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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
PRL PRL 'PROFLAVIN ' non-polymer 27 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRL
#
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
PRL N16 N NH2 0.000 0.000 0.000 0.000
PRL HNG1 H H 0.000 0.866 0.001 0.534
PRL HNG2 H H 0.000 0.054 0.000 -1.016
PRL C6 C CR6 0.000 -1.233 -0.001 0.646
PRL C7 C CR16 0.000 -1.273 -0.001 2.047
PRL H7 H H 0.000 -0.343 -0.001 2.603
PRL C8 C CR16 0.000 -2.449 0.000 2.723
PRL H8 H H 0.000 -2.453 0.000 3.806
PRL C12 C CR66 0.000 -3.666 0.000 2.010
PRL C14 C CR66 0.000 -3.636 0.000 0.545
PRL C5 C CR16 0.000 -2.386 -0.001 -0.104
PRL H5 H H 0.000 -2.332 -0.001 -1.186
PRL N10 N NRD6 0.000 -4.766 0.000 -0.158
PRL C11 C CR66 0.000 -5.954 0.000 0.440
PRL C13 C CR66 0.000 -6.055 0.000 1.902
PRL C9 C CR16 0.000 -4.893 0.000 2.675
PRL H9 H H 0.000 -4.941 0.000 3.757
PRL C1 C CR16 0.000 -7.332 0.001 2.504
PRL H1 H H 0.000 -7.424 0.001 3.583
PRL C4 C CR16 0.000 -7.141 -0.004 -0.317
PRL H4 H H 0.000 -7.097 -0.010 -1.400
PRL C3 C CR6 0.000 -8.356 0.002 0.327
PRL N15 N NH2 0.000 -9.526 0.003 -0.428
PRL HNF2 H H 0.000 -9.489 0.005 -1.444
PRL HNF1 H H 0.000 -10.436 0.002 0.027
PRL C2 C CR16 0.000 -8.442 0.001 1.725
PRL H2 H H 0.000 -9.418 0.000 2.195
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
PRL N16 n/a C6 START
PRL HNG1 N16 . .
PRL HNG2 N16 . .
PRL C6 N16 C7 .
PRL C7 C6 C8 .
PRL H7 C7 . .
PRL C8 C7 C12 .
PRL H8 C8 . .
PRL C12 C8 C14 .
PRL C14 C12 N10 .
PRL C5 C14 H5 .
PRL H5 C5 . .
PRL N10 C14 C11 .
PRL C11 N10 C4 .
PRL C13 C11 C1 .
PRL C9 C13 H9 .
PRL H9 C9 . .
PRL C1 C13 H1 .
PRL H1 C1 . .
PRL C4 C11 C3 .
PRL H4 C4 . .
PRL C3 C4 C2 .
PRL N15 C3 HNF1 .
PRL HNF2 N15 . .
PRL HNF1 N15 . .
PRL C2 C3 H2 .
PRL H2 C2 . END
PRL C1 C2 . ADD
PRL C5 C6 . ADD
PRL C9 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
PRL C1 C2 double 1.390 0.020
PRL C1 C13 single 1.390 0.020
PRL H1 C1 single 1.083 0.020
PRL C2 C3 single 1.390 0.020
PRL H2 C2 single 1.083 0.020
PRL C3 C4 double 1.390 0.020
PRL N15 C3 single 1.355 0.020
PRL C4 C11 single 1.390 0.020
PRL H4 C4 single 1.083 0.020
PRL C5 C6 double 1.390 0.020
PRL C5 C14 single 1.390 0.020
PRL H5 C5 single 1.083 0.020
PRL C7 C6 single 1.390 0.020
PRL C6 N16 single 1.355 0.020
PRL C8 C7 double 1.390 0.020
PRL H7 C7 single 1.083 0.020
PRL C12 C8 single 1.390 0.020
PRL H8 C8 single 1.083 0.020
PRL C9 C12 double 1.390 0.020
PRL C9 C13 single 1.390 0.020
PRL H9 C9 single 1.083 0.020
PRL C11 N10 single 1.350 0.020
PRL N10 C14 double 1.350 0.020
PRL C13 C11 double 1.490 0.020
PRL C14 C12 single 1.490 0.020
PRL HNF1 N15 single 1.010 0.020
PRL HNF2 N15 single 1.010 0.020
PRL HNG1 N16 single 1.010 0.020
PRL HNG2 N16 single 1.010 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
PRL HNG1 N16 HNG2 120.000 3.000
PRL HNG1 N16 C6 120.000 3.000
PRL HNG2 N16 C6 120.000 3.000
PRL N16 C6 C7 120.000 3.000
PRL N16 C6 C5 120.000 3.000
PRL C7 C6 C5 120.000 3.000
PRL C6 C7 H7 120.000 3.000
PRL C6 C7 C8 120.000 3.000
PRL H7 C7 C8 120.000 3.000
PRL C7 C8 H8 120.000 3.000
PRL C7 C8 C12 120.000 3.000
PRL H8 C8 C12 120.000 3.000
PRL C8 C12 C14 120.000 3.000
PRL C8 C12 C9 120.000 3.000
PRL C14 C12 C9 120.000 3.000
PRL C12 C14 C5 120.000 3.000
PRL C12 C14 N10 120.000 3.000
PRL C5 C14 N10 120.000 3.000
PRL C14 C5 H5 120.000 3.000
PRL C14 C5 C6 120.000 3.000
PRL H5 C5 C6 120.000 3.000
PRL C14 N10 C11 120.000 3.000
PRL N10 C11 C13 120.000 3.000
PRL N10 C11 C4 120.000 3.000
PRL C13 C11 C4 120.000 3.000
PRL C11 C13 C9 120.000 3.000
PRL C11 C13 C1 120.000 3.000
PRL C9 C13 C1 120.000 3.000
PRL C13 C9 H9 120.000 3.000
PRL C13 C9 C12 120.000 3.000
PRL H9 C9 C12 120.000 3.000
PRL C13 C1 H1 120.000 3.000
PRL C13 C1 C2 120.000 3.000
PRL H1 C1 C2 120.000 3.000
PRL C11 C4 H4 120.000 3.000
PRL C11 C4 C3 120.000 3.000
PRL H4 C4 C3 120.000 3.000
PRL C4 C3 N15 120.000 3.000
PRL C4 C3 C2 120.000 3.000
PRL N15 C3 C2 120.000 3.000
PRL C3 N15 HNF2 120.000 3.000
PRL C3 N15 HNF1 120.000 3.000
PRL HNF2 N15 HNF1 120.000 3.000
PRL C3 C2 H2 120.000 3.000
PRL C3 C2 C1 120.000 3.000
PRL H2 C2 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
PRL CONST_1 HNG2 N16 C6 C7 179.999 0.000 0
PRL CONST_2 N16 C6 C7 C8 180.000 0.000 0
PRL CONST_3 C6 C7 C8 C12 0.000 0.000 0
PRL CONST_4 C7 C8 C12 C14 0.000 0.000 0
PRL CONST_5 C8 C12 C14 N10 180.000 0.000 0
PRL CONST_6 C12 C14 C5 C6 0.000 0.000 0
PRL CONST_7 C14 C5 C6 N16 180.000 0.000 0
PRL CONST_8 C12 C14 N10 C11 0.000 0.000 0
PRL CONST_9 C14 N10 C11 C4 180.000 0.000 0
PRL CONST_10 N10 C11 C13 C1 180.000 0.000 0
PRL CONST_11 C11 C13 C9 C12 0.000 0.000 0
PRL CONST_12 C13 C9 C12 C8 180.000 0.000 0
PRL CONST_13 C11 C13 C1 C2 0.000 0.000 0
PRL CONST_14 C13 C1 C2 C3 0.000 0.000 0
PRL CONST_15 N10 C11 C4 C3 180.000 0.000 0
PRL CONST_16 C11 C4 C3 C2 0.000 0.000 0
PRL CONST_17 C4 C3 N15 HNF1 179.692 0.000 0
PRL CONST_18 C4 C3 C2 C1 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
PRL plan-1 C1 0.020
PRL plan-1 C2 0.020
PRL plan-1 C13 0.020
PRL plan-1 H1 0.020
PRL plan-1 C3 0.020
PRL plan-1 C4 0.020
PRL plan-1 H2 0.020
PRL plan-1 N15 0.020
PRL plan-1 C11 0.020
PRL plan-1 H4 0.020
PRL plan-1 C9 0.020
PRL plan-1 C12 0.020
PRL plan-1 H9 0.020
PRL plan-1 N10 0.020
PRL plan-1 C14 0.020
PRL plan-1 C8 0.020
PRL plan-1 C5 0.020
PRL plan-1 C6 0.020
PRL plan-1 C7 0.020
PRL plan-1 H5 0.020
PRL plan-1 N16 0.020
PRL plan-1 H7 0.020
PRL plan-1 H8 0.020
PRL plan-1 HNF2 0.020
PRL plan-1 HNF1 0.020
PRL plan-1 HNG1 0.020
PRL plan-1 HNG2 0.020
PRL plan-2 N15 0.020
PRL plan-2 C3 0.020
PRL plan-2 HNF1 0.020
PRL plan-2 HNF2 0.020
PRL plan-3 N16 0.020
PRL plan-3 C6 0.020
PRL plan-3 HNG1 0.020
PRL plan-3 HNG2 0.020
# ------------------------------------------------------
|
