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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
CTF CTF '(17beta)-17-(cyanomethyl)-2-methoxye' non-polymer 56 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CTF
#
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
CTF N2 N NS 0.000 0.000 0.000 0.000
CTF C21 C CSP 0.000 -1.084 -0.156 -0.302
CTF C20 C CH2 0.000 -2.489 -0.359 -0.692
CTF H20 H H 0.000 -2.555 -0.447 -1.778
CTF H20A H H 0.000 -3.085 0.493 -0.359
CTF C17 C CH1 0.000 -3.019 -1.639 -0.042
CTF H17 H H 0.000 -2.354 -2.485 -0.267
CTF C14 C CT 0.000 -4.432 -1.933 -0.532
CTF C16 C CH3 0.000 -5.148 -0.612 -0.822
CTF H16B H H 0.000 -5.114 0.005 0.038
CTF H16A H H 0.000 -4.668 -0.119 -1.628
CTF H16 H H 0.000 -6.158 -0.804 -1.078
CTF C13 C CH2 0.000 -4.566 -2.855 -1.726
CTF H13 H H 0.000 -4.134 -3.833 -1.501
CTF H13A H H 0.000 -4.061 -2.427 -2.595
CTF C12 C CH2 0.000 -6.067 -3.013 -2.029
CTF H12 H H 0.000 -6.187 -3.711 -2.860
CTF H12A H H 0.000 -6.474 -2.039 -2.312
CTF C8 C CH1 0.000 -6.810 -3.540 -0.810
CTF H8 H H 0.000 -6.406 -4.535 -0.575
CTF C4 C CR6 0.000 -8.280 -3.692 -1.075
CTF C3 C CR16 0.000 -8.681 -4.077 -2.347
CTF H3 H H 0.000 -7.937 -4.241 -3.117
CTF C2 C CR6 0.000 -10.020 -4.252 -2.641
CTF O4 O O2 0.000 -10.404 -4.628 -3.890
CTF C7 C CH3 0.000 -9.369 -4.829 -4.854
CTF H7B H H 0.000 -8.713 -5.588 -4.516
CTF H7A H H 0.000 -9.798 -5.119 -5.778
CTF H7 H H 0.000 -8.828 -3.927 -4.984
CTF C18 C CH2 0.000 -3.148 -1.449 1.490
CTF H18 H H 0.000 -2.892 -0.428 1.780
CTF H18A H H 0.000 -2.506 -2.151 2.026
CTF C19 C CH2 0.000 -4.635 -1.732 1.842
CTF H19 H H 0.000 -5.241 -0.823 1.864
CTF H19A H H 0.000 -4.748 -2.266 2.787
CTF C15 C CH1 0.000 -5.097 -2.628 0.688
CTF H15 H H 0.000 -4.714 -3.651 0.812
CTF C9 C CH1 0.000 -6.587 -2.642 0.413
CTF H9 H H 0.000 -6.938 -1.623 0.200
CTF C10 C CH2 0.000 -7.377 -3.233 1.581
CTF H10 H H 0.000 -7.108 -2.726 2.510
CTF H10A H H 0.000 -7.165 -4.300 1.675
CTF C11 C CH2 0.000 -8.866 -3.030 1.301
CTF H11 H H 0.000 -9.101 -1.970 1.419
CTF H11A H H 0.000 -9.439 -3.611 2.027
CTF C5 C CR6 0.000 -9.223 -3.474 -0.094
CTF C6 C CR16 0.000 -10.570 -3.658 -0.383
CTF H6 H H 0.000 -11.311 -3.501 0.391
CTF C1 C CR6 0.000 -10.974 -4.039 -1.650
CTF O3 O O2 0.000 -12.295 -4.210 -1.923
CTF S1 S ST 0.000 -12.801 -5.623 -1.670
CTF O1 O OS 0.000 -11.765 -6.502 -2.088
CTF O2 O OS 0.000 -14.122 -5.675 -2.191
CTF N1 N NH2 0.000 -12.937 -5.808 -0.030
CTF HN1A H H 0.000 -13.263 -6.686 0.371
CTF HN1 H H 0.000 -12.697 -5.047 0.603
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
CTF N2 n/a C21 START
CTF C21 N2 C20 .
CTF C20 C21 C17 .
CTF H20 C20 . .
CTF H20A C20 . .
CTF C17 C20 C18 .
CTF H17 C17 . .
CTF C14 C17 C13 .
CTF C16 C14 H16 .
CTF H16B C16 . .
CTF H16A C16 . .
CTF H16 C16 . .
CTF C13 C14 C12 .
CTF H13 C13 . .
CTF H13A C13 . .
CTF C12 C13 C8 .
CTF H12 C12 . .
CTF H12A C12 . .
CTF C8 C12 C4 .
CTF H8 C8 . .
CTF C4 C8 C3 .
CTF C3 C4 C2 .
CTF H3 C3 . .
CTF C2 C3 O4 .
CTF O4 C2 C7 .
CTF C7 O4 H7 .
CTF H7B C7 . .
CTF H7A C7 . .
CTF H7 C7 . .
CTF C18 C17 C19 .
CTF H18 C18 . .
CTF H18A C18 . .
CTF C19 C18 C15 .
CTF H19 C19 . .
CTF H19A C19 . .
CTF C15 C19 C9 .
CTF H15 C15 . .
CTF C9 C15 C10 .
CTF H9 C9 . .
CTF C10 C9 C11 .
CTF H10 C10 . .
CTF H10A C10 . .
CTF C11 C10 C5 .
CTF H11 C11 . .
CTF H11A C11 . .
CTF C5 C11 C6 .
CTF C6 C5 C1 .
CTF H6 C6 . .
CTF C1 C6 O3 .
CTF O3 C1 S1 .
CTF S1 O3 N1 .
CTF O1 S1 . .
CTF O2 S1 . .
CTF N1 S1 HN1 .
CTF HN1A N1 . .
CTF HN1 N1 . END
CTF C1 C2 . ADD
CTF C4 C5 . ADD
CTF C8 C9 . ADD
CTF C14 C15 . 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
CTF C1 C2 double 1.487 0.020
CTF O3 C1 single 1.370 0.020
CTF C1 C6 single 1.390 0.020
CTF O1 S1 double 1.436 0.020
CTF O2 S1 double 1.436 0.020
CTF C2 C3 single 1.390 0.020
CTF O4 C2 single 1.370 0.020
CTF C3 C4 double 1.390 0.020
CTF C4 C5 single 1.487 0.020
CTF C4 C8 single 1.480 0.020
CTF N1 S1 single 1.600 0.020
CTF S1 O3 single 1.535 0.020
CTF C6 C5 double 1.390 0.020
CTF C5 C11 single 1.511 0.020
CTF C7 O4 single 1.426 0.020
CTF C8 C9 single 1.524 0.020
CTF C8 C12 single 1.524 0.020
CTF C10 C9 single 1.524 0.020
CTF C9 C15 single 1.524 0.020
CTF C11 C10 single 1.524 0.020
CTF C12 C13 single 1.524 0.020
CTF C13 C14 single 1.524 0.020
CTF C14 C15 single 1.524 0.020
CTF C16 C14 single 1.524 0.020
CTF C14 C17 single 1.524 0.020
CTF C15 C19 single 1.524 0.020
CTF C18 C17 single 1.524 0.020
CTF C17 C20 single 1.524 0.020
CTF C19 C18 single 1.524 0.020
CTF C20 C21 single 1.470 0.020
CTF C21 N2 triple 1.158 0.020
CTF H3 C3 single 1.083 0.020
CTF HN1 N1 single 1.010 0.020
CTF HN1A N1 single 1.010 0.020
CTF H6 C6 single 1.083 0.020
CTF H7 C7 single 1.059 0.020
CTF H7A C7 single 1.059 0.020
CTF H7B C7 single 1.059 0.020
CTF H8 C8 single 1.099 0.020
CTF H9 C9 single 1.099 0.020
CTF H10 C10 single 1.092 0.020
CTF H10A C10 single 1.092 0.020
CTF H11 C11 single 1.092 0.020
CTF H11A C11 single 1.092 0.020
CTF H12 C12 single 1.092 0.020
CTF H12A C12 single 1.092 0.020
CTF H13 C13 single 1.092 0.020
CTF H13A C13 single 1.092 0.020
CTF H15 C15 single 1.099 0.020
CTF H16 C16 single 1.059 0.020
CTF H16A C16 single 1.059 0.020
CTF H16B C16 single 1.059 0.020
CTF H17 C17 single 1.099 0.020
CTF H18 C18 single 1.092 0.020
CTF H18A C18 single 1.092 0.020
CTF H19 C19 single 1.092 0.020
CTF H19A C19 single 1.092 0.020
CTF H20 C20 single 1.092 0.020
CTF H20A C20 single 1.092 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
CTF N2 C21 C20 180.000 3.000
CTF C21 C20 H20 109.500 3.000
CTF C21 C20 H20A 109.500 3.000
CTF C21 C20 C17 109.500 3.000
CTF H20 C20 H20A 107.900 3.000
CTF H20 C20 C17 109.470 3.000
CTF H20A C20 C17 109.470 3.000
CTF C20 C17 H17 108.340 3.000
CTF C20 C17 C14 111.000 3.000
CTF C20 C17 C18 109.470 3.000
CTF H17 C17 C14 108.340 3.000
CTF H17 C17 C18 108.340 3.000
CTF C14 C17 C18 111.000 3.000
CTF C17 C14 C16 111.000 3.000
CTF C17 C14 C13 111.000 3.000
CTF C17 C14 C15 111.000 3.000
CTF C16 C14 C13 111.000 3.000
CTF C16 C14 C15 111.000 3.000
CTF C13 C14 C15 111.000 3.000
CTF C14 C16 H16B 109.470 3.000
CTF C14 C16 H16A 109.470 3.000
CTF C14 C16 H16 109.470 3.000
CTF H16B C16 H16A 109.470 3.000
CTF H16B C16 H16 109.470 3.000
CTF H16A C16 H16 109.470 3.000
CTF C14 C13 H13 109.470 3.000
CTF C14 C13 H13A 109.470 3.000
CTF C14 C13 C12 111.000 3.000
CTF H13 C13 H13A 107.900 3.000
CTF H13 C13 C12 109.470 3.000
CTF H13A C13 C12 109.470 3.000
CTF C13 C12 H12 109.470 3.000
CTF C13 C12 H12A 109.470 3.000
CTF C13 C12 C8 111.000 3.000
CTF H12 C12 H12A 107.900 3.000
CTF H12 C12 C8 109.470 3.000
CTF H12A C12 C8 109.470 3.000
CTF C12 C8 H8 108.340 3.000
CTF C12 C8 C4 109.470 3.000
CTF C12 C8 C9 111.000 3.000
CTF H8 C8 C4 109.470 3.000
CTF H8 C8 C9 108.340 3.000
CTF C4 C8 C9 109.470 3.000
CTF C8 C4 C3 120.000 3.000
CTF C8 C4 C5 120.000 3.000
CTF C3 C4 C5 120.000 3.000
CTF C4 C3 H3 120.000 3.000
CTF C4 C3 C2 120.000 3.000
CTF H3 C3 C2 120.000 3.000
CTF C3 C2 O4 120.000 3.000
CTF C3 C2 C1 120.000 3.000
CTF O4 C2 C1 120.000 3.000
CTF C2 O4 C7 120.000 3.000
CTF O4 C7 H7B 109.470 3.000
CTF O4 C7 H7A 109.470 3.000
CTF O4 C7 H7 109.470 3.000
CTF H7B C7 H7A 109.470 3.000
CTF H7B C7 H7 109.470 3.000
CTF H7A C7 H7 109.470 3.000
CTF C17 C18 H18 109.470 3.000
CTF C17 C18 H18A 109.470 3.000
CTF C17 C18 C19 111.000 3.000
CTF H18 C18 H18A 107.900 3.000
CTF H18 C18 C19 109.470 3.000
CTF H18A C18 C19 109.470 3.000
CTF C18 C19 H19 109.470 3.000
CTF C18 C19 H19A 109.470 3.000
CTF C18 C19 C15 111.000 3.000
CTF H19 C19 H19A 107.900 3.000
CTF H19 C19 C15 109.470 3.000
CTF H19A C19 C15 109.470 3.000
CTF C19 C15 H15 108.340 3.000
CTF C19 C15 C9 111.000 3.000
CTF C19 C15 C14 111.000 3.000
CTF H15 C15 C9 108.340 3.000
CTF H15 C15 C14 108.340 3.000
CTF C9 C15 C14 111.000 3.000
CTF C15 C9 H9 108.340 3.000
CTF C15 C9 C10 111.000 3.000
CTF C15 C9 C8 111.000 3.000
CTF H9 C9 C10 108.340 3.000
CTF H9 C9 C8 108.340 3.000
CTF C10 C9 C8 111.000 3.000
CTF C9 C10 H10 109.470 3.000
CTF C9 C10 H10A 109.470 3.000
CTF C9 C10 C11 111.000 3.000
CTF H10 C10 H10A 107.900 3.000
CTF H10 C10 C11 109.470 3.000
CTF H10A C10 C11 109.470 3.000
CTF C10 C11 H11 109.470 3.000
CTF C10 C11 H11A 109.470 3.000
CTF C10 C11 C5 109.470 3.000
CTF H11 C11 H11A 107.900 3.000
CTF H11 C11 C5 109.470 3.000
CTF H11A C11 C5 109.470 3.000
CTF C11 C5 C6 120.000 3.000
CTF C11 C5 C4 120.000 3.000
CTF C6 C5 C4 120.000 3.000
CTF C5 C6 H6 120.000 3.000
CTF C5 C6 C1 120.000 3.000
CTF H6 C6 C1 120.000 3.000
CTF C6 C1 O3 120.000 3.000
CTF C6 C1 C2 120.000 3.000
CTF O3 C1 C2 120.000 3.000
CTF C1 O3 S1 120.000 3.000
CTF O3 S1 O1 109.500 3.000
CTF O3 S1 O2 109.500 3.000
CTF O3 S1 N1 109.500 3.000
CTF O1 S1 O2 109.500 3.000
CTF O1 S1 N1 109.500 3.000
CTF O2 S1 N1 109.500 3.000
CTF S1 N1 HN1A 120.000 3.000
CTF S1 N1 HN1 120.000 3.000
CTF HN1A N1 HN1 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
CTF var_1 N2 C21 C20 C17 2.031 20.000 1
CTF var_2 C21 C20 C17 C18 69.129 20.000 3
CTF var_3 C20 C17 C14 C13 90.000 20.000 1
CTF var_4 C17 C14 C15 C19 30.000 20.000 1
CTF var_5 C17 C14 C16 H16 -174.889 20.000 1
CTF var_6 C17 C14 C13 C12 180.000 20.000 1
CTF var_7 C14 C13 C12 C8 -60.000 20.000 3
CTF var_8 C13 C12 C8 C4 180.000 20.000 3
CTF var_9 C12 C8 C9 C15 -60.000 20.000 3
CTF var_10 C12 C8 C4 C3 30.000 20.000 1
CTF CONST_1 C8 C4 C5 C11 0.000 0.000 0
CTF CONST_2 C8 C4 C3 C2 180.000 0.000 0
CTF CONST_3 C4 C3 C2 O4 180.000 0.000 0
CTF var_11 C3 C2 O4 C7 0.079 20.000 1
CTF var_12 C2 O4 C7 H7 -60.104 20.000 1
CTF var_13 C20 C17 C18 C19 120.000 20.000 3
CTF var_14 C17 C18 C19 C15 30.000 20.000 3
CTF var_15 C18 C19 C15 C9 -150.000 20.000 3
CTF var_16 C19 C15 C9 C10 -60.000 20.000 3
CTF var_17 C15 C9 C10 C11 180.000 20.000 3
CTF var_18 C9 C10 C11 C5 60.000 20.000 3
CTF var_19 C10 C11 C5 C6 150.000 20.000 2
CTF CONST_4 C11 C5 C6 C1 180.000 0.000 0
CTF CONST_5 C5 C6 C1 O3 180.000 0.000 0
CTF CONST_6 C6 C1 C2 C3 0.000 0.000 0
CTF var_20 C6 C1 O3 S1 -89.754 20.000 1
CTF var_21 C1 O3 S1 N1 75.031 20.000 1
CTF var_22 O3 S1 N1 HN1 -0.044 20.000 1
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
CTF chir_01 S1 O1 O2 N1 negativ
CTF chir_02 C8 C4 C9 C12 positiv
CTF chir_03 C9 C8 C10 C15 negativ
CTF chir_04 C14 C13 C15 C16 positiv
CTF chir_05 C15 C9 C14 C19 negativ
CTF chir_06 C17 C14 C18 C20 positiv
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
CTF plan-1 C1 0.020
CTF plan-1 C2 0.020
CTF plan-1 O3 0.020
CTF plan-1 C6 0.020
CTF plan-1 C3 0.020
CTF plan-1 C4 0.020
CTF plan-1 C5 0.020
CTF plan-1 O4 0.020
CTF plan-1 H3 0.020
CTF plan-1 C8 0.020
CTF plan-1 C11 0.020
CTF plan-1 H6 0.020
CTF plan-2 N1 0.020
CTF plan-2 S1 0.020
CTF plan-2 HN1 0.020
CTF plan-2 HN1A 0.020
# ------------------------------------------------------
|
