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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
NHV NHV '(5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hy' non-polymer 42 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NHV
#
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
NHV O2B O OH1 0.000 0.000 0.000 0.000
NHV H2B H H 0.000 -0.383 -0.426 -0.780
NHV C20 C CH1 0.000 0.702 1.196 -0.397
NHV H20 H H 0.000 0.023 2.040 -0.209
NHV C3B C CH1 0.000 2.034 1.534 0.298
NHV H3B H H 0.000 1.807 2.122 1.198
NHV O3B O OH1 0.000 2.717 0.343 0.708
NHV HB H H 0.000 3.014 -0.144 -0.073
NHV C4B C CH1 0.000 2.959 2.385 -0.611
NHV H4B H H 0.000 3.666 1.708 -1.108
NHV O4B O OH1 0.000 3.710 3.309 0.180
NHV HA H H 0.000 3.437 3.238 1.104
NHV C1B C CR5 0.000 0.913 1.132 -1.895
NHV N1B N NR5 1.000 1.593 2.077 -2.511
NHV C5B C CH1 0.000 2.188 3.165 -1.707
NHV H5B H H 0.000 1.378 3.736 -1.230
NHV C6B C CH2 0.000 3.100 4.147 -2.474
NHV H6B1 H H 0.000 3.669 4.742 -1.757
NHV H6B2 H H 0.000 2.482 4.808 -3.085
NHV O6B O OH1 0.000 3.993 3.428 -3.308
NHV H6B H H 0.000 3.892 3.731 -4.220
NHV N2B N NR15 0.000 0.533 0.180 -2.774
NHV HC H H 0.000 -0.066 -0.648 -2.584
NHV C7B C CR5 0.000 1.099 0.534 -3.962
NHV C8B C CR15 0.000 1.723 1.759 -3.815
NHV H8B H H 0.000 2.213 2.342 -4.585
NHV C7 C CH2 0.000 0.961 -0.203 -5.253
NHV H7C1 H H 0.000 1.184 0.486 -6.071
NHV H7C2 H H 0.000 -0.070 -0.552 -5.344
NHV N1 N NH1 0.000 1.869 -1.343 -5.315
NHV H1 H H 0.000 1.473 -2.264 -5.191
NHV C1 C CR6 0.000 3.227 -1.255 -5.529
NHV C2 C CR16 0.000 4.061 -2.369 -5.259
NHV H2 H H 0.000 3.608 -3.280 -4.889
NHV C3 C CR16 0.000 5.463 -2.338 -5.454
NHV H3 H H 0.000 6.070 -3.207 -5.231
NHV C4 C CR16 0.000 6.055 -1.155 -5.943
NHV H4 H H 0.000 7.125 -1.099 -6.100
NHV C5 C CR16 0.000 5.231 -0.048 -6.225
NHV H5 H H 0.000 5.683 0.859 -6.608
NHV C6 C CR16 0.000 3.826 -0.086 -6.023
NHV H6 H H 0.000 3.220 0.783 -6.248
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
NHV O2B n/a C20 START
NHV H2B O2B . .
NHV C20 O2B C1B .
NHV H20 C20 . .
NHV C3B C20 C4B .
NHV H3B C3B . .
NHV O3B C3B HB .
NHV HB O3B . .
NHV C4B C3B O4B .
NHV H4B C4B . .
NHV O4B C4B HA .
NHV HA O4B . .
NHV C1B C20 N2B .
NHV N1B C1B C5B .
NHV C5B N1B C6B .
NHV H5B C5B . .
NHV C6B C5B O6B .
NHV H6B1 C6B . .
NHV H6B2 C6B . .
NHV O6B C6B H6B .
NHV H6B O6B . .
NHV N2B C1B C7B .
NHV HC N2B . .
NHV C7B N2B C7 .
NHV C8B C7B H8B .
NHV H8B C8B . .
NHV C7 C7B N1 .
NHV H7C1 C7 . .
NHV H7C2 C7 . .
NHV N1 C7 C1 .
NHV H1 N1 . .
NHV C1 N1 C2 .
NHV C2 C1 C3 .
NHV H2 C2 . .
NHV C3 C2 C4 .
NHV H3 C3 . .
NHV C4 C3 C5 .
NHV H4 C4 . .
NHV C5 C4 C6 .
NHV H5 C5 . .
NHV C6 C5 H6 .
NHV H6 C6 . END
NHV C5B C4B . ADD
NHV N1B C8B . ADD
NHV C1 C6 . 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
NHV O6B C6B single 1.432 0.020
NHV C6B C5B single 1.524 0.020
NHV C5B C4B single 1.524 0.020
NHV C5B N1B single 1.485 0.020
NHV O4B C4B single 1.432 0.020
NHV C4B C3B single 1.524 0.020
NHV O3B C3B single 1.432 0.020
NHV C3B C20 single 1.524 0.020
NHV C20 O2B single 1.432 0.020
NHV N1B C8B single 1.337 0.020
NHV N1B C1B double 1.337 0.020
NHV C8B C7B double 1.387 0.020
NHV C7B N2B single 1.340 0.020
NHV C7 C7B single 1.510 0.020
NHV N2B C1B single 1.340 0.020
NHV C1B C20 single 1.480 0.020
NHV N1 C7 single 1.450 0.020
NHV C1 N1 single 1.350 0.020
NHV C1 C6 single 1.390 0.020
NHV C2 C1 double 1.390 0.020
NHV C6 C5 double 1.390 0.020
NHV C5 C4 single 1.390 0.020
NHV C4 C3 double 1.390 0.020
NHV C3 C2 single 1.390 0.020
NHV H6B O6B single 0.967 0.020
NHV H6B1 C6B single 1.092 0.020
NHV H6B2 C6B single 1.092 0.020
NHV H5B C5B single 1.099 0.020
NHV H4B C4B single 1.099 0.020
NHV HA O4B single 0.967 0.020
NHV H3B C3B single 1.099 0.020
NHV HB O3B single 0.967 0.020
NHV H20 C20 single 1.099 0.020
NHV H2B O2B single 0.967 0.020
NHV H8B C8B single 1.083 0.020
NHV HC N2B single 1.040 0.020
NHV H7C1 C7 single 1.092 0.020
NHV H7C2 C7 single 1.092 0.020
NHV H1 N1 single 1.010 0.020
NHV H6 C6 single 1.083 0.020
NHV H2 C2 single 1.083 0.020
NHV H5 C5 single 1.083 0.020
NHV H4 C4 single 1.083 0.020
NHV H3 C3 single 1.083 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
NHV H2B O2B C20 109.470 3.000
NHV O2B C20 H20 109.470 3.000
NHV O2B C20 C3B 109.470 3.000
NHV O2B C20 C1B 109.500 3.000
NHV H20 C20 C3B 108.340 3.000
NHV H20 C20 C1B 109.470 3.000
NHV C3B C20 C1B 109.470 3.000
NHV C20 C3B H3B 108.340 3.000
NHV C20 C3B O3B 109.470 3.000
NHV C20 C3B C4B 111.000 3.000
NHV H3B C3B O3B 109.470 3.000
NHV H3B C3B C4B 108.340 3.000
NHV O3B C3B C4B 109.470 3.000
NHV C3B O3B HB 109.470 3.000
NHV C3B C4B H4B 108.340 3.000
NHV C3B C4B O4B 109.470 3.000
NHV C3B C4B C5B 111.000 3.000
NHV H4B C4B O4B 109.470 3.000
NHV H4B C4B C5B 108.340 3.000
NHV O4B C4B C5B 109.470 3.000
NHV C4B O4B HA 109.470 3.000
NHV C20 C1B N1B 126.000 3.000
NHV C20 C1B N2B 126.000 3.000
NHV N1B C1B N2B 108.000 3.000
NHV C1B N1B C5B 126.000 3.000
NHV C1B N1B C8B 108.000 3.000
NHV C5B N1B C8B 126.000 3.000
NHV N1B C5B H5B 109.470 3.000
NHV N1B C5B C6B 109.470 3.000
NHV N1B C5B C4B 109.470 3.000
NHV H5B C5B C6B 108.340 3.000
NHV H5B C5B C4B 108.340 3.000
NHV C6B C5B C4B 111.000 3.000
NHV C5B C6B H6B1 109.470 3.000
NHV C5B C6B H6B2 109.470 3.000
NHV C5B C6B O6B 109.470 3.000
NHV H6B1 C6B H6B2 107.900 3.000
NHV H6B1 C6B O6B 109.470 3.000
NHV H6B2 C6B O6B 109.470 3.000
NHV C6B O6B H6B 109.470 3.000
NHV C1B N2B HC 126.000 3.000
NHV C1B N2B C7B 108.000 3.000
NHV HC N2B C7B 126.000 3.000
NHV N2B C7B C8B 108.000 3.000
NHV N2B C7B C7 126.000 3.000
NHV C8B C7B C7 126.000 3.000
NHV C7B C8B H8B 126.000 3.000
NHV C7B C8B N1B 108.000 3.000
NHV H8B C8B N1B 126.000 3.000
NHV C7B C7 H7C1 109.470 3.000
NHV C7B C7 H7C2 109.470 3.000
NHV C7B C7 N1 109.500 3.000
NHV H7C1 C7 H7C2 107.900 3.000
NHV H7C1 C7 N1 109.470 3.000
NHV H7C2 C7 N1 109.470 3.000
NHV C7 N1 H1 118.500 3.000
NHV C7 N1 C1 120.000 3.000
NHV H1 N1 C1 120.000 3.000
NHV N1 C1 C2 120.000 3.000
NHV N1 C1 C6 120.000 3.000
NHV C2 C1 C6 120.000 3.000
NHV C1 C2 H2 120.000 3.000
NHV C1 C2 C3 120.000 3.000
NHV H2 C2 C3 120.000 3.000
NHV C2 C3 H3 120.000 3.000
NHV C2 C3 C4 120.000 3.000
NHV H3 C3 C4 120.000 3.000
NHV C3 C4 H4 120.000 3.000
NHV C3 C4 C5 120.000 3.000
NHV H4 C4 C5 120.000 3.000
NHV C4 C5 H5 120.000 3.000
NHV C4 C5 C6 120.000 3.000
NHV H5 C5 C6 120.000 3.000
NHV C5 C6 H6 120.000 3.000
NHV C5 C6 C1 120.000 3.000
NHV H6 C6 C1 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
NHV var_1 H2B O2B C20 C1B -15.779 20.000 1
NHV var_2 O2B C20 C3B C4B 150.000 20.000 3
NHV var_3 C20 C3B O3B HB 67.959 20.000 1
NHV var_4 C20 C3B C4B O4B 150.000 20.000 3
NHV var_5 C3B C4B O4B HA -3.450 20.000 1
NHV var_6 O2B C20 C1B N2B 0.000 20.000 1
NHV CONST_1 C20 C1B N1B C5B 0.000 0.000 0
NHV CONST_2 C1B N1B C8B C7B 0.000 0.000 0
NHV var_7 C1B N1B C5B C6B 180.000 20.000 1
NHV var_8 N1B C5B C4B C3B -60.000 20.000 3
NHV var_9 N1B C5B C6B O6B -45.885 20.000 3
NHV var_10 C5B C6B O6B H6B 123.794 20.000 1
NHV CONST_3 C20 C1B N2B C7B 180.000 0.000 0
NHV CONST_4 C1B N2B C7B C7 180.000 0.000 0
NHV CONST_5 N2B C7B C8B N1B 0.000 0.000 0
NHV var_11 N2B C7B C7 N1 -80.736 20.000 2
NHV var_12 C7B C7 N1 C1 -75.150 20.000 3
NHV var_13 C7 N1 C1 C2 165.024 20.000 1
NHV CONST_6 N1 C1 C6 C5 180.000 0.000 0
NHV CONST_7 N1 C1 C2 C3 180.000 0.000 0
NHV CONST_8 C1 C2 C3 C4 0.000 0.000 0
NHV CONST_9 C2 C3 C4 C5 0.000 0.000 0
NHV CONST_10 C3 C4 C5 C6 0.000 0.000 0
NHV CONST_11 C4 C5 C6 C1 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
NHV chir_01 C5B C6B C4B N1B positiv
NHV chir_02 C4B C5B O4B C3B negativ
NHV chir_03 C3B C4B O3B C20 positiv
NHV chir_04 C20 C3B O2B C1B 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
NHV plan-1 N1B 0.020
NHV plan-1 C5B 0.020
NHV plan-1 C8B 0.020
NHV plan-1 C1B 0.020
NHV plan-1 C7B 0.020
NHV plan-1 N2B 0.020
NHV plan-1 H8B 0.020
NHV plan-1 C7 0.020
NHV plan-1 HC 0.020
NHV plan-1 C20 0.020
NHV plan-2 N1 0.020
NHV plan-2 C7 0.020
NHV plan-2 C1 0.020
NHV plan-2 H1 0.020
NHV plan-3 C1 0.020
NHV plan-3 N1 0.020
NHV plan-3 C6 0.020
NHV plan-3 C2 0.020
NHV plan-3 C5 0.020
NHV plan-3 C4 0.020
NHV plan-3 C3 0.020
NHV plan-3 H6 0.020
NHV plan-3 H5 0.020
NHV plan-3 H4 0.020
NHV plan-3 H3 0.020
NHV plan-3 H2 0.020
NHV plan-3 H1 0.020
# ------------------------------------------------------
|
