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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
VIB VIB '3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLME' non-polymer 35 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VIB
#
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
VIB O1 O OH1 0.000 0.000 0.000 0.000
VIB HO1 H H 0.000 0.643 -0.289 0.662
VIB C7 C CH2 0.000 -1.299 -0.475 0.359
VIB HC71 H H 0.000 -1.575 -0.074 1.337
VIB HC72 H H 0.000 -1.287 -1.566 0.405
VIB C6 C CH2 0.000 -2.317 -0.017 -0.687
VIB HC61 H H 0.000 -2.039 -0.418 -1.664
VIB HC62 H H 0.000 -2.327 1.074 -0.732
VIB C5 C CR5 0.000 -3.687 -0.518 -0.308
VIB S1 S S2 0.000 -4.503 -2.048 -0.740
VIB C4 C CR5 0.000 -4.645 0.070 0.452
VIB CM4 C CH3 0.000 -4.419 1.427 1.067
VIB HM43 H H 0.000 -4.886 1.467 2.017
VIB HM42 H H 0.000 -3.379 1.596 1.178
VIB HM41 H H 0.000 -4.832 2.173 0.439
VIB N3 N NR5 1.000 -5.775 -0.577 0.647
VIB C2 C CR15 0.000 -5.987 -1.759 0.115
VIB HC2 H H 0.000 -6.863 -2.391 0.190
VIB C7A C CH2 0.000 -6.821 0.037 1.469
VIB H7A1 H H 0.000 -6.359 0.619 2.270
VIB H7A2 H H 0.000 -7.448 -0.745 1.903
VIB C5A C CR6 0.000 -7.667 0.943 0.611
VIB C4A C CR6 0.000 -8.739 0.436 -0.125
VIB N4A N NH2 0.000 -9.048 -0.915 -0.080
VIB H4A2 H H 0.000 -9.830 -1.284 -0.614
VIB H4A1 H H 0.000 -8.497 -1.552 0.487
VIB C6A C CR16 0.000 -7.400 2.296 0.534
VIB H6AC H H 0.000 -6.577 2.725 1.091
VIB N1A N NRD6 0.000 -8.165 3.062 -0.230
VIB C2A C CR6 0.000 -9.170 2.553 -0.913
VIB N3A N NRD6 0.000 -9.464 1.270 -0.864
VIB CM2 C CH3 0.000 -10.012 3.465 -1.768
VIB HM23 H H 0.000 -11.000 3.088 -1.820
VIB HM22 H H 0.000 -10.027 4.435 -1.341
VIB HM21 H H 0.000 -9.601 3.515 -2.742
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
VIB O1 n/a C7 START
VIB HO1 O1 . .
VIB C7 O1 C6 .
VIB HC71 C7 . .
VIB HC72 C7 . .
VIB C6 C7 C5 .
VIB HC61 C6 . .
VIB HC62 C6 . .
VIB C5 C6 C4 .
VIB S1 C5 . .
VIB C4 C5 N3 .
VIB CM4 C4 HM41 .
VIB HM43 CM4 . .
VIB HM42 CM4 . .
VIB HM41 CM4 . .
VIB N3 C4 C7A .
VIB C2 N3 HC2 .
VIB HC2 C2 . .
VIB C7A N3 C5A .
VIB H7A1 C7A . .
VIB H7A2 C7A . .
VIB C5A C7A C6A .
VIB C4A C5A N4A .
VIB N4A C4A H4A1 .
VIB H4A2 N4A . .
VIB H4A1 N4A . .
VIB C6A C5A N1A .
VIB H6AC C6A . .
VIB N1A C6A C2A .
VIB C2A N1A CM2 .
VIB N3A C2A . .
VIB CM2 C2A HM21 .
VIB HM23 CM2 . .
VIB HM22 CM2 . .
VIB HM21 CM2 . END
VIB C2 S1 . ADD
VIB C4A N3A . 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
VIB CM2 C2A single 1.506 0.020
VIB HM21 CM2 single 1.059 0.020
VIB HM22 CM2 single 1.059 0.020
VIB HM23 CM2 single 1.059 0.020
VIB N4A C4A single 1.355 0.020
VIB H4A1 N4A single 1.010 0.020
VIB H4A2 N4A single 1.010 0.020
VIB CM4 C4 single 1.506 0.020
VIB HM41 CM4 single 1.059 0.020
VIB HM42 CM4 single 1.059 0.020
VIB HM43 CM4 single 1.059 0.020
VIB C7 O1 single 1.432 0.020
VIB HO1 O1 single 0.967 0.020
VIB C6 C7 single 1.524 0.020
VIB HC71 C7 single 1.092 0.020
VIB HC72 C7 single 1.092 0.020
VIB C5 C6 single 1.510 0.020
VIB HC61 C6 single 1.092 0.020
VIB HC62 C6 single 1.092 0.020
VIB C2 S1 single 1.745 0.020
VIB C2 N3 double 1.337 0.020
VIB HC2 C2 single 1.083 0.020
VIB S1 C5 single 1.745 0.020
VIB C4 C5 double 1.490 0.020
VIB N3 C4 single 1.337 0.020
VIB C7A N3 single 1.462 0.020
VIB C5A C7A single 1.511 0.020
VIB H7A1 C7A single 1.092 0.020
VIB H7A2 C7A single 1.092 0.020
VIB C4A N3A single 1.350 0.020
VIB C4A C5A double 1.487 0.020
VIB N3A C2A double 1.350 0.020
VIB C2A N1A single 1.350 0.020
VIB N1A C6A double 1.337 0.020
VIB C6A C5A single 1.390 0.020
VIB H6AC C6A 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
VIB HO1 O1 C7 109.470 3.000
VIB O1 C7 HC71 109.470 3.000
VIB O1 C7 HC72 109.470 3.000
VIB O1 C7 C6 109.470 3.000
VIB HC71 C7 HC72 107.900 3.000
VIB HC71 C7 C6 109.470 3.000
VIB HC72 C7 C6 109.470 3.000
VIB C7 C6 HC61 109.470 3.000
VIB C7 C6 HC62 109.470 3.000
VIB C7 C6 C5 109.470 3.000
VIB HC61 C6 HC62 107.900 3.000
VIB HC61 C6 C5 109.470 3.000
VIB HC62 C6 C5 109.470 3.000
VIB C6 C5 S1 108.000 3.000
VIB C6 C5 C4 126.000 3.000
VIB S1 C5 C4 108.000 3.000
VIB C5 S1 C2 97.403 3.000
VIB C5 C4 CM4 126.000 3.000
VIB C5 C4 N3 108.000 3.000
VIB CM4 C4 N3 126.000 3.000
VIB C4 CM4 HM43 109.470 3.000
VIB C4 CM4 HM42 109.470 3.000
VIB C4 CM4 HM41 109.470 3.000
VIB HM43 CM4 HM42 109.470 3.000
VIB HM43 CM4 HM41 109.470 3.000
VIB HM42 CM4 HM41 109.470 3.000
VIB C4 N3 C2 108.000 3.000
VIB C4 N3 C7A 126.000 3.000
VIB C2 N3 C7A 126.000 3.000
VIB N3 C2 HC2 126.000 3.000
VIB N3 C2 S1 108.000 3.000
VIB HC2 C2 S1 108.000 3.000
VIB N3 C7A H7A1 109.500 3.000
VIB N3 C7A H7A2 109.500 3.000
VIB N3 C7A C5A 109.500 3.000
VIB H7A1 C7A H7A2 107.900 3.000
VIB H7A1 C7A C5A 109.470 3.000
VIB H7A2 C7A C5A 109.470 3.000
VIB C7A C5A C4A 120.000 3.000
VIB C7A C5A C6A 120.000 3.000
VIB C4A C5A C6A 120.000 3.000
VIB C5A C4A N4A 120.000 3.000
VIB C5A C4A N3A 120.000 3.000
VIB N4A C4A N3A 120.000 3.000
VIB C4A N4A H4A2 120.000 3.000
VIB C4A N4A H4A1 120.000 3.000
VIB H4A2 N4A H4A1 120.000 3.000
VIB C5A C6A H6AC 120.000 3.000
VIB C5A C6A N1A 120.000 3.000
VIB H6AC C6A N1A 120.000 3.000
VIB C6A N1A C2A 120.000 3.000
VIB N1A C2A N3A 120.000 3.000
VIB N1A C2A CM2 120.000 3.000
VIB N3A C2A CM2 120.000 3.000
VIB C2A N3A C4A 120.000 3.000
VIB C2A CM2 HM23 109.470 3.000
VIB C2A CM2 HM22 109.470 3.000
VIB C2A CM2 HM21 109.470 3.000
VIB HM23 CM2 HM22 109.470 3.000
VIB HM23 CM2 HM21 109.470 3.000
VIB HM22 CM2 HM21 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
VIB var_1 HO1 O1 C7 C6 179.983 20.000 1
VIB var_2 O1 C7 C6 C5 -179.999 20.000 3
VIB var_3 C7 C6 C5 C4 90.322 20.000 2
VIB CONST_1 C6 C5 S1 C2 180.000 0.000 0
VIB CONST_2 C6 C5 C4 N3 180.000 0.000 0
VIB var_4 C5 C4 CM4 HM41 95.535 20.000 1
VIB CONST_3 C5 C4 N3 C7A 180.000 0.000 0
VIB CONST_4 C4 N3 C2 S1 0.000 0.000 0
VIB CONST_5 N3 C2 S1 C5 0.000 0.000 0
VIB var_5 C4 N3 C7A C5A 85.729 20.000 1
VIB var_6 N3 C7A C5A C6A -95.029 20.000 2
VIB CONST_6 C7A C5A C4A N4A 0.000 0.000 0
VIB CONST_7 C5A C4A N3A C2A 0.000 0.000 0
VIB CONST_8 C5A C4A N4A H4A1 -0.111 0.000 0
VIB CONST_9 C7A C5A C6A N1A 180.000 0.000 0
VIB CONST_10 C5A C6A N1A C2A 0.000 0.000 0
VIB CONST_11 C6A N1A C2A CM2 180.000 0.000 0
VIB CONST_12 N1A C2A N3A C4A 0.000 0.000 0
VIB var_7 N1A C2A CM2 HM21 90.024 20.000 1
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
VIB plan-1 N4A 0.020
VIB plan-1 C4A 0.020
VIB plan-1 H4A1 0.020
VIB plan-1 H4A2 0.020
VIB plan-2 C2 0.020
VIB plan-2 S1 0.020
VIB plan-2 N3 0.020
VIB plan-2 HC2 0.020
VIB plan-2 C5 0.020
VIB plan-2 C4 0.020
VIB plan-2 C6 0.020
VIB plan-2 CM4 0.020
VIB plan-2 C7A 0.020
VIB plan-3 C4A 0.020
VIB plan-3 N4A 0.020
VIB plan-3 N3A 0.020
VIB plan-3 C5A 0.020
VIB plan-3 C2A 0.020
VIB plan-3 N1A 0.020
VIB plan-3 C6A 0.020
VIB plan-3 CM2 0.020
VIB plan-3 H6AC 0.020
VIB plan-3 C7A 0.020
VIB plan-3 H4A2 0.020
VIB plan-3 H4A1 0.020
# ------------------------------------------------------
|
