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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
7CS 7CS '"(3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.' non-polymer 40 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7CS
#
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
7CS O4 O O -0.500 0.000 0.000 0.000
7CS C9 C C 0.000 -1.135 0.515 -0.108
7CS C12 C CR5 0.000 -2.305 -0.335 -0.359
7CS C16 C CR56 0.000 -2.316 -1.801 -0.511
7CS C17 C CR16 0.000 -1.337 -2.791 -0.471
7CS H17 H H 0.000 -0.298 -2.541 -0.294
7CS C18 C CR16 0.000 -1.730 -4.104 -0.663
7CS H18 H H 0.000 -1.000 -4.903 -0.639
7CS C13 C CR16 0.000 -3.069 -4.385 -0.886
7CS H13 H H 0.000 -3.376 -5.412 -1.035
7CS C15 C CR56 0.000 -3.655 -2.157 -0.743
7CS N14 N NRD6 0.000 -3.976 -3.432 -0.921
7CS N10 N NR15 0.000 -4.395 -0.996 -0.732
7CS HN10 H H 0.000 -5.424 -0.948 -0.877
7CS C11 C CR15 0.000 -3.598 0.076 -0.506
7CS H11 H H 0.000 -3.935 1.103 -0.450
7CS O3 O O2 -0.500 -1.273 1.753 0.000
7CS C3 C CH1 0.000 -0.083 2.628 0.258
7CS H3 H H 0.000 0.801 2.151 -0.188
7CS C4 C CH2 0.000 -0.243 4.022 -0.355
7CS H41 H H 0.000 -0.510 3.933 -1.410
7CS H42 H H 0.000 0.694 4.574 -0.263
7CS C5 C CH1 0.000 -1.357 4.770 0.396
7CS H5 H H 0.000 -1.617 5.723 -0.084
7CS C6 C CH2 0.000 -2.570 3.819 0.513
7CS H62 H H 0.000 -2.619 3.122 -0.327
7CS H61 H H 0.000 -3.510 4.370 0.583
7CS C2 C CH2 0.000 0.142 2.749 1.768
7CS H21 H H 0.000 1.097 3.241 1.960
7CS H22 H H 0.000 0.148 1.755 2.221
7CS C1 C CH1 0.000 -0.998 3.583 2.375
7CS H1 H H 0.000 -0.972 3.590 3.474
7CS C7 C CH2 0.000 -2.333 3.035 1.820
7CS H72 H H 0.000 -3.161 3.215 2.509
7CS H71 H H 0.000 -2.271 1.967 1.600
7CS N1 N NT 0.000 -0.898 4.950 1.799
7CS C8 C CH3 0.000 -1.766 5.891 2.520
7CS H83 H H 0.000 -1.418 6.002 3.514
7CS H82 H H 0.000 -1.750 6.831 2.033
7CS H81 H H 0.000 -2.757 5.517 2.533
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
7CS O4 n/a C9 START
7CS C9 O4 O3 .
7CS C12 C9 C16 .
7CS C16 C12 C15 .
7CS C17 C16 C18 .
7CS H17 C17 . .
7CS C18 C17 C13 .
7CS H18 C18 . .
7CS C13 C18 H13 .
7CS H13 C13 . .
7CS C15 C16 N10 .
7CS N14 C15 . .
7CS N10 C15 C11 .
7CS HN10 N10 . .
7CS C11 N10 H11 .
7CS H11 C11 . .
7CS O3 C9 C3 .
7CS C3 O3 C2 .
7CS H3 C3 . .
7CS C4 C3 C5 .
7CS H41 C4 . .
7CS H42 C4 . .
7CS C5 C4 C6 .
7CS H5 C5 . .
7CS C6 C5 H61 .
7CS H62 C6 . .
7CS H61 C6 . .
7CS C2 C3 C1 .
7CS H21 C2 . .
7CS H22 C2 . .
7CS C1 C2 N1 .
7CS H1 C1 . .
7CS C7 C1 H71 .
7CS H72 C7 . .
7CS H71 C7 . .
7CS N1 C1 C8 .
7CS C8 N1 H81 .
7CS H83 C8 . .
7CS H82 C8 . .
7CS H81 C8 . END
7CS C12 C11 . ADD
7CS C7 C6 . ADD
7CS N1 C5 . ADD
7CS C13 N14 . 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
7CS C16 C12 single 1.490 0.020
7CS C12 C11 double 1.387 0.020
7CS C12 C9 single 1.490 0.020
7CS C9 O4 deloc 1.220 0.020
7CS C8 N1 single 1.469 0.020
7CS H81 C8 single 1.059 0.020
7CS H82 C8 single 1.059 0.020
7CS H83 C8 single 1.059 0.020
7CS O3 C9 deloc 1.454 0.020
7CS C11 N10 single 1.350 0.020
7CS H11 C11 single 1.083 0.020
7CS C3 O3 single 1.426 0.020
7CS C7 C6 single 1.524 0.020
7CS C7 C1 single 1.524 0.020
7CS H71 C7 single 1.092 0.020
7CS H72 C7 single 1.092 0.020
7CS C6 C5 single 1.524 0.020
7CS H61 C6 single 1.092 0.020
7CS H62 C6 single 1.092 0.020
7CS N1 C5 single 1.469 0.020
7CS N1 C1 single 1.469 0.020
7CS C5 C4 single 1.524 0.020
7CS H5 C5 single 1.099 0.020
7CS C4 C3 single 1.524 0.020
7CS H41 C4 single 1.092 0.020
7CS H42 C4 single 1.092 0.020
7CS C1 C2 single 1.524 0.020
7CS H1 C1 single 1.099 0.020
7CS C2 C3 single 1.524 0.020
7CS H21 C2 single 1.092 0.020
7CS H22 C2 single 1.092 0.020
7CS H3 C3 single 1.099 0.020
7CS C13 N14 double 1.337 0.020
7CS C13 C18 single 1.390 0.020
7CS H13 C13 single 1.083 0.020
7CS N14 C15 single 1.355 0.020
7CS N10 C15 single 1.340 0.020
7CS C15 C16 double 1.490 0.020
7CS C17 C16 single 1.390 0.020
7CS C18 C17 double 1.390 0.020
7CS H17 C17 single 1.083 0.020
7CS H18 C18 single 1.083 0.020
7CS HN10 N10 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
7CS O4 C9 C12 120.500 3.000
7CS O4 C9 O3 119.000 3.000
7CS C12 C9 O3 120.000 3.000
7CS C9 C12 C16 108.000 3.000
7CS C9 C12 C11 126.000 3.000
7CS C16 C12 C11 108.000 3.000
7CS C12 C16 C17 126.000 3.000
7CS C12 C16 C15 108.000 3.000
7CS C17 C16 C15 120.000 3.000
7CS C16 C17 H17 120.000 3.000
7CS C16 C17 C18 120.000 3.000
7CS H17 C17 C18 120.000 3.000
7CS C17 C18 H18 120.000 3.000
7CS C17 C18 C13 120.000 3.000
7CS H18 C18 C13 120.000 3.000
7CS C18 C13 H13 120.000 3.000
7CS C18 C13 N14 120.000 3.000
7CS H13 C13 N14 120.000 3.000
7CS C16 C15 N14 120.000 3.000
7CS C16 C15 N10 108.000 3.000
7CS N14 C15 N10 132.000 3.000
7CS C15 N14 C13 120.000 3.000
7CS C15 N10 HN10 126.000 3.000
7CS C15 N10 C11 108.000 3.000
7CS HN10 N10 C11 126.000 3.000
7CS N10 C11 H11 126.000 3.000
7CS N10 C11 C12 108.000 3.000
7CS H11 C11 C12 126.000 3.000
7CS C9 O3 C3 111.800 3.000
7CS O3 C3 H3 109.470 3.000
7CS O3 C3 C4 109.470 3.000
7CS O3 C3 C2 109.470 3.000
7CS H3 C3 C4 108.340 3.000
7CS H3 C3 C2 108.340 3.000
7CS C4 C3 C2 109.470 3.000
7CS C3 C4 H41 109.470 3.000
7CS C3 C4 H42 109.470 3.000
7CS C3 C4 C5 111.000 3.000
7CS H41 C4 H42 107.900 3.000
7CS H41 C4 C5 109.470 3.000
7CS H42 C4 C5 109.470 3.000
7CS C4 C5 H5 108.340 3.000
7CS C4 C5 C6 109.470 3.000
7CS C4 C5 N1 109.500 3.000
7CS H5 C5 C6 108.340 3.000
7CS H5 C5 N1 109.500 3.000
7CS C6 C5 N1 109.500 3.000
7CS C5 C6 H62 109.470 3.000
7CS C5 C6 H61 109.470 3.000
7CS C5 C6 C7 111.000 3.000
7CS H62 C6 H61 107.900 3.000
7CS H62 C6 C7 109.470 3.000
7CS H61 C6 C7 109.470 3.000
7CS C3 C2 H21 109.470 3.000
7CS C3 C2 H22 109.470 3.000
7CS C3 C2 C1 111.000 3.000
7CS H21 C2 H22 107.900 3.000
7CS H21 C2 C1 109.470 3.000
7CS H22 C2 C1 109.470 3.000
7CS C2 C1 H1 108.340 3.000
7CS C2 C1 C7 109.470 3.000
7CS C2 C1 N1 109.500 3.000
7CS H1 C1 C7 108.340 3.000
7CS H1 C1 N1 109.500 3.000
7CS C7 C1 N1 109.500 3.000
7CS C1 C7 H72 109.470 3.000
7CS C1 C7 H71 109.470 3.000
7CS C1 C7 C6 111.000 3.000
7CS H72 C7 H71 107.900 3.000
7CS H72 C7 C6 109.470 3.000
7CS H71 C7 C6 109.470 3.000
7CS C1 N1 C8 109.470 3.000
7CS C1 N1 C5 109.500 3.000
7CS C8 N1 C5 109.470 3.000
7CS N1 C8 H83 109.470 3.000
7CS N1 C8 H82 109.470 3.000
7CS N1 C8 H81 109.470 3.000
7CS H83 C8 H82 109.470 3.000
7CS H83 C8 H81 109.470 3.000
7CS H82 C8 H81 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
7CS var_1 O4 C9 C12 C16 -0.061 20.000 1
7CS CONST_1 C9 C12 C11 N10 180.000 0.000 0
7CS CONST_2 C9 C12 C16 C15 180.000 0.000 0
7CS CONST_3 C12 C16 C17 C18 180.000 0.000 0
7CS CONST_4 C16 C17 C18 C13 0.000 0.000 0
7CS CONST_5 C17 C18 C13 N14 0.000 0.000 0
7CS CONST_6 C18 C13 N14 C15 0.000 0.000 0
7CS CONST_7 C12 C16 C15 N10 0.000 0.000 0
7CS CONST_8 C16 C15 N14 C13 0.000 0.000 0
7CS CONST_9 C16 C15 N10 C11 0.000 0.000 0
7CS CONST_10 C15 N10 C11 C12 0.000 0.000 0
7CS var_2 O4 C9 O3 C3 0.006 20.000 1
7CS var_3 C9 O3 C3 C2 -88.530 20.000 1
7CS var_4 O3 C3 C4 C5 67.872 20.000 3
7CS var_5 C3 C4 C5 C6 -47.597 20.000 3
7CS var_6 C4 C5 C6 C7 90.000 20.000 3
7CS var_7 O3 C3 C2 C1 -69.608 20.000 3
7CS var_8 C3 C2 C1 N1 -64.064 20.000 3
7CS var_9 C2 C1 C7 C6 -90.000 20.000 3
7CS var_10 C1 C7 C6 C5 0.000 20.000 3
7CS var_11 C2 C1 N1 C8 180.000 20.000 1
7CS var_12 C1 N1 C5 C4 -60.000 20.000 1
7CS var_13 C1 N1 C8 H81 -54.460 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
7CS chir_01 N1 C8 C5 C1 positiv
7CS chir_02 C5 C6 N1 C4 negativ
7CS chir_03 C1 C7 N1 C2 positiv
7CS chir_04 C3 O3 C4 C2 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
7CS plan-1 C12 0.020
7CS plan-1 C9 0.020
7CS plan-1 C11 0.020
7CS plan-1 C16 0.020
7CS plan-1 N10 0.020
7CS plan-1 H11 0.020
7CS plan-1 C15 0.020
7CS plan-1 C17 0.020
7CS plan-1 C18 0.020
7CS plan-1 H17 0.020
7CS plan-1 C13 0.020
7CS plan-1 H18 0.020
7CS plan-1 HN10 0.020
7CS plan-1 N14 0.020
7CS plan-1 H13 0.020
7CS plan-2 C9 0.020
7CS plan-2 C12 0.020
7CS plan-2 O4 0.020
7CS plan-2 O3 0.020
# ------------------------------------------------------
|
