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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
3IP 3IP '3-(BENZYLOXY)PYRIDIN-2-AMINE ' non-polymer 27 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3IP
#
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
3IP N1 N NH2 0.000 0.000 0.000 0.000
3IP H1N1 H H 0.000 0.994 0.005 0.213
3IP H1N2 H H 0.000 -0.290 -0.002 -0.975
3IP C2 C CR6 0.000 -0.945 -0.004 1.022
3IP C7 C CR6 0.000 -2.305 0.001 0.707
3IP C6 C CR16 0.000 -3.233 -0.008 1.737
3IP H6 H H 0.000 -4.295 -0.012 1.525
3IP C5 C CR16 0.000 -2.770 -0.011 3.046
3IP H5 H H 0.000 -3.469 -0.015 3.873
3IP C4 C CR16 0.000 -1.410 -0.009 3.282
3IP H4 H H 0.000 -1.046 -0.009 4.302
3IP N3 N NRD6 0.000 -0.548 -0.007 2.285
3IP O8 O O2 0.000 -2.713 0.004 -0.590
3IP C9 C CH2 0.000 -4.140 -0.004 -0.573
3IP H9C1 H H 0.000 -4.503 0.883 -0.050
3IP H9C2 H H 0.000 -4.493 -0.899 -0.057
3IP C10 C CR6 0.000 -4.659 -0.001 -1.988
3IP C15 C CR16 0.000 -4.909 1.197 -2.630
3IP H15 H H 0.000 -4.735 2.134 -2.116
3IP C14 C CR16 0.000 -5.381 1.199 -3.929
3IP H14 H H 0.000 -5.571 2.138 -4.434
3IP C13 C CR16 0.000 -5.611 0.004 -4.583
3IP H13 H H 0.000 -5.984 0.005 -5.600
3IP C12 C CR16 0.000 -5.366 -1.194 -3.939
3IP H12 H H 0.000 -5.547 -2.131 -4.451
3IP C11 C CR16 0.000 -4.890 -1.196 -2.642
3IP H11 H H 0.000 -4.697 -2.135 -2.138
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
3IP N1 n/a C2 START
3IP H1N1 N1 . .
3IP H1N2 N1 . .
3IP C2 N1 C7 .
3IP C7 C2 O8 .
3IP C6 C7 C5 .
3IP H6 C6 . .
3IP C5 C6 C4 .
3IP H5 C5 . .
3IP C4 C5 N3 .
3IP H4 C4 . .
3IP N3 C4 . .
3IP O8 C7 C9 .
3IP C9 O8 C10 .
3IP H9C1 C9 . .
3IP H9C2 C9 . .
3IP C10 C9 C15 .
3IP C15 C10 C14 .
3IP H15 C15 . .
3IP C14 C15 C13 .
3IP H14 C14 . .
3IP C13 C14 C12 .
3IP H13 C13 . .
3IP C12 C13 C11 .
3IP H12 C12 . .
3IP C11 C12 H11 .
3IP H11 C11 . END
3IP C2 N3 . ADD
3IP C10 C11 . 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
3IP C2 N1 single 1.355 0.020
3IP H1N1 N1 single 1.010 0.020
3IP H1N2 N1 single 1.010 0.020
3IP C2 N3 double 1.350 0.020
3IP C7 C2 single 1.487 0.020
3IP N3 C4 single 1.337 0.020
3IP C4 C5 double 1.390 0.020
3IP H4 C4 single 1.083 0.020
3IP C5 C6 single 1.390 0.020
3IP H5 C5 single 1.083 0.020
3IP C6 C7 double 1.390 0.020
3IP H6 C6 single 1.083 0.020
3IP O8 C7 single 1.370 0.020
3IP C9 O8 single 1.426 0.020
3IP C10 C9 single 1.511 0.020
3IP H9C1 C9 single 1.092 0.020
3IP H9C2 C9 single 1.092 0.020
3IP C10 C11 double 1.390 0.020
3IP C15 C10 single 1.390 0.020
3IP C11 C12 single 1.390 0.020
3IP H11 C11 single 1.083 0.020
3IP C12 C13 double 1.390 0.020
3IP H12 C12 single 1.083 0.020
3IP C13 C14 single 1.390 0.020
3IP H13 C13 single 1.083 0.020
3IP C14 C15 double 1.390 0.020
3IP H14 C14 single 1.083 0.020
3IP H15 C15 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
3IP H1N1 N1 H1N2 120.000 3.000
3IP H1N1 N1 C2 120.000 3.000
3IP H1N2 N1 C2 120.000 3.000
3IP N1 C2 C7 120.000 3.000
3IP N1 C2 N3 120.000 3.000
3IP C7 C2 N3 120.000 3.000
3IP C2 C7 C6 120.000 3.000
3IP C2 C7 O8 120.000 3.000
3IP C6 C7 O8 120.000 3.000
3IP C7 C6 H6 120.000 3.000
3IP C7 C6 C5 120.000 3.000
3IP H6 C6 C5 120.000 3.000
3IP C6 C5 H5 120.000 3.000
3IP C6 C5 C4 120.000 3.000
3IP H5 C5 C4 120.000 3.000
3IP C5 C4 H4 120.000 3.000
3IP C5 C4 N3 120.000 3.000
3IP H4 C4 N3 120.000 3.000
3IP C4 N3 C2 120.000 3.000
3IP C7 O8 C9 120.000 3.000
3IP O8 C9 H9C1 109.470 3.000
3IP O8 C9 H9C2 109.470 3.000
3IP O8 C9 C10 109.470 3.000
3IP H9C1 C9 H9C2 107.900 3.000
3IP H9C1 C9 C10 109.470 3.000
3IP H9C2 C9 C10 109.470 3.000
3IP C9 C10 C15 120.000 3.000
3IP C9 C10 C11 120.000 3.000
3IP C15 C10 C11 120.000 3.000
3IP C10 C15 H15 120.000 3.000
3IP C10 C15 C14 120.000 3.000
3IP H15 C15 C14 120.000 3.000
3IP C15 C14 H14 120.000 3.000
3IP C15 C14 C13 120.000 3.000
3IP H14 C14 C13 120.000 3.000
3IP C14 C13 H13 120.000 3.000
3IP C14 C13 C12 120.000 3.000
3IP H13 C13 C12 120.000 3.000
3IP C13 C12 H12 120.000 3.000
3IP C13 C12 C11 120.000 3.000
3IP H12 C12 C11 120.000 3.000
3IP C12 C11 H11 120.000 3.000
3IP C12 C11 C10 120.000 3.000
3IP H11 C11 C10 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
3IP CONST_1 H1N2 N1 C2 C7 -0.583 0.000 0
3IP CONST_2 N1 C2 N3 C4 180.000 0.000 0
3IP CONST_3 N1 C2 C7 O8 0.000 0.000 0
3IP CONST_4 C2 C7 C6 C5 0.000 0.000 0
3IP CONST_5 C7 C6 C5 C4 0.000 0.000 0
3IP CONST_6 C6 C5 C4 N3 0.000 0.000 0
3IP CONST_7 C5 C4 N3 C2 0.000 0.000 0
3IP var_1 C2 C7 O8 C9 179.468 20.000 1
3IP var_2 C7 O8 C9 C10 179.985 20.000 1
3IP var_3 O8 C9 C10 C15 -90.300 20.000 2
3IP CONST_8 C9 C10 C11 C12 180.000 0.000 0
3IP CONST_9 C9 C10 C15 C14 180.000 0.000 0
3IP CONST_10 C10 C15 C14 C13 0.000 0.000 0
3IP CONST_11 C15 C14 C13 C12 0.000 0.000 0
3IP CONST_12 C14 C13 C12 C11 0.000 0.000 0
3IP CONST_13 C13 C12 C11 C10 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
3IP plan-1 N1 0.020
3IP plan-1 C2 0.020
3IP plan-1 H1N1 0.020
3IP plan-1 H1N2 0.020
3IP plan-2 C2 0.020
3IP plan-2 N1 0.020
3IP plan-2 N3 0.020
3IP plan-2 C7 0.020
3IP plan-2 C4 0.020
3IP plan-2 C5 0.020
3IP plan-2 C6 0.020
3IP plan-2 H4 0.020
3IP plan-2 H5 0.020
3IP plan-2 H6 0.020
3IP plan-2 O8 0.020
3IP plan-2 H1N1 0.020
3IP plan-2 H1N2 0.020
3IP plan-3 C10 0.020
3IP plan-3 C9 0.020
3IP plan-3 C11 0.020
3IP plan-3 C15 0.020
3IP plan-3 C12 0.020
3IP plan-3 C13 0.020
3IP plan-3 C14 0.020
3IP plan-3 H11 0.020
3IP plan-3 H12 0.020
3IP plan-3 H13 0.020
3IP plan-3 H14 0.020
3IP plan-3 H15 0.020
# ------------------------------------------------------
|
