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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
DOF DOF '"(S)-2-(4-NITROBENZYL)-1,4,7,10-TETR' non-polymer 67 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DOF
#
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
DOF O10 O O -1.000 0.000 0.000 0.000
DOF N5 N N 1.000 -0.365 -0.303 -1.162
DOF O9 O O 0.000 0.233 -1.173 -1.841
DOF C21 C CR6 0.000 -1.489 0.356 -1.725
DOF C20 C CR16 0.000 -2.169 1.326 -0.988
DOF H20 H H 0.000 -1.840 1.575 0.013
DOF C19 C CR16 0.000 -3.274 1.975 -1.541
DOF H19 H H 0.000 -3.804 2.728 -0.971
DOF C22 C CR16 0.000 -1.913 0.035 -3.014
DOF H22 H H 0.000 -1.384 -0.717 -3.586
DOF C23 C CR16 0.000 -3.018 0.683 -3.567
DOF H23 H H 0.000 -3.350 0.435 -4.567
DOF C18 C CR6 0.000 -3.691 1.649 -2.827
DOF C17 C CH2 0.000 -4.879 2.345 -3.421
DOF H171 H H 0.000 -4.743 2.403 -4.503
DOF H172 H H 0.000 -4.932 3.355 -3.008
DOF C1 C CH1 0.000 -6.183 1.592 -3.106
DOF HC1 H H 0.000 -6.118 1.249 -2.064
DOF N1 N NT 0.000 -6.244 0.387 -3.961
DOF C9 C CH2 0.000 -6.789 0.574 -5.297
DOF HC91 H H 0.000 -6.360 1.469 -5.751
DOF HC92 H H 0.000 -7.875 0.679 -5.244
DOF C10 C C 0.000 -6.442 -0.624 -6.127
DOF O2 O OC -0.500 -7.315 -0.801 -7.006
DOF O1 O OC -0.500 -5.439 -1.359 -5.989
DOF C8 C CH2 0.000 -6.764 -0.803 -3.269
DOF HC81 H H 0.000 -6.274 -0.809 -2.293
DOF HC82 H H 0.000 -6.414 -1.656 -3.855
DOF C7 C CH2 0.000 -8.293 -0.898 -3.080
DOF HC71 H H 0.000 -8.706 -1.492 -3.898
DOF HC72 H H 0.000 -8.709 0.111 -3.119
DOF N4 N NT 0.000 -8.637 -1.525 -1.791
DOF C15 C CH2 0.000 -8.373 -2.967 -1.825
DOF H151 H H 0.000 -7.337 -3.148 -2.119
DOF H152 H H 0.000 -9.042 -3.451 -2.540
DOF C16 C C 0.000 -8.611 -3.529 -0.456
DOF O8 O OC -0.500 -8.974 -4.723 -0.544
DOF O7 O OC -0.500 -8.477 -2.923 0.630
DOF C6 C CH2 0.000 -10.032 -1.277 -1.391
DOF HC61 H H 0.000 -10.193 -1.894 -0.505
DOF HC62 H H 0.000 -10.641 -1.657 -2.213
DOF C5 C CH2 0.000 -10.433 0.187 -1.082
DOF HC51 H H 0.000 -11.495 0.183 -0.828
DOF HC52 H H 0.000 -10.281 0.762 -1.998
DOF N3 N NT 0.000 -9.665 0.800 0.018
DOF C13 C CH2 0.000 -10.519 1.631 0.868
DOF H131 H H 0.000 -10.969 2.429 0.274
DOF H132 H H 0.000 -9.926 2.068 1.674
DOF C14 C C 0.000 -11.597 0.770 1.450
DOF O6 O OC -0.500 -12.634 1.447 1.626
DOF O5 O OC -0.500 -11.509 -0.446 1.730
DOF C4 C CH2 0.000 -8.470 1.535 -0.438
DOF HC41 H H 0.000 -7.941 0.852 -1.105
DOF HC42 H H 0.000 -7.870 1.706 0.458
DOF C3 C CH2 0.000 -8.713 2.880 -1.160
DOF HC31 H H 0.000 -8.960 3.621 -0.397
DOF HC32 H H 0.000 -9.570 2.744 -1.824
DOF N2 N NT 0.000 -7.545 3.346 -1.947
DOF C2 C CH2 0.000 -7.390 2.561 -3.196
DOF HC22 H H 0.000 -7.240 3.255 -4.025
DOF HC21 H H 0.000 -8.305 1.990 -3.361
DOF C11 C CH2 0.000 -7.715 4.767 -2.269
DOF H111 H H 0.000 -8.628 4.909 -2.851
DOF H112 H H 0.000 -6.858 5.122 -2.845
DOF C12 C C 0.000 -7.813 5.539 -0.989
DOF O3 O OC -0.500 -7.259 5.254 0.096
DOF O4 O OC -0.500 -8.542 6.542 -1.151
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
DOF O10 n/a N5 START
DOF N5 O10 C21 .
DOF O9 N5 . .
DOF C21 N5 C22 .
DOF C20 C21 C19 .
DOF H20 C20 . .
DOF C19 C20 H19 .
DOF H19 C19 . .
DOF C22 C21 C23 .
DOF H22 C22 . .
DOF C23 C22 C18 .
DOF H23 C23 . .
DOF C18 C23 C17 .
DOF C17 C18 C1 .
DOF H171 C17 . .
DOF H172 C17 . .
DOF C1 C17 N1 .
DOF HC1 C1 . .
DOF N1 C1 C8 .
DOF C9 N1 C10 .
DOF HC91 C9 . .
DOF HC92 C9 . .
DOF C10 C9 O1 .
DOF O2 C10 . .
DOF O1 C10 . .
DOF C8 N1 C7 .
DOF HC81 C8 . .
DOF HC82 C8 . .
DOF C7 C8 N4 .
DOF HC71 C7 . .
DOF HC72 C7 . .
DOF N4 C7 C6 .
DOF C15 N4 C16 .
DOF H151 C15 . .
DOF H152 C15 . .
DOF C16 C15 O7 .
DOF O8 C16 . .
DOF O7 C16 . .
DOF C6 N4 C5 .
DOF HC61 C6 . .
DOF HC62 C6 . .
DOF C5 C6 N3 .
DOF HC51 C5 . .
DOF HC52 C5 . .
DOF N3 C5 C4 .
DOF C13 N3 C14 .
DOF H131 C13 . .
DOF H132 C13 . .
DOF C14 C13 O5 .
DOF O6 C14 . .
DOF O5 C14 . .
DOF C4 N3 C3 .
DOF HC41 C4 . .
DOF HC42 C4 . .
DOF C3 C4 N2 .
DOF HC31 C3 . .
DOF HC32 C3 . .
DOF N2 C3 C11 .
DOF C2 N2 HC21 .
DOF HC22 C2 . .
DOF HC21 C2 . .
DOF C11 N2 C12 .
DOF H111 C11 . .
DOF H112 C11 . .
DOF C12 C11 O4 .
DOF O3 C12 . .
DOF O4 C12 . END
DOF C1 C2 . ADD
DOF C18 C19 . 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
DOF C1 C2 single 1.524 0.020
DOF C1 C17 single 1.524 0.020
DOF N1 C1 single 1.469 0.020
DOF HC1 C1 single 1.099 0.020
DOF C2 N2 single 1.469 0.020
DOF HC21 C2 single 1.092 0.020
DOF HC22 C2 single 1.092 0.020
DOF C3 C4 single 1.524 0.020
DOF N2 C3 single 1.469 0.020
DOF HC31 C3 single 1.092 0.020
DOF HC32 C3 single 1.092 0.020
DOF C4 N3 single 1.469 0.020
DOF HC41 C4 single 1.092 0.020
DOF HC42 C4 single 1.092 0.020
DOF C5 C6 single 1.524 0.020
DOF N3 C5 single 1.469 0.020
DOF HC51 C5 single 1.092 0.020
DOF HC52 C5 single 1.092 0.020
DOF C6 N4 single 1.469 0.020
DOF HC61 C6 single 1.092 0.020
DOF HC62 C6 single 1.092 0.020
DOF C7 C8 single 1.524 0.020
DOF N4 C7 single 1.469 0.020
DOF HC71 C7 single 1.092 0.020
DOF HC72 C7 single 1.092 0.020
DOF C8 N1 single 1.469 0.020
DOF HC81 C8 single 1.092 0.020
DOF HC82 C8 single 1.092 0.020
DOF C10 C9 single 1.510 0.020
DOF C9 N1 single 1.469 0.020
DOF HC91 C9 single 1.092 0.020
DOF HC92 C9 single 1.092 0.020
DOF O1 C10 deloc 1.250 0.020
DOF O2 C10 deloc 1.250 0.020
DOF C12 C11 single 1.510 0.020
DOF C11 N2 single 1.469 0.020
DOF H111 C11 single 1.092 0.020
DOF H112 C11 single 1.092 0.020
DOF O3 C12 deloc 1.250 0.020
DOF O4 C12 deloc 1.250 0.020
DOF C14 C13 single 1.510 0.020
DOF C13 N3 single 1.469 0.020
DOF H131 C13 single 1.092 0.020
DOF H132 C13 single 1.092 0.020
DOF O5 C14 deloc 1.250 0.020
DOF O6 C14 deloc 1.250 0.020
DOF C16 C15 single 1.510 0.020
DOF C15 N4 single 1.469 0.020
DOF H151 C15 single 1.092 0.020
DOF H152 C15 single 1.092 0.020
DOF O7 C16 deloc 1.250 0.020
DOF O8 C16 deloc 1.250 0.020
DOF C17 C18 single 1.511 0.020
DOF H171 C17 single 1.092 0.020
DOF H172 C17 single 1.092 0.020
DOF C18 C19 double 1.390 0.020
DOF C18 C23 single 1.390 0.020
DOF C19 C20 single 1.390 0.020
DOF H19 C19 single 1.083 0.020
DOF C20 C21 double 1.390 0.020
DOF H20 C20 single 1.083 0.020
DOF C22 C21 single 1.390 0.020
DOF C21 N5 single 1.400 0.020
DOF C23 C22 double 1.390 0.020
DOF H22 C22 single 1.083 0.020
DOF H23 C23 single 1.083 0.020
DOF O9 N5 double 1.220 0.020
DOF N5 O10 single 1.400 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
DOF O10 N5 O9 120.000 3.000
DOF O10 N5 C21 120.000 3.000
DOF O9 N5 C21 120.000 3.000
DOF N5 C21 C20 120.000 3.000
DOF N5 C21 C22 120.000 3.000
DOF C20 C21 C22 120.000 3.000
DOF C21 C20 H20 120.000 3.000
DOF C21 C20 C19 120.000 3.000
DOF H20 C20 C19 120.000 3.000
DOF C20 C19 H19 120.000 3.000
DOF C20 C19 C18 120.000 3.000
DOF H19 C19 C18 120.000 3.000
DOF C21 C22 H22 120.000 3.000
DOF C21 C22 C23 120.000 3.000
DOF H22 C22 C23 120.000 3.000
DOF C22 C23 H23 120.000 3.000
DOF C22 C23 C18 120.000 3.000
DOF H23 C23 C18 120.000 3.000
DOF C23 C18 C17 120.000 3.000
DOF C23 C18 C19 120.000 3.000
DOF C17 C18 C19 120.000 3.000
DOF C18 C17 H171 109.470 3.000
DOF C18 C17 H172 109.470 3.000
DOF C18 C17 C1 109.470 3.000
DOF H171 C17 H172 107.900 3.000
DOF H171 C17 C1 109.470 3.000
DOF H172 C17 C1 109.470 3.000
DOF C17 C1 HC1 108.340 3.000
DOF C17 C1 N1 109.500 3.000
DOF C17 C1 C2 109.470 3.000
DOF HC1 C1 N1 109.500 3.000
DOF HC1 C1 C2 108.340 3.000
DOF N1 C1 C2 109.500 3.000
DOF C1 N1 C9 109.470 3.000
DOF C1 N1 C8 109.470 3.000
DOF C9 N1 C8 109.470 3.000
DOF N1 C9 HC91 109.470 3.000
DOF N1 C9 HC92 109.470 3.000
DOF N1 C9 C10 109.500 3.000
DOF HC91 C9 HC92 107.900 3.000
DOF HC91 C9 C10 109.470 3.000
DOF HC92 C9 C10 109.470 3.000
DOF C9 C10 O2 118.500 3.000
DOF C9 C10 O1 118.500 3.000
DOF O2 C10 O1 123.000 3.000
DOF N1 C8 HC81 109.470 3.000
DOF N1 C8 HC82 109.470 3.000
DOF N1 C8 C7 109.470 3.000
DOF HC81 C8 HC82 107.900 3.000
DOF HC81 C8 C7 109.470 3.000
DOF HC82 C8 C7 109.470 3.000
DOF C8 C7 HC71 109.470 3.000
DOF C8 C7 HC72 109.470 3.000
DOF C8 C7 N4 109.470 3.000
DOF HC71 C7 HC72 107.900 3.000
DOF HC71 C7 N4 109.470 3.000
DOF HC72 C7 N4 109.470 3.000
DOF C7 N4 C15 109.470 3.000
DOF C7 N4 C6 109.470 3.000
DOF C15 N4 C6 109.470 3.000
DOF N4 C15 H151 109.470 3.000
DOF N4 C15 H152 109.470 3.000
DOF N4 C15 C16 109.500 3.000
DOF H151 C15 H152 107.900 3.000
DOF H151 C15 C16 109.470 3.000
DOF H152 C15 C16 109.470 3.000
DOF C15 C16 O8 118.500 3.000
DOF C15 C16 O7 118.500 3.000
DOF O8 C16 O7 123.000 3.000
DOF N4 C6 HC61 109.470 3.000
DOF N4 C6 HC62 109.470 3.000
DOF N4 C6 C5 109.470 3.000
DOF HC61 C6 HC62 107.900 3.000
DOF HC61 C6 C5 109.470 3.000
DOF HC62 C6 C5 109.470 3.000
DOF C6 C5 HC51 109.470 3.000
DOF C6 C5 HC52 109.470 3.000
DOF C6 C5 N3 109.470 3.000
DOF HC51 C5 HC52 107.900 3.000
DOF HC51 C5 N3 109.470 3.000
DOF HC52 C5 N3 109.470 3.000
DOF C5 N3 C13 109.470 3.000
DOF C5 N3 C4 109.470 3.000
DOF C13 N3 C4 109.470 3.000
DOF N3 C13 H131 109.470 3.000
DOF N3 C13 H132 109.470 3.000
DOF N3 C13 C14 109.500 3.000
DOF H131 C13 H132 107.900 3.000
DOF H131 C13 C14 109.470 3.000
DOF H132 C13 C14 109.470 3.000
DOF C13 C14 O6 118.500 3.000
DOF C13 C14 O5 118.500 3.000
DOF O6 C14 O5 123.000 3.000
DOF N3 C4 HC41 109.470 3.000
DOF N3 C4 HC42 109.470 3.000
DOF N3 C4 C3 109.470 3.000
DOF HC41 C4 HC42 107.900 3.000
DOF HC41 C4 C3 109.470 3.000
DOF HC42 C4 C3 109.470 3.000
DOF C4 C3 HC31 109.470 3.000
DOF C4 C3 HC32 109.470 3.000
DOF C4 C3 N2 109.470 3.000
DOF HC31 C3 HC32 107.900 3.000
DOF HC31 C3 N2 109.470 3.000
DOF HC32 C3 N2 109.470 3.000
DOF C3 N2 C2 109.470 3.000
DOF C3 N2 C11 109.470 3.000
DOF C2 N2 C11 109.470 3.000
DOF N2 C2 HC22 109.470 3.000
DOF N2 C2 HC21 109.470 3.000
DOF N2 C2 C1 109.500 3.000
DOF HC22 C2 HC21 107.900 3.000
DOF HC22 C2 C1 109.470 3.000
DOF HC21 C2 C1 109.470 3.000
DOF N2 C11 H111 109.470 3.000
DOF N2 C11 H112 109.470 3.000
DOF N2 C11 C12 109.500 3.000
DOF H111 C11 H112 107.900 3.000
DOF H111 C11 C12 109.470 3.000
DOF H112 C11 C12 109.470 3.000
DOF C11 C12 O3 118.500 3.000
DOF C11 C12 O4 118.500 3.000
DOF O3 C12 O4 123.000 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
DOF var_1 O10 N5 C21 C22 -179.990 20.000 1
DOF CONST_1 N5 C21 C20 C19 180.000 0.000 0
DOF CONST_2 C21 C20 C19 C18 0.000 0.000 0
DOF CONST_3 N5 C21 C22 C23 180.000 0.000 0
DOF CONST_4 C21 C22 C23 C18 0.000 0.000 0
DOF CONST_5 C22 C23 C18 C17 180.000 0.000 0
DOF CONST_6 C23 C18 C19 C20 0.000 0.000 0
DOF var_2 C23 C18 C17 C1 89.945 20.000 2
DOF var_3 C18 C17 C1 N1 -74.822 20.000 3
DOF var_4 C17 C1 C2 N2 -81.932 20.000 3
DOF var_5 C17 C1 N1 C8 139.910 20.000 1
DOF var_6 C1 N1 C9 C10 165.030 20.000 1
DOF var_7 N1 C9 C10 O1 -28.980 20.000 3
DOF var_8 C1 N1 C8 C7 78.418 20.000 1
DOF var_9 N1 C8 C7 N4 -144.113 20.000 3
DOF var_10 C8 C7 N4 C6 162.847 20.000 1
DOF var_11 C7 N4 C15 C16 174.543 20.000 1
DOF var_12 N4 C15 C16 O7 -28.988 20.000 3
DOF var_13 C7 N4 C6 C5 -65.113 20.000 1
DOF var_14 N4 C6 C5 N3 -59.902 20.000 3
DOF var_15 C6 C5 N3 C4 92.575 20.000 1
DOF var_16 C5 N3 C13 C14 59.997 20.000 1
DOF var_17 N3 C13 C14 O5 31.036 20.000 3
DOF var_18 C5 N3 C4 C3 72.334 20.000 1
DOF var_19 N3 C4 C3 N2 -162.039 20.000 3
DOF var_20 C4 C3 N2 C11 -163.929 20.000 1
DOF var_21 C3 N2 C2 C1 -106.995 20.000 1
DOF var_22 C3 N2 C11 C12 60.004 20.000 1
DOF var_23 N2 C11 C12 O4 -149.057 20.000 3
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
DOF chir_01 C1 C2 C17 N1 positiv
DOF chir_02 N1 C1 C8 C9 negativ
DOF chir_03 N2 C2 C3 C11 positiv
DOF chir_04 N3 C4 C5 C13 positiv
DOF chir_05 N4 C6 C7 C15 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
DOF plan-1 C10 0.020
DOF plan-1 C9 0.020
DOF plan-1 O1 0.020
DOF plan-1 O2 0.020
DOF plan-2 C12 0.020
DOF plan-2 C11 0.020
DOF plan-2 O3 0.020
DOF plan-2 O4 0.020
DOF plan-3 C14 0.020
DOF plan-3 C13 0.020
DOF plan-3 O5 0.020
DOF plan-3 O6 0.020
DOF plan-4 C16 0.020
DOF plan-4 C15 0.020
DOF plan-4 O7 0.020
DOF plan-4 O8 0.020
DOF plan-5 C18 0.020
DOF plan-5 C17 0.020
DOF plan-5 C19 0.020
DOF plan-5 C23 0.020
DOF plan-5 C20 0.020
DOF plan-5 C21 0.020
DOF plan-5 C22 0.020
DOF plan-5 H19 0.020
DOF plan-5 H20 0.020
DOF plan-5 N5 0.020
DOF plan-5 H22 0.020
DOF plan-5 H23 0.020
DOF plan-6 N5 0.020
DOF plan-6 C21 0.020
DOF plan-6 O9 0.020
DOF plan-6 O10 0.020
# ------------------------------------------------------
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