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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
3TO 3TO '3-[2-(3-{[(furan-2-ylmethyl)(methyl)' non-polymer 47 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3TO
#
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
3TO N2 N NH2 0.000 0.000 0.000 0.000
3TO HN2 H H 0.000 0.479 -0.873 -0.205
3TO HN2A H H 0.000 -0.911 0.168 -0.420
3TO C3 C CR6 0.000 0.578 0.946 0.838
3TO N1 N NRD6 0.000 1.766 0.708 1.376
3TO C2 C CR16 0.000 2.349 1.580 2.177
3TO H2 H H 0.000 3.321 1.352 2.597
3TO C4 C CR6 0.000 -0.101 2.128 1.117
3TO C5 C CR16 0.000 0.489 3.063 1.949
3TO H5 H H 0.000 -0.011 3.995 2.177
3TO C1 C CR16 0.000 1.737 2.778 2.486
3TO H1 H H 0.000 2.226 3.489 3.141
3TO C6 C CH2 0.000 -1.457 2.389 0.514
3TO H6 H H 0.000 -1.496 1.965 -0.491
3TO H6A H H 0.000 -1.629 3.466 0.460
3TO C7 C CH2 0.000 -2.535 1.742 1.385
3TO H7 H H 0.000 -2.494 2.167 2.390
3TO H7A H H 0.000 -2.361 0.665 1.439
3TO C8 C CR6 0.000 -3.892 2.003 0.783
3TO C13 C CR16 0.000 -4.605 3.129 1.149
3TO H13 H H 0.000 -4.191 3.821 1.872
3TO C12 C CR16 0.000 -5.847 3.372 0.592
3TO H12 H H 0.000 -6.403 4.258 0.874
3TO C11 C CR16 0.000 -6.380 2.484 -0.323
3TO H11 H H 0.000 -7.354 2.672 -0.756
3TO C10 C CR6 0.000 -5.668 1.355 -0.686
3TO C9 C CR16 0.000 -4.424 1.115 -0.133
3TO H9 H H 0.000 -3.867 0.230 -0.416
3TO C14 C CH2 0.000 -6.249 0.386 -1.685
3TO H14 H H 0.000 -5.439 -0.093 -2.239
3TO H14A H H 0.000 -6.895 0.926 -2.381
3TO N3 N NT 0.000 -7.032 -0.634 -0.977
3TO C20 C CH3 0.000 -6.167 -1.474 -0.138
3TO H20B H H 0.000 -6.756 -2.201 0.359
3TO H20A H H 0.000 -5.448 -1.958 -0.746
3TO H20 H H 0.000 -5.674 -0.869 0.578
3TO C16 C CH2 0.000 -7.805 -1.453 -1.921
3TO H16 H H 0.000 -7.124 -2.085 -2.495
3TO H16A H H 0.000 -8.354 -0.800 -2.602
3TO C15 C CR5 0.000 -8.775 -2.318 -1.160
3TO C17 C CR15 0.000 -10.035 -1.983 -0.828
3TO H17 H H 0.000 -10.536 -1.051 -1.055
3TO C18 C CR15 0.000 -10.579 -3.083 -0.124
3TO H18 H H 0.000 -11.577 -3.154 0.290
3TO C19 C CR15 0.000 -9.619 -4.024 -0.068
3TO H19 H H 0.000 -9.710 -4.994 0.404
3TO O1 O O2 0.000 -8.528 -3.555 -0.697
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
3TO N2 n/a C3 START
3TO HN2 N2 . .
3TO HN2A N2 . .
3TO C3 N2 C4 .
3TO N1 C3 C2 .
3TO C2 N1 H2 .
3TO H2 C2 . .
3TO C4 C3 C6 .
3TO C5 C4 C1 .
3TO H5 C5 . .
3TO C1 C5 H1 .
3TO H1 C1 . .
3TO C6 C4 C7 .
3TO H6 C6 . .
3TO H6A C6 . .
3TO C7 C6 C8 .
3TO H7 C7 . .
3TO H7A C7 . .
3TO C8 C7 C13 .
3TO C13 C8 C12 .
3TO H13 C13 . .
3TO C12 C13 C11 .
3TO H12 C12 . .
3TO C11 C12 C10 .
3TO H11 C11 . .
3TO C10 C11 C14 .
3TO C9 C10 H9 .
3TO H9 C9 . .
3TO C14 C10 N3 .
3TO H14 C14 . .
3TO H14A C14 . .
3TO N3 C14 C16 .
3TO C20 N3 H20 .
3TO H20B C20 . .
3TO H20A C20 . .
3TO H20 C20 . .
3TO C16 N3 C15 .
3TO H16 C16 . .
3TO H16A C16 . .
3TO C15 C16 C17 .
3TO C17 C15 C18 .
3TO H17 C17 . .
3TO C18 C17 C19 .
3TO H18 C18 . .
3TO C19 C18 O1 .
3TO H19 C19 . .
3TO O1 C19 . END
3TO C1 C2 . ADD
3TO O1 C15 . ADD
3TO C8 C9 . 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
3TO C1 C5 double 1.390 0.020
3TO C1 C2 single 1.390 0.020
3TO H1 C1 single 1.083 0.020
3TO N1 C3 single 1.350 0.020
3TO C2 N1 double 1.337 0.020
3TO O1 C15 single 1.370 0.020
3TO O1 C19 single 1.380 0.020
3TO H2 C2 single 1.083 0.020
3TO C3 N2 single 1.355 0.020
3TO HN2 N2 single 1.010 0.020
3TO HN2A N2 single 1.010 0.020
3TO C4 C3 double 1.487 0.020
3TO N3 C14 single 1.469 0.020
3TO C16 N3 single 1.469 0.020
3TO C20 N3 single 1.469 0.020
3TO C6 C4 single 1.511 0.020
3TO C5 C4 single 1.390 0.020
3TO H5 C5 single 1.083 0.020
3TO C7 C6 single 1.524 0.020
3TO H6 C6 single 1.092 0.020
3TO H6A C6 single 1.092 0.020
3TO C8 C7 single 1.511 0.020
3TO H7 C7 single 1.092 0.020
3TO H7A C7 single 1.092 0.020
3TO C13 C8 double 1.390 0.020
3TO C8 C9 single 1.390 0.020
3TO C9 C10 double 1.390 0.020
3TO H9 C9 single 1.083 0.020
3TO C10 C11 single 1.390 0.020
3TO C14 C10 single 1.511 0.020
3TO C11 C12 double 1.390 0.020
3TO H11 C11 single 1.083 0.020
3TO C12 C13 single 1.390 0.020
3TO H12 C12 single 1.083 0.020
3TO H13 C13 single 1.083 0.020
3TO H14 C14 single 1.092 0.020
3TO H14A C14 single 1.092 0.020
3TO C15 C16 single 1.510 0.020
3TO C17 C15 double 1.387 0.020
3TO H16 C16 single 1.092 0.020
3TO H16A C16 single 1.092 0.020
3TO C18 C17 single 1.380 0.020
3TO H17 C17 single 1.083 0.020
3TO C19 C18 double 1.380 0.020
3TO H18 C18 single 1.083 0.020
3TO H19 C19 single 1.083 0.020
3TO H20 C20 single 1.059 0.020
3TO H20A C20 single 1.059 0.020
3TO H20B C20 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
3TO HN2 N2 HN2A 120.000 3.000
3TO HN2 N2 C3 120.000 3.000
3TO HN2A N2 C3 120.000 3.000
3TO N2 C3 N1 120.000 3.000
3TO N2 C3 C4 120.000 3.000
3TO N1 C3 C4 120.000 3.000
3TO C3 N1 C2 120.000 3.000
3TO N1 C2 H2 120.000 3.000
3TO N1 C2 C1 120.000 3.000
3TO H2 C2 C1 120.000 3.000
3TO C3 C4 C5 120.000 3.000
3TO C3 C4 C6 120.000 3.000
3TO C5 C4 C6 120.000 3.000
3TO C4 C5 H5 120.000 3.000
3TO C4 C5 C1 120.000 3.000
3TO H5 C5 C1 120.000 3.000
3TO C5 C1 H1 120.000 3.000
3TO C5 C1 C2 120.000 3.000
3TO H1 C1 C2 120.000 3.000
3TO C4 C6 H6 109.470 3.000
3TO C4 C6 H6A 109.470 3.000
3TO C4 C6 C7 109.470 3.000
3TO H6 C6 H6A 107.900 3.000
3TO H6 C6 C7 109.470 3.000
3TO H6A C6 C7 109.470 3.000
3TO C6 C7 H7 109.470 3.000
3TO C6 C7 H7A 109.470 3.000
3TO C6 C7 C8 109.470 3.000
3TO H7 C7 H7A 107.900 3.000
3TO H7 C7 C8 109.470 3.000
3TO H7A C7 C8 109.470 3.000
3TO C7 C8 C13 120.000 3.000
3TO C7 C8 C9 120.000 3.000
3TO C13 C8 C9 120.000 3.000
3TO C8 C13 H13 120.000 3.000
3TO C8 C13 C12 120.000 3.000
3TO H13 C13 C12 120.000 3.000
3TO C13 C12 H12 120.000 3.000
3TO C13 C12 C11 120.000 3.000
3TO H12 C12 C11 120.000 3.000
3TO C12 C11 H11 120.000 3.000
3TO C12 C11 C10 120.000 3.000
3TO H11 C11 C10 120.000 3.000
3TO C11 C10 C9 120.000 3.000
3TO C11 C10 C14 120.000 3.000
3TO C9 C10 C14 120.000 3.000
3TO C10 C9 H9 120.000 3.000
3TO C10 C9 C8 120.000 3.000
3TO H9 C9 C8 120.000 3.000
3TO C10 C14 H14 109.470 3.000
3TO C10 C14 H14A 109.470 3.000
3TO C10 C14 N3 109.500 3.000
3TO H14 C14 H14A 107.900 3.000
3TO H14 C14 N3 109.470 3.000
3TO H14A C14 N3 109.470 3.000
3TO C14 N3 C20 109.470 3.000
3TO C14 N3 C16 109.470 3.000
3TO C20 N3 C16 109.470 3.000
3TO N3 C20 H20B 109.470 3.000
3TO N3 C20 H20A 109.470 3.000
3TO N3 C20 H20 109.470 3.000
3TO H20B C20 H20A 109.470 3.000
3TO H20B C20 H20 109.470 3.000
3TO H20A C20 H20 109.470 3.000
3TO N3 C16 H16 109.470 3.000
3TO N3 C16 H16A 109.470 3.000
3TO N3 C16 C15 109.500 3.000
3TO H16 C16 H16A 107.900 3.000
3TO H16 C16 C15 109.470 3.000
3TO H16A C16 C15 109.470 3.000
3TO C16 C15 C17 126.000 3.000
3TO C16 C15 O1 126.000 3.000
3TO C17 C15 O1 108.000 3.000
3TO C15 C17 H17 126.000 3.000
3TO C15 C17 C18 108.000 3.000
3TO H17 C17 C18 126.000 3.000
3TO C17 C18 H18 126.000 3.000
3TO C17 C18 C19 108.000 3.000
3TO H18 C18 C19 126.000 3.000
3TO C18 C19 H19 126.000 3.000
3TO C18 C19 O1 108.000 3.000
3TO H19 C19 O1 126.000 3.000
3TO C19 O1 C15 108.000 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
3TO CONST_1 HN2A N2 C3 C4 0.619 0.000 0
3TO CONST_2 N2 C3 N1 C2 180.000 0.000 0
3TO CONST_3 C3 N1 C2 C1 0.000 0.000 0
3TO CONST_4 N2 C3 C4 C6 0.000 0.000 0
3TO CONST_5 C3 C4 C5 C1 0.000 0.000 0
3TO CONST_6 C4 C5 C1 C2 0.000 0.000 0
3TO CONST_7 C5 C1 C2 N1 0.000 0.000 0
3TO var_1 C3 C4 C6 C7 85.020 20.000 2
3TO var_2 C4 C6 C7 C8 180.000 20.000 3
3TO var_3 C6 C7 C8 C13 -90.258 20.000 2
3TO CONST_8 C7 C8 C9 C10 180.000 0.000 0
3TO CONST_9 C7 C8 C13 C12 180.000 0.000 0
3TO CONST_10 C8 C13 C12 C11 0.000 0.000 0
3TO CONST_11 C13 C12 C11 C10 0.000 0.000 0
3TO CONST_12 C12 C11 C10 C14 180.000 0.000 0
3TO CONST_13 C11 C10 C9 C8 0.000 0.000 0
3TO var_4 C11 C10 C14 N3 -89.979 20.000 2
3TO var_5 C10 C14 N3 C16 170.002 20.000 1
3TO var_6 C14 N3 C20 H20 60.057 20.000 1
3TO var_7 C14 N3 C16 C15 -170.019 20.000 1
3TO var_8 N3 C16 C15 C17 90.002 20.000 2
3TO CONST_14 C16 C15 C17 C18 180.000 0.000 0
3TO CONST_15 C15 C17 C18 C19 0.000 0.000 0
3TO CONST_16 C17 C18 C19 O1 0.000 0.000 0
3TO CONST_17 C18 C19 O1 C15 0.000 0.000 0
3TO CONST_18 C19 O1 C15 C16 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
3TO chir_01 N3 C14 C16 C20 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
3TO plan-1 C1 0.020
3TO plan-1 C2 0.020
3TO plan-1 C5 0.020
3TO plan-1 H1 0.020
3TO plan-1 N1 0.020
3TO plan-1 C3 0.020
3TO plan-1 C4 0.020
3TO plan-1 H2 0.020
3TO plan-1 N2 0.020
3TO plan-1 C6 0.020
3TO plan-1 H5 0.020
3TO plan-1 HN2 0.020
3TO plan-1 HN2A 0.020
3TO plan-2 N2 0.020
3TO plan-2 C3 0.020
3TO plan-2 HN2 0.020
3TO plan-2 HN2A 0.020
3TO plan-3 C8 0.020
3TO plan-3 C7 0.020
3TO plan-3 C9 0.020
3TO plan-3 C13 0.020
3TO plan-3 C10 0.020
3TO plan-3 C11 0.020
3TO plan-3 C12 0.020
3TO plan-3 H9 0.020
3TO plan-3 C14 0.020
3TO plan-3 H11 0.020
3TO plan-3 H12 0.020
3TO plan-3 H13 0.020
3TO plan-4 C15 0.020
3TO plan-4 O1 0.020
3TO plan-4 C16 0.020
3TO plan-4 C17 0.020
3TO plan-4 C18 0.020
3TO plan-4 C19 0.020
3TO plan-4 H17 0.020
3TO plan-4 H18 0.020
3TO plan-4 H19 0.020
# ------------------------------------------------------
|
