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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
PYV PYV '4-bromo-N-(pyridin-2-ylmethyl)naphth' non-polymer 35 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PYV
#
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
PYV O2 O OS 0.000 0.000 0.000 0.000
PYV S S ST 0.000 -1.119 -0.766 -0.423
PYV O1 O OS 0.000 -1.001 -1.962 -1.182
PYV C4 C CR6 0.000 -2.013 -1.189 1.034
PYV C3 C CR66 0.000 -3.215 -1.910 0.942
PYV C7 C CR16 0.000 -3.732 -2.311 -0.302
PYV H7 H H 0.000 -3.205 -2.065 -1.215
PYV C8 C CR16 0.000 -4.899 -3.009 -0.353
PYV H8 H H 0.000 -5.295 -3.316 -1.313
PYV C9 C CR16 0.000 -5.592 -3.335 0.812
PYV H9 H H 0.000 -6.519 -3.891 0.743
PYV C10 C CR16 0.000 -5.122 -2.964 2.033
PYV H10 H H 0.000 -5.671 -3.224 2.930
PYV C2 C CR66 0.000 -3.920 -2.241 2.127
PYV C5 C CR16 0.000 -1.542 -0.818 2.257
PYV H5 H H 0.000 -0.613 -0.265 2.326
PYV C6 C CR16 0.000 -2.237 -1.137 3.421
PYV H6 H H 0.000 -1.845 -0.822 4.380
PYV C1 C CR6 0.000 -3.403 -1.841 3.370
PYV BR BR BR 0.000 -4.325 -2.270 4.966
PYV N1 N NH1 0.000 -2.078 0.255 -1.307
PYV HN1 H H 0.000 -2.407 -0.025 -2.220
PYV C11 C CH2 0.000 -2.449 1.564 -0.765
PYV H11 H H 0.000 -1.575 2.026 -0.300
PYV H11A H H 0.000 -3.234 1.439 -0.018
PYV C12 C CR6 0.000 -2.950 2.445 -1.880
PYV C16 C CR16 0.000 -4.307 2.530 -2.127
PYV H16 H H 0.000 -5.010 1.967 -1.526
PYV C15 C CR16 0.000 -4.757 3.344 -3.155
PYV H15 H H 0.000 -5.815 3.430 -3.371
PYV C14 C CR16 0.000 -3.822 4.047 -3.899
PYV H14 H H 0.000 -4.138 4.692 -4.709
PYV C13 C CR16 0.000 -2.481 3.913 -3.594
PYV H13 H H 0.000 -1.744 4.458 -4.170
PYV N2 N NRD6 0.000 -2.089 3.128 -2.609
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
PYV O2 n/a S START
PYV S O2 N1 .
PYV O1 S . .
PYV C4 S C5 .
PYV C3 C4 C7 .
PYV C7 C3 C8 .
PYV H7 C7 . .
PYV C8 C7 C9 .
PYV H8 C8 . .
PYV C9 C8 C10 .
PYV H9 C9 . .
PYV C10 C9 C2 .
PYV H10 C10 . .
PYV C2 C10 . .
PYV C5 C4 C6 .
PYV H5 C5 . .
PYV C6 C5 C1 .
PYV H6 C6 . .
PYV C1 C6 BR .
PYV BR C1 . .
PYV N1 S C11 .
PYV HN1 N1 . .
PYV C11 N1 C12 .
PYV H11 C11 . .
PYV H11A C11 . .
PYV C12 C11 C16 .
PYV C16 C12 C15 .
PYV H16 C16 . .
PYV C15 C16 C14 .
PYV H15 C15 . .
PYV C14 C15 C13 .
PYV H14 C14 . .
PYV C13 C14 N2 .
PYV H13 C13 . .
PYV N2 C13 . END
PYV C1 C2 . ADD
PYV C2 C3 . ADD
PYV N2 C12 . 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
PYV N1 S single 1.600 0.020
PYV O1 S double 1.436 0.020
PYV S O2 double 1.436 0.020
PYV C4 S single 1.595 0.020
PYV BR C1 single 1.890 0.020
PYV C1 C2 double 1.490 0.020
PYV C1 C6 single 1.390 0.020
PYV C11 N1 single 1.450 0.020
PYV C2 C3 single 1.490 0.020
PYV C2 C10 single 1.390 0.020
PYV N2 C12 double 1.350 0.020
PYV N2 C13 single 1.337 0.020
PYV C3 C4 double 1.490 0.020
PYV C7 C3 single 1.390 0.020
PYV C5 C4 single 1.390 0.020
PYV C6 C5 double 1.390 0.020
PYV C8 C7 double 1.390 0.020
PYV C9 C8 single 1.390 0.020
PYV C10 C9 double 1.390 0.020
PYV C12 C11 single 1.511 0.020
PYV C16 C12 single 1.390 0.020
PYV C13 C14 double 1.390 0.020
PYV C14 C15 single 1.390 0.020
PYV C15 C16 double 1.390 0.020
PYV HN1 N1 single 1.010 0.020
PYV H5 C5 single 1.083 0.020
PYV H6 C6 single 1.083 0.020
PYV H7 C7 single 1.083 0.020
PYV H8 C8 single 1.083 0.020
PYV H9 C9 single 1.083 0.020
PYV H10 C10 single 1.083 0.020
PYV H11 C11 single 1.092 0.020
PYV H11A C11 single 1.092 0.020
PYV H13 C13 single 1.083 0.020
PYV H14 C14 single 1.083 0.020
PYV H15 C15 single 1.083 0.020
PYV H16 C16 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
PYV O2 S O1 109.500 3.000
PYV O2 S C4 109.500 3.000
PYV O2 S N1 109.500 3.000
PYV O1 S C4 109.500 3.000
PYV O1 S N1 109.500 3.000
PYV C4 S N1 109.500 3.000
PYV S C4 C3 120.000 3.000
PYV S C4 C5 120.000 3.000
PYV C3 C4 C5 120.000 3.000
PYV C4 C3 C7 120.000 3.000
PYV C4 C3 C2 120.000 3.000
PYV C7 C3 C2 120.000 3.000
PYV C3 C7 H7 120.000 3.000
PYV C3 C7 C8 120.000 3.000
PYV H7 C7 C8 120.000 3.000
PYV C7 C8 H8 120.000 3.000
PYV C7 C8 C9 120.000 3.000
PYV H8 C8 C9 120.000 3.000
PYV C8 C9 H9 120.000 3.000
PYV C8 C9 C10 120.000 3.000
PYV H9 C9 C10 120.000 3.000
PYV C9 C10 H10 120.000 3.000
PYV C9 C10 C2 120.000 3.000
PYV H10 C10 C2 120.000 3.000
PYV C10 C2 C1 120.000 3.000
PYV C10 C2 C3 120.000 3.000
PYV C1 C2 C3 120.000 3.000
PYV C4 C5 H5 120.000 3.000
PYV C4 C5 C6 120.000 3.000
PYV H5 C5 C6 120.000 3.000
PYV C5 C6 H6 120.000 3.000
PYV C5 C6 C1 120.000 3.000
PYV H6 C6 C1 120.000 3.000
PYV C6 C1 BR 120.000 3.000
PYV C6 C1 C2 120.000 3.000
PYV BR C1 C2 120.000 3.000
PYV S N1 HN1 120.000 3.000
PYV S N1 C11 120.000 3.000
PYV HN1 N1 C11 118.500 3.000
PYV N1 C11 H11 109.470 3.000
PYV N1 C11 H11A 109.470 3.000
PYV N1 C11 C12 109.500 3.000
PYV H11 C11 H11A 107.900 3.000
PYV H11 C11 C12 109.470 3.000
PYV H11A C11 C12 109.470 3.000
PYV C11 C12 C16 120.000 3.000
PYV C11 C12 N2 120.000 3.000
PYV C16 C12 N2 120.000 3.000
PYV C12 C16 H16 120.000 3.000
PYV C12 C16 C15 120.000 3.000
PYV H16 C16 C15 120.000 3.000
PYV C16 C15 H15 120.000 3.000
PYV C16 C15 C14 120.000 3.000
PYV H15 C15 C14 120.000 3.000
PYV C15 C14 H14 120.000 3.000
PYV C15 C14 C13 120.000 3.000
PYV H14 C14 C13 120.000 3.000
PYV C14 C13 H13 120.000 3.000
PYV C14 C13 N2 120.000 3.000
PYV H13 C13 N2 120.000 3.000
PYV C13 N2 C12 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
PYV var_1 O2 S C4 C5 -2.504 20.000 1
PYV CONST_1 S C4 C3 C7 0.000 0.000 0
PYV CONST_2 C4 C3 C7 C8 180.000 0.000 0
PYV CONST_3 C3 C7 C8 C9 0.000 0.000 0
PYV CONST_4 C7 C8 C9 C10 0.000 0.000 0
PYV CONST_5 C8 C9 C10 C2 0.000 0.000 0
PYV CONST_6 C9 C10 C2 C1 180.000 0.000 0
PYV CONST_7 C10 C2 C3 C4 180.000 0.000 0
PYV CONST_8 S C4 C5 C6 180.000 0.000 0
PYV CONST_9 C4 C5 C6 C1 0.000 0.000 0
PYV CONST_10 C5 C6 C1 BR 180.000 0.000 0
PYV CONST_11 C6 C1 C2 C10 180.000 0.000 0
PYV var_2 O2 S N1 C11 -49.986 20.000 1
PYV var_3 S N1 C11 C12 163.137 20.000 3
PYV var_4 N1 C11 C12 C16 95.064 20.000 2
PYV CONST_12 C11 C12 C16 C15 180.000 0.000 0
PYV CONST_13 C12 C16 C15 C14 0.000 0.000 0
PYV CONST_14 C16 C15 C14 C13 0.000 0.000 0
PYV CONST_15 C15 C14 C13 N2 0.000 0.000 0
PYV CONST_16 C14 C13 N2 C12 0.000 0.000 0
PYV CONST_17 C13 N2 C12 C11 180.000 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
PYV chir_01 S N1 O1 O2 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
PYV plan-1 C1 0.020
PYV plan-1 BR 0.020
PYV plan-1 C2 0.020
PYV plan-1 C6 0.020
PYV plan-1 C4 0.020
PYV plan-1 C5 0.020
PYV plan-1 C3 0.020
PYV plan-1 C10 0.020
PYV plan-1 C7 0.020
PYV plan-1 C8 0.020
PYV plan-1 C9 0.020
PYV plan-1 S 0.020
PYV plan-1 H5 0.020
PYV plan-1 H6 0.020
PYV plan-1 H7 0.020
PYV plan-1 H8 0.020
PYV plan-1 H9 0.020
PYV plan-1 H10 0.020
PYV plan-2 N1 0.020
PYV plan-2 S 0.020
PYV plan-2 C11 0.020
PYV plan-2 HN1 0.020
PYV plan-3 N2 0.020
PYV plan-3 C12 0.020
PYV plan-3 C13 0.020
PYV plan-3 C14 0.020
PYV plan-3 C15 0.020
PYV plan-3 C16 0.020
PYV plan-3 C11 0.020
PYV plan-3 H13 0.020
PYV plan-3 H14 0.020
PYV plan-3 H15 0.020
PYV plan-3 H16 0.020
# ------------------------------------------------------
|
