
39B HB12 B12 B8 120.000 3.000
39B B7 B12 B8 60.000 3.000
39B HB12 B12 B9 120.000 3.000
39B B7 B12 B9 120.000 3.000
39B B8 B12 B9 120.000 3.000
39B HB12 B12 B10 120.000 3.000
39B B7 B12 B10 120.000 3.000
39B B8 B12 B10 120.000 3.000
39B B9 B12 B10 60.000 3.000
39B B12 B7 HB7 120.000 3.000
39B B12 B7 C2C 120.000 3.000
39B B12 B7 B6 120.000 3.000
39B B12 B7 B8 60.000 3.000
39B B12 B7 B11 60.000 3.000
39B C2C B7 B6 56.902 3.000
39B C2C B7 B8 56.902 3.000
39B B6 B7 B8 120.000 3.000
39B C2C B7 B11 120.000 3.000
39B B6 B7 B11 60.000 3.000
39B B8 B7 B11 120.000 3.000
39B HB7 B7 C2C 120.000 3.000
39B HB7 B7 B6 120.000 3.000
39B HB7 B7 B8 120.000 3.000
39B HB7 B7 B11 120.000 3.000
39B B12 B8 HB8 120.000 3.000
39B B12 B8 C2C 120.000 3.000
39B B12 B8 B7 60.000 3.000
39B B12 B8 HB9 120.000 3.000
39B HB8 B8 C2C 120.000 3.000
39B B7 B8 HB9 120.000 3.000
39B HB8 B8 B7 120.000 3.000
39B C2C B8 B7 56.902 3.000
39B HB8 B8 HB9 120.000 3.000
39B C2C B8 HB9 120.000 3.000
39B B8 C2C H2C 120.000 3.000
39B B8 C2C C1C 120.000 3.000
39B B8 C2C B6 120.000 3.000
39B B8 C2C B7 66.196 3.000
39B C1C C2C B6 60.113 3.000
39B C1C C2C B7 120.000 3.000
39B B6 C2C B7 66.196 3.000
39B H2C C2C C1C 120.000 3.000
39B H2C C2C B6 120.000 3.000
39B H2C C2C B7 120.000 3.000
39B B12 B9 HB9A 120.000 3.000
39B B12 B9 HB9 120.000 3.000
39B B12 B9 B10 60.000 3.000
39B HB9A B9 HB9 120.000 3.000
39B HB9A B9 B10 120.000 3.000
39B HB9 B9 B10 120.000 3.000
39B B9 HB9 B8 109.500 3.000
39B B12 B10 HB10 120.000 3.000
39B B12 B10 B4 120.000 3.000
39B B12 B10 B5 120.000 3.000
39B B12 B10 B9 60.000 3.000
39B B12 B10 B11 60.000 3.000
39B HB10 B10 B4 120.000 3.000
39B B5 B10 B9 120.000 3.000
39B B5 B10 B11 60.000 3.000
39B B9 B10 B11 120.000 3.000
39B HB10 B10 B5 120.000 3.000
39B B4 B10 B5 60.000 3.000
39B HB10 B10 B9 120.000 3.000
39B B4 B10 B9 120.000 3.000
39B HB10 B10 B11 120.000 3.000
39B B4 B10 B11 120.000 3.000
39B B10 B4 HB4 120.000 3.000
39B B10 B4 C1C 120.000 3.000
39B B10 B4 B5 60.000 3.000
39B C1C B4 B5 56.902 3.000
39B HB4 B4 C1C 120.000 3.000
39B HB4 B4 B5 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
39B CONST_1 "H4'2" "N4'" C4 C5 -42.796 0.000 0
39B CONST_2 "N4'" C4 N3 C2 180.000 0.000 0
39B CONST_3 C4 N3 C2 "N2'" 180.000 0.000 0
39B CONST_4 N3 C2 "N2'" "H2'1" 171.836 0.000 0
39B CONST_5 "N4'" C4 C5 "C5'" 0.000 0.000 0
39B CONST_6 C4 C5 C6 N1 0.000 0.000 0
39B var_1 C5 C6 "C6'" "H6'1" -8.815 20.000 1
39B CONST_7 C5 C6 N1 C2 0.000 0.000 0
39B CONST_8 C6 N1 C2 N3 0.000 0.000 0
39B var_2 C4 C5 "C5'" C1C -98.791 20.000 2
39B var_3 C5 "C5'" C1C B6 169.561 20.000 3
39B var_4 "C5'" C1C C2C B8 150.000 20.000 1
39B var_5 "C5'" C1C B4 B10 150.000 20.000 1
39B var_6 "C5'" C1C B5 B11 147.997 20.000 1
39B var_7 "C5'" C1C B6 B11 -150.973 20.000 1
39B var_8 C1C B6 B7 B12 60.492 20.000 1
39B var_9 C1C B6 B11 B12 -59.397 20.000 1
39B var_10 B6 B11 B5 C1C -30.000 20.000 1
39B var_11 B11 B5 B6 C1C -131.187 20.000 1
39B var_12 B11 B5 B10 B12 30.000 20.000 1
39B var_13 B6 B11 B12 B10 90.000 20.000 1
39B var_14 B11 B12 B7 C2C 99.450 20.000 1
39B var_15 B12 B7 B11 B6 150.000 20.000 1
39B var_16 B11 B12 B8 C2C 4.508 20.000 1
39B var_17 B12 B8 HB9 B9 64.498 20.000 1
39B var_18 B12 B8 C2C C1C 62.722 20.000 1
39B var_19 B8 C2C B6 C1C 104.201 20.000 1
39B var_20 B8 C2C B7 B12 30.000 20.000 1
39B var_21 B11 B12 B9 B10 30.000 20.000 1
39B var_22 B12 B9 HB9 B8 -66.270 20.000 1
39B var_23 B11 B12 B10 B4 -101.087 20.000 1
39B var_24 B12 B10 B11 B6 -90.000 20.000 1
39B var_25 B12 B10 B4 C1C 60.000 20.000 1
39B var_26 B10 B4 B5 B11 -39.001 20.000 1
39B var_1 B5 B10 B9 B12 60.000 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
39B chir_01 C1C "C5'" C2C B4 negativ
39B chir_02 C2C C1C B6 B7 positiv
39B chir_03 B4 C1C B5 B10 negativ
39B chir_04 B5 C1C B4 B6 positiv
39B chir_05 B6 C1C C2C B5 negativ
39B chir_06 B7 C2C B6 B8 positiv
39B chir_07 B8 C2C B7 B12 positiv
39B chir_08 B10 B4 B5 B9 negativ
39B chir_09 B11 B5 B6 B7 negativ
39B chir_10 B12 B7 B8 B9 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
39B plan-1 N1 0.020
39B plan-1 C2 0.020
39B plan-1 C6 0.020
39B plan-1 N3 0.020
39B plan-1 C4 0.020
39B plan-1 C5 0.020
39B plan-1 "N2'" 0.020
39B plan-1 "N4'" 0.020
39B plan-1 "C5'" 0.020
39B plan-1 "C6'" 0.020
39B plan-1 "H2'2" 0.020
39B plan-1 "H2'1" 0.020
39B plan-1 "H4'1" 0.020
39B plan-1 "H4'2" 0.020
39B plan-2 "N2'" 0.020
39B plan-2 C2 0.020
39B plan-2 "H2'1" 0.020
39B plan-2 "H2'2" 0.020
39B plan-3 "N4'" 0.020
39B plan-3 C4 0.020
39B plan-3 "H4'1" 0.020
39B plan-3 "H4'2" 0.020
# ------------------------------------------------------
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