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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
V15 V15 '2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4' non-polymer 29 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_V15
#
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
V15 O15 O O 0.000 0.000 0.000 0.000
V15 C3 C CR6 0.000 -1.140 -0.425 0.082
V15 N1 N NR16 0.000 -1.392 -1.747 -0.039
V15 H1 H H 0.000 -0.611 -2.413 -0.205
V15 C4 C CR16 0.000 -2.219 0.450 0.305
V15 H4 H H 0.000 -2.051 1.515 0.406
V15 C5 C CR6 0.000 -3.478 -0.065 0.391
V15 N6 N NRD6 0.000 -3.675 -1.376 0.265
V15 C2 C CR6 0.000 -2.670 -2.202 0.056
V15 N14 N NH2 0.000 -2.916 -3.544 -0.069
V15 H142 H H 0.000 -3.863 -3.897 -0.001
V15 H141 H H 0.000 -2.154 -4.190 -0.230
V15 C15 C CH2 0.000 -4.651 0.851 0.629
V15 H151 H H 0.000 -4.308 1.756 1.135
V15 H152 H H 0.000 -5.388 0.343 1.255
V15 C16 C CH2 0.000 -5.288 1.223 -0.710
V15 H161 H H 0.000 -5.630 0.317 -1.215
V15 H162 H H 0.000 -4.550 1.730 -1.335
V15 C7 C CR6 0.000 -6.460 2.140 -0.472
V15 C8 C CR16 0.000 -6.273 3.510 -0.444
V15 H8 H H 0.000 -5.284 3.924 -0.593
V15 C12 C CR16 0.000 -7.724 1.612 -0.282
V15 H12 H H 0.000 -7.871 0.539 -0.303
V15 C11 C CR16 0.000 -8.799 2.451 -0.064
V15 H11 H H 0.000 -9.789 2.037 0.085
V15 C10 C CR16 0.000 -8.612 3.821 -0.036
V15 H10 H H 0.000 -9.454 4.480 0.136
V15 C9 C CR16 0.000 -7.348 4.349 -0.226
V15 H9 H H 0.000 -7.201 5.422 -0.205
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
V15 O15 n/a C3 START
V15 C3 O15 C4 .
V15 N1 C3 H1 .
V15 H1 N1 . .
V15 C4 C3 C5 .
V15 H4 C4 . .
V15 C5 C4 C15 .
V15 N6 C5 C2 .
V15 C2 N6 N14 .
V15 N14 C2 H141 .
V15 H142 N14 . .
V15 H141 N14 . .
V15 C15 C5 C16 .
V15 H151 C15 . .
V15 H152 C15 . .
V15 C16 C15 C7 .
V15 H161 C16 . .
V15 H162 C16 . .
V15 C7 C16 C12 .
V15 C8 C7 H8 .
V15 H8 C8 . .
V15 C12 C7 C11 .
V15 H12 C12 . .
V15 C11 C12 C10 .
V15 H11 C11 . .
V15 C10 C11 C9 .
V15 H10 C10 . .
V15 C9 C10 H9 .
V15 H9 C9 . END
V15 N1 C2 . ADD
V15 C8 C9 . 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
V15 N1 C2 single 1.337 0.020
V15 N1 C3 single 1.337 0.020
V15 H1 N1 single 1.040 0.020
V15 C2 N6 double 1.350 0.020
V15 N14 C2 single 1.355 0.020
V15 C4 C3 single 1.390 0.020
V15 C3 O15 double 1.250 0.020
V15 C5 C4 double 1.390 0.020
V15 H4 C4 single 1.083 0.020
V15 N6 C5 single 1.350 0.020
V15 C15 C5 single 1.511 0.020
V15 C8 C9 single 1.390 0.020
V15 C8 C7 double 1.390 0.020
V15 H8 C8 single 1.083 0.020
V15 C9 C10 double 1.390 0.020
V15 H9 C9 single 1.083 0.020
V15 C10 C11 single 1.390 0.020
V15 H10 C10 single 1.083 0.020
V15 C11 C12 double 1.390 0.020
V15 H11 C11 single 1.083 0.020
V15 C12 C7 single 1.390 0.020
V15 H12 C12 single 1.083 0.020
V15 H141 N14 single 1.010 0.020
V15 H142 N14 single 1.010 0.020
V15 C16 C15 single 1.524 0.020
V15 H151 C15 single 1.092 0.020
V15 H152 C15 single 1.092 0.020
V15 C7 C16 single 1.511 0.020
V15 H161 C16 single 1.092 0.020
V15 H162 C16 single 1.092 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
V15 O15 C3 N1 120.000 3.000
V15 O15 C3 C4 120.000 3.000
V15 N1 C3 C4 120.000 3.000
V15 C3 N1 H1 120.000 3.000
V15 C3 N1 C2 120.000 3.000
V15 H1 N1 C2 120.000 3.000
V15 C3 C4 H4 120.000 3.000
V15 C3 C4 C5 120.000 3.000
V15 H4 C4 C5 120.000 3.000
V15 C4 C5 N6 120.000 3.000
V15 C4 C5 C15 120.000 3.000
V15 N6 C5 C15 120.000 3.000
V15 C5 N6 C2 120.000 3.000
V15 N6 C2 N14 120.000 3.000
V15 N6 C2 N1 120.000 3.000
V15 N14 C2 N1 120.000 3.000
V15 C2 N14 H142 120.000 3.000
V15 C2 N14 H141 120.000 3.000
V15 H142 N14 H141 120.000 3.000
V15 C5 C15 H151 109.470 3.000
V15 C5 C15 H152 109.470 3.000
V15 C5 C15 C16 109.470 3.000
V15 H151 C15 H152 107.900 3.000
V15 H151 C15 C16 109.470 3.000
V15 H152 C15 C16 109.470 3.000
V15 C15 C16 H161 109.470 3.000
V15 C15 C16 H162 109.470 3.000
V15 C15 C16 C7 109.470 3.000
V15 H161 C16 H162 107.900 3.000
V15 H161 C16 C7 109.470 3.000
V15 H162 C16 C7 109.470 3.000
V15 C16 C7 C8 120.000 3.000
V15 C16 C7 C12 120.000 3.000
V15 C8 C7 C12 120.000 3.000
V15 C7 C8 H8 120.000 3.000
V15 C7 C8 C9 120.000 3.000
V15 H8 C8 C9 120.000 3.000
V15 C7 C12 H12 120.000 3.000
V15 C7 C12 C11 120.000 3.000
V15 H12 C12 C11 120.000 3.000
V15 C12 C11 H11 120.000 3.000
V15 C12 C11 C10 120.000 3.000
V15 H11 C11 C10 120.000 3.000
V15 C11 C10 H10 120.000 3.000
V15 C11 C10 C9 120.000 3.000
V15 H10 C10 C9 120.000 3.000
V15 C10 C9 H9 120.000 3.000
V15 C10 C9 C8 120.000 3.000
V15 H9 C9 C8 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
V15 CONST_1 O15 C3 N1 C2 180.000 0.000 0
V15 CONST_2 C3 N1 C2 N6 0.000 0.000 0
V15 CONST_3 O15 C3 C4 C5 180.000 0.000 0
V15 CONST_4 C3 C4 C5 C15 180.000 0.000 0
V15 CONST_5 C4 C5 N6 C2 0.000 0.000 0
V15 CONST_6 C5 N6 C2 N14 180.000 0.000 0
V15 CONST_7 N6 C2 N14 H141 179.994 0.000 0
V15 var_1 C4 C5 C15 C16 94.964 20.000 2
V15 var_2 C5 C15 C16 C7 -179.960 20.000 3
V15 var_3 C15 C16 C7 C12 -89.994 20.000 2
V15 CONST_8 C16 C7 C8 C9 180.000 0.000 0
V15 CONST_9 C7 C8 C9 C10 0.000 0.000 0
V15 CONST_10 C16 C7 C12 C11 180.000 0.000 0
V15 CONST_11 C7 C12 C11 C10 0.000 0.000 0
V15 CONST_12 C12 C11 C10 C9 0.000 0.000 0
V15 CONST_13 C11 C10 C9 C8 0.000 0.000 0
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
V15 plan-1 N1 0.020
V15 plan-1 C2 0.020
V15 plan-1 C3 0.020
V15 plan-1 H1 0.020
V15 plan-1 C4 0.020
V15 plan-1 C5 0.020
V15 plan-1 N6 0.020
V15 plan-1 N14 0.020
V15 plan-1 O15 0.020
V15 plan-1 H4 0.020
V15 plan-1 C15 0.020
V15 plan-1 H142 0.020
V15 plan-1 H141 0.020
V15 plan-2 C8 0.020
V15 plan-2 C9 0.020
V15 plan-2 C7 0.020
V15 plan-2 H8 0.020
V15 plan-2 C10 0.020
V15 plan-2 C11 0.020
V15 plan-2 C12 0.020
V15 plan-2 H9 0.020
V15 plan-2 H10 0.020
V15 plan-2 H11 0.020
V15 plan-2 H12 0.020
V15 plan-2 C16 0.020
V15 plan-3 N14 0.020
V15 plan-3 C2 0.020
V15 plan-3 H141 0.020
V15 plan-3 H142 0.020
# ------------------------------------------------------
|
