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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
37D 37D 'methyl 5-furan-2-yl-3-methyl-1H-pyra' non-polymer 25 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_37D
#
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
37D O14 O O -0.500 0.000 0.000 0.000
37D C11 C C 0.000 -0.815 -0.116 -0.942
37D O12 O O2 -0.500 -0.816 0.719 -1.874
37D C13 C CH3 0.000 0.155 1.860 -1.869
37D H13B H H 0.000 0.014 2.463 -1.002
37D H13A H H 0.000 1.155 1.496 -1.869
37D H13 H H 0.000 0.015 2.469 -2.731
37D C10 C CR5 0.000 -1.768 -1.231 -0.954
37D C9 C CR5 0.000 -1.565 -2.504 -1.530
37D C15 C CH3 0.000 -0.319 -2.958 -2.247
37D H15B H H 0.000 -0.577 -3.673 -2.985
37D H15A H H 0.000 0.146 -2.126 -2.709
37D H15 H H 0.000 0.349 -3.395 -1.551
37D N8 N NRD5 0.000 -2.635 -3.222 -1.335
37D N7 N NR15 0.000 -3.579 -2.467 -0.632
37D HN7 H H 0.000 -4.523 -2.792 -0.339
37D C6 C CR5 0.000 -3.052 -1.236 -0.396
37D C4 C CR5 0.000 -3.701 -0.126 0.312
37D O3 O O2 0.000 -3.134 0.653 1.254
37D C2 C CR15 0.000 -4.026 1.562 1.678
37D H2 H H 0.000 -3.846 2.318 2.432
37D C5 C CR15 0.000 -4.986 0.298 0.131
37D H5 H H 0.000 -5.713 -0.116 -0.556
37D C1 C CR15 0.000 -5.182 1.378 1.010
37D H1 H H 0.000 -6.092 1.954 1.128
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
37D O14 n/a C11 START
37D C11 O14 C10 .
37D O12 C11 C13 .
37D C13 O12 H13 .
37D H13B C13 . .
37D H13A C13 . .
37D H13 C13 . .
37D C10 C11 C9 .
37D C9 C10 N8 .
37D C15 C9 H15 .
37D H15B C15 . .
37D H15A C15 . .
37D H15 C15 . .
37D N8 C9 N7 .
37D N7 N8 C6 .
37D HN7 N7 . .
37D C6 N7 C4 .
37D C4 C6 C5 .
37D O3 C4 C2 .
37D C2 O3 H2 .
37D H2 C2 . .
37D C5 C4 C1 .
37D H5 C5 . .
37D C1 C5 H1 .
37D H1 C1 . END
37D C1 C2 . ADD
37D C6 C10 . 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
37D C1 C2 double 1.380 0.020
37D C1 C5 single 1.380 0.020
37D C2 O3 single 1.380 0.020
37D C5 C4 double 1.387 0.020
37D C4 C6 single 1.490 0.020
37D O3 C4 single 1.370 0.020
37D C6 C10 double 1.490 0.020
37D C6 N7 single 1.340 0.020
37D C9 C10 single 1.490 0.020
37D C15 C9 single 1.506 0.020
37D N8 C9 double 1.350 0.020
37D C10 C11 single 1.490 0.020
37D C11 O14 deloc 1.220 0.020
37D O12 C11 deloc 1.454 0.020
37D C13 O12 single 1.426 0.020
37D N7 N8 single 1.402 0.020
37D H1 C1 single 1.083 0.020
37D H2 C2 single 1.083 0.020
37D H5 C5 single 1.083 0.020
37D H13 C13 single 1.059 0.020
37D H13A C13 single 1.059 0.020
37D H13B C13 single 1.059 0.020
37D H15 C15 single 1.059 0.020
37D H15A C15 single 1.059 0.020
37D H15B C15 single 1.059 0.020
37D HN7 N7 single 1.040 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
37D O14 C11 O12 119.000 3.000
37D O14 C11 C10 120.500 3.000
37D O12 C11 C10 120.000 3.000
37D C11 O12 C13 120.000 3.000
37D O12 C13 H13B 109.470 3.000
37D O12 C13 H13A 109.470 3.000
37D O12 C13 H13 109.470 3.000
37D H13B C13 H13A 109.470 3.000
37D H13B C13 H13 109.470 3.000
37D H13A C13 H13 109.470 3.000
37D C11 C10 C9 117.000 3.000
37D C11 C10 C6 117.000 3.000
37D C9 C10 C6 108.000 3.000
37D C10 C9 C15 126.000 3.000
37D C10 C9 N8 108.000 3.000
37D C15 C9 N8 126.000 3.000
37D C9 C15 H15B 109.470 3.000
37D C9 C15 H15A 109.470 3.000
37D C9 C15 H15 109.470 3.000
37D H15B C15 H15A 109.470 3.000
37D H15B C15 H15 109.470 3.000
37D H15A C15 H15 109.470 3.000
37D C9 N8 N7 108.000 3.000
37D N8 N7 HN7 108.000 3.000
37D N8 N7 C6 108.000 3.000
37D HN7 N7 C6 126.000 3.000
37D N7 C6 C4 108.000 3.000
37D N7 C6 C10 108.000 3.000
37D C4 C6 C10 108.000 3.000
37D C6 C4 O3 108.000 3.000
37D C6 C4 C5 108.000 3.000
37D O3 C4 C5 108.000 3.000
37D C4 O3 C2 108.000 3.000
37D O3 C2 H2 126.000 3.000
37D O3 C2 C1 108.000 3.000
37D H2 C2 C1 126.000 3.000
37D C4 C5 H5 126.000 3.000
37D C4 C5 C1 108.000 3.000
37D H5 C5 C1 126.000 3.000
37D C5 C1 H1 126.000 3.000
37D C5 C1 C2 108.000 3.000
37D H1 C1 C2 126.000 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
37D var_1 O14 C11 O12 C13 -0.004 20.000 1
37D var_2 C11 O12 C13 H13 179.992 20.000 1
37D var_3 O14 C11 C10 C9 -90.007 20.000 1
37D CONST_1 C11 C10 C9 N8 180.000 0.000 0
37D var_4 C10 C9 C15 H15 89.905 20.000 1
37D CONST_2 C10 C9 N8 N7 0.000 0.000 0
37D CONST_3 C9 N8 N7 C6 0.000 0.000 0
37D CONST_4 N8 N7 C6 C4 180.000 0.000 0
37D CONST_5 N7 C6 C10 C11 180.000 0.000 0
37D CONST_6 N7 C6 C4 C5 0.000 0.000 0
37D CONST_7 C6 C4 O3 C2 180.000 0.000 0
37D CONST_8 C4 O3 C2 C1 0.000 0.000 0
37D CONST_9 C6 C4 C5 C1 180.000 0.000 0
37D CONST_10 C4 C5 C1 C2 0.000 0.000 0
37D CONST_11 C5 C1 C2 O3 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
37D plan-1 C1 0.020
37D plan-1 C2 0.020
37D plan-1 C5 0.020
37D plan-1 H1 0.020
37D plan-1 C4 0.020
37D plan-1 O3 0.020
37D plan-1 H2 0.020
37D plan-1 C6 0.020
37D plan-1 H5 0.020
37D plan-2 C6 0.020
37D plan-2 C4 0.020
37D plan-2 C10 0.020
37D plan-2 N7 0.020
37D plan-2 C9 0.020
37D plan-2 N8 0.020
37D plan-2 C15 0.020
37D plan-2 C11 0.020
37D plan-2 HN7 0.020
37D plan-3 C11 0.020
37D plan-3 C10 0.020
37D plan-3 O14 0.020
37D plan-3 O12 0.020
# ------------------------------------------------------
|
