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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
MHR MHR '4-(4-propoxy-1H-pyrrolo[2,3-b]pyridi' non-polymer 35 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MHR
#
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
MHR N6 N NH2 0.000 0.000 0.000 0.000
MHR HN6 H H 0.000 1.004 0.153 0.000
MHR HN6A H H 0.000 -0.352 -0.952 0.002
MHR C12 C CR6 0.000 -0.874 1.072 -0.003
MHR N5 N NRD6 0.000 -2.178 0.841 -0.004
MHR C11 C CR6 0.000 -3.046 1.851 -0.007
MHR C14 C CR16 0.000 -2.558 3.164 -0.009
MHR H14 H H 0.000 -3.236 4.008 -0.012
MHR C13 C CR16 0.000 -1.190 3.357 -0.007
MHR H13 H H 0.000 -0.779 4.359 -0.008
MHR N7 N NRD6 0.000 -0.386 2.304 -0.006
MHR C9 C CR5 0.000 -4.502 1.592 -0.002
MHR C10 C CR56 0.000 -5.161 0.277 0.000
MHR C4 C CR56 0.000 -6.542 0.531 0.004
MHR N2 N NR15 0.000 -6.705 1.897 0.005
MHR HN2 H H 0.000 -7.623 2.386 0.007
MHR C8 C CR15 0.000 -5.493 2.520 0.000
MHR H8 H H 0.000 -5.343 3.593 -0.001
MHR N1 N NRD6 0.000 -7.400 -0.482 0.008
MHR C3 C CR16 0.000 -6.996 -1.735 0.008
MHR H3 H H 0.000 -7.733 -2.528 0.011
MHR C1 C CR6 0.000 -4.704 -1.046 -0.001
MHR C2 C CR16 0.000 -5.651 -2.062 0.003
MHR H2 H H 0.000 -5.340 -3.100 0.003
MHR O1 O O2 0.000 -3.376 -1.327 -0.004
MHR C15 C CH2 0.000 -3.006 -2.706 -0.004
MHR H15 H H 0.000 -3.412 -3.191 -0.894
MHR H15A H H 0.000 -3.407 -3.191 0.888
MHR C16 C CH2 0.000 -1.480 -2.825 -0.008
MHR H16 H H 0.000 -1.076 -2.338 0.882
MHR H16A H H 0.000 -1.080 -2.338 -0.900
MHR C17 C CH3 0.000 -1.083 -4.301 -0.008
MHR H17B H H 0.000 -1.475 -4.776 -0.871
MHR H17A H H 0.000 -0.026 -4.386 -0.012
MHR H17 H H 0.000 -1.469 -4.775 0.858
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
MHR N6 n/a C12 START
MHR HN6 N6 . .
MHR HN6A N6 . .
MHR C12 N6 N5 .
MHR N5 C12 C11 .
MHR C11 N5 C9 .
MHR C14 C11 C13 .
MHR H14 C14 . .
MHR C13 C14 N7 .
MHR H13 C13 . .
MHR N7 C13 . .
MHR C9 C11 C10 .
MHR C10 C9 C1 .
MHR C4 C10 N1 .
MHR N2 C4 C8 .
MHR HN2 N2 . .
MHR C8 N2 H8 .
MHR H8 C8 . .
MHR N1 C4 C3 .
MHR C3 N1 H3 .
MHR H3 C3 . .
MHR C1 C10 O1 .
MHR C2 C1 H2 .
MHR H2 C2 . .
MHR O1 C1 C15 .
MHR C15 O1 C16 .
MHR H15 C15 . .
MHR H15A C15 . .
MHR C16 C15 C17 .
MHR H16 C16 . .
MHR H16A C16 . .
MHR C17 C16 H17 .
MHR H17B C17 . .
MHR H17A C17 . .
MHR H17 C17 . END
MHR C2 C3 . ADD
MHR C12 N7 . ADD
MHR C9 C8 . 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
MHR C2 C3 double 1.390 0.020
MHR C2 C1 single 1.390 0.020
MHR C3 N1 single 1.337 0.020
MHR C1 C10 double 1.490 0.020
MHR O1 C1 single 1.370 0.020
MHR C14 C11 single 1.390 0.020
MHR C11 N5 double 1.350 0.020
MHR C9 C11 single 1.490 0.020
MHR C12 N6 single 1.355 0.020
MHR C12 N7 double 1.350 0.020
MHR N5 C12 single 1.350 0.020
MHR N7 C13 single 1.337 0.020
MHR C13 C14 double 1.390 0.020
MHR C9 C8 double 1.387 0.020
MHR C10 C9 single 1.490 0.020
MHR C8 N2 single 1.350 0.020
MHR N2 C4 single 1.340 0.020
MHR N1 C4 double 1.355 0.020
MHR C4 C10 single 1.490 0.020
MHR C15 O1 single 1.426 0.020
MHR C16 C15 single 1.524 0.020
MHR C17 C16 single 1.513 0.020
MHR H2 C2 single 1.083 0.020
MHR H3 C3 single 1.083 0.020
MHR HN6 N6 single 1.010 0.020
MHR HN6A N6 single 1.010 0.020
MHR H13 C13 single 1.083 0.020
MHR H14 C14 single 1.083 0.020
MHR H8 C8 single 1.083 0.020
MHR HN2 N2 single 1.040 0.020
MHR H15 C15 single 1.092 0.020
MHR H15A C15 single 1.092 0.020
MHR H16 C16 single 1.092 0.020
MHR H16A C16 single 1.092 0.020
MHR H17 C17 single 1.059 0.020
MHR H17A C17 single 1.059 0.020
MHR H17B C17 single 1.059 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
MHR HN6 N6 HN6A 120.000 3.000
MHR HN6 N6 C12 120.000 3.000
MHR HN6A N6 C12 120.000 3.000
MHR N6 C12 N5 120.000 3.000
MHR N6 C12 N7 120.000 3.000
MHR N5 C12 N7 120.000 3.000
MHR C12 N5 C11 120.000 3.000
MHR N5 C11 C14 120.000 3.000
MHR N5 C11 C9 120.000 3.000
MHR C14 C11 C9 120.000 3.000
MHR C11 C14 H14 120.000 3.000
MHR C11 C14 C13 120.000 3.000
MHR H14 C14 C13 120.000 3.000
MHR C14 C13 H13 120.000 3.000
MHR C14 C13 N7 120.000 3.000
MHR H13 C13 N7 120.000 3.000
MHR C13 N7 C12 120.000 3.000
MHR C11 C9 C10 126.000 3.000
MHR C11 C9 C8 126.000 3.000
MHR C10 C9 C8 108.000 3.000
MHR C9 C10 C4 108.000 3.000
MHR C9 C10 C1 132.000 3.000
MHR C4 C10 C1 120.000 3.000
MHR C10 C4 N2 108.000 3.000
MHR C10 C4 N1 120.000 3.000
MHR N2 C4 N1 132.000 3.000
MHR C4 N2 HN2 126.000 3.000
MHR C4 N2 C8 108.000 3.000
MHR HN2 N2 C8 126.000 3.000
MHR N2 C8 H8 126.000 3.000
MHR N2 C8 C9 108.000 3.000
MHR H8 C8 C9 126.000 3.000
MHR C4 N1 C3 120.000 3.000
MHR N1 C3 H3 120.000 3.000
MHR N1 C3 C2 120.000 3.000
MHR H3 C3 C2 120.000 3.000
MHR C10 C1 C2 120.000 3.000
MHR C10 C1 O1 120.000 3.000
MHR C2 C1 O1 120.000 3.000
MHR C1 C2 H2 120.000 3.000
MHR C1 C2 C3 120.000 3.000
MHR H2 C2 C3 120.000 3.000
MHR C1 O1 C15 120.000 3.000
MHR O1 C15 H15 109.470 3.000
MHR O1 C15 H15A 109.470 3.000
MHR O1 C15 C16 109.470 3.000
MHR H15 C15 H15A 107.900 3.000
MHR H15 C15 C16 109.470 3.000
MHR H15A C15 C16 109.470 3.000
MHR C15 C16 H16 109.470 3.000
MHR C15 C16 H16A 109.470 3.000
MHR C15 C16 C17 111.000 3.000
MHR H16 C16 H16A 107.900 3.000
MHR H16 C16 C17 109.470 3.000
MHR H16A C16 C17 109.470 3.000
MHR C16 C17 H17B 109.470 3.000
MHR C16 C17 H17A 109.470 3.000
MHR C16 C17 H17 109.470 3.000
MHR H17B C17 H17A 109.470 3.000
MHR H17B C17 H17 109.470 3.000
MHR H17A C17 H17 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
MHR CONST_1 HN6A N6 C12 N5 -0.078 0.000 0
MHR CONST_2 N6 C12 N7 C13 180.000 0.000 0
MHR CONST_3 N6 C12 N5 C11 180.000 0.000 0
MHR CONST_4 C12 N5 C11 C9 180.000 0.000 0
MHR CONST_5 N5 C11 C14 C13 0.000 0.000 0
MHR CONST_6 C11 C14 C13 N7 0.000 0.000 0
MHR CONST_7 C14 C13 N7 C12 0.000 0.000 0
MHR var_1 N5 C11 C9 C10 -0.255 20.000 1
MHR CONST_8 C11 C9 C8 N2 180.000 0.000 0
MHR CONST_9 C11 C9 C10 C1 0.000 0.000 0
MHR CONST_10 C9 C10 C4 N1 180.000 0.000 0
MHR CONST_11 C10 C4 N2 C8 0.000 0.000 0
MHR CONST_12 C4 N2 C8 C9 0.000 0.000 0
MHR CONST_13 C10 C4 N1 C3 0.000 0.000 0
MHR CONST_14 C4 N1 C3 C2 0.000 0.000 0
MHR CONST_15 C9 C10 C1 O1 0.000 0.000 0
MHR CONST_16 C10 C1 C2 C3 0.000 0.000 0
MHR CONST_17 C1 C2 C3 N1 0.000 0.000 0
MHR var_2 C10 C1 O1 C15 -179.996 20.000 1
MHR var_3 C1 O1 C15 C16 -179.992 20.000 1
MHR var_4 O1 C15 C16 C17 180.000 20.000 3
MHR var_5 C15 C16 C17 H17 -60.064 20.000 3
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
MHR plan-1 C2 0.020
MHR plan-1 C3 0.020
MHR plan-1 C1 0.020
MHR plan-1 H2 0.020
MHR plan-1 N1 0.020
MHR plan-1 H3 0.020
MHR plan-1 C10 0.020
MHR plan-1 O1 0.020
MHR plan-1 C4 0.020
MHR plan-1 C9 0.020
MHR plan-1 C8 0.020
MHR plan-1 N2 0.020
MHR plan-1 C11 0.020
MHR plan-1 H8 0.020
MHR plan-1 HN2 0.020
MHR plan-2 C11 0.020
MHR plan-2 C14 0.020
MHR plan-2 N5 0.020
MHR plan-2 C9 0.020
MHR plan-2 C12 0.020
MHR plan-2 N7 0.020
MHR plan-2 C13 0.020
MHR plan-2 N6 0.020
MHR plan-2 H13 0.020
MHR plan-2 H14 0.020
MHR plan-2 HN6 0.020
MHR plan-2 HN6A 0.020
MHR plan-3 N6 0.020
MHR plan-3 C12 0.020
MHR plan-3 HN6 0.020
MHR plan-3 HN6A 0.020
# ------------------------------------------------------
|
