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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
239 239 '6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMI' non-polymer 42 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_239
#
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
239 O35 O O 0.000 0.000 0.000 0.000
239 C23 C C 0.000 -1.178 0.029 0.301
239 N24 N NH1 0.000 -1.539 0.087 1.597
239 H24 H H 0.000 -2.515 0.026 1.852
239 C25 C CR6 0.000 -0.565 0.230 2.590
239 C26 C CR16 0.000 0.583 0.968 2.337
239 H26 H H 0.000 0.728 1.430 1.368
239 C27 C CR16 0.000 1.540 1.113 3.322
239 H27 H H 0.000 2.432 1.696 3.127
239 C28 C CR6 0.000 1.363 0.515 4.555
239 C37 C CH2 0.000 2.411 0.670 5.625
239 H371 H H 0.000 1.935 0.638 6.607
239 H372 H H 0.000 2.920 1.628 5.499
239 N38 N NH2 0.000 3.386 -0.423 5.516
239 H382 H H 0.000 3.285 -1.129 4.797
239 H381 H H 0.000 4.167 -0.478 6.160
239 C29 C CR16 0.000 0.220 -0.220 4.810
239 H29 H H 0.000 0.080 -0.684 5.779
239 C30 C CR16 0.000 -0.744 -0.364 3.832
239 H30 H H 0.000 -1.639 -0.940 4.033
239 C6 C CR6 0.000 -2.210 0.001 -0.755
239 C5 C CR16 0.000 -3.571 0.034 -0.401
239 H5 H H 0.000 -3.850 0.081 0.645
239 C4 C CR16 0.000 -4.539 0.008 -1.352
239 H4 H H 0.000 -5.582 0.035 -1.064
239 C1 C CR16 0.000 -1.832 -0.055 -2.085
239 H1 H H 0.000 -0.783 -0.072 -2.354
239 C2 C CR66 0.000 -2.818 -0.088 -3.083
239 C3 C CR66 0.000 -4.186 -0.054 -2.713
239 C13 C CR16 0.000 -5.171 -0.082 -3.712
239 H13 H H 0.000 -6.220 -0.057 -3.444
239 C10 C CR16 0.000 -2.466 -0.149 -4.444
239 H10 H H 0.000 -1.423 -0.177 -4.733
239 C11 C CR16 0.000 -3.434 -0.174 -5.396
239 H11 H H 0.000 -3.156 -0.220 -6.442
239 C12 C CR6 0.000 -4.794 -0.141 -5.041
239 C17 C C 0.000 -5.829 -0.172 -6.099
239 N19 N NH2 0.000 -5.460 -0.231 -7.424
239 H192 H H 0.000 -4.477 -0.253 -7.692
239 H191 H H 0.000 -6.163 -0.252 -8.161
239 N18 N N 0.000 -7.090 -0.142 -5.776
239 H18 H H 0.000 -7.773 -0.161 -6.453
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
239 O35 n/a C23 START
239 C23 O35 C6 .
239 N24 C23 C25 .
239 H24 N24 . .
239 C25 N24 C26 .
239 C26 C25 C27 .
239 H26 C26 . .
239 C27 C26 C28 .
239 H27 C27 . .
239 C28 C27 C29 .
239 C37 C28 N38 .
239 H371 C37 . .
239 H372 C37 . .
239 N38 C37 H381 .
239 H382 N38 . .
239 H381 N38 . .
239 C29 C28 C30 .
239 H29 C29 . .
239 C30 C29 H30 .
239 H30 C30 . .
239 C6 C23 C1 .
239 C5 C6 C4 .
239 H5 C5 . .
239 C4 C5 H4 .
239 H4 C4 . .
239 C1 C6 C2 .
239 H1 C1 . .
239 C2 C1 C10 .
239 C3 C2 C13 .
239 C13 C3 H13 .
239 H13 C13 . .
239 C10 C2 C11 .
239 H10 C10 . .
239 C11 C10 C12 .
239 H11 C11 . .
239 C12 C11 C17 .
239 C17 C12 N18 .
239 N19 C17 H191 .
239 H192 N19 . .
239 H191 N19 . .
239 N18 C17 H18 .
239 H18 N18 . END
239 C12 C13 . ADD
239 C3 C4 . ADD
239 C25 C30 . 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
239 N18 C17 double 1.260 0.020
239 H18 N18 single 0.954 0.020
239 N19 C17 single 1.332 0.020
239 C17 C12 single 1.500 0.020
239 H191 N19 single 1.010 0.020
239 H192 N19 single 1.010 0.020
239 C12 C13 double 1.390 0.020
239 C12 C11 single 1.390 0.020
239 C13 C3 single 1.390 0.020
239 H13 C13 single 1.083 0.020
239 C3 C4 double 1.390 0.020
239 C3 C2 single 1.490 0.020
239 C4 C5 single 1.390 0.020
239 H4 C4 single 1.083 0.020
239 C5 C6 double 1.390 0.020
239 H5 C5 single 1.083 0.020
239 C1 C6 single 1.390 0.020
239 C6 C23 single 1.500 0.020
239 C2 C1 double 1.390 0.020
239 H1 C1 single 1.083 0.020
239 C10 C2 single 1.390 0.020
239 C11 C10 double 1.390 0.020
239 H10 C10 single 1.083 0.020
239 H11 C11 single 1.083 0.020
239 C23 O35 double 1.220 0.020
239 N24 C23 single 1.330 0.020
239 C25 N24 single 1.350 0.020
239 H24 N24 single 1.010 0.020
239 C25 C30 double 1.390 0.020
239 C26 C25 single 1.390 0.020
239 C30 C29 single 1.390 0.020
239 H30 C30 single 1.083 0.020
239 C29 C28 double 1.390 0.020
239 H29 C29 single 1.083 0.020
239 C28 C27 single 1.390 0.020
239 C37 C28 single 1.511 0.020
239 C27 C26 double 1.390 0.020
239 H27 C27 single 1.083 0.020
239 H26 C26 single 1.083 0.020
239 N38 C37 single 1.450 0.020
239 H371 C37 single 1.092 0.020
239 H372 C37 single 1.092 0.020
239 H381 N38 single 1.010 0.020
239 H382 N38 single 1.010 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
239 O35 C23 N24 123.000 3.000
239 O35 C23 C6 120.500 3.000
239 N24 C23 C6 120.000 3.000
239 C23 N24 H24 120.000 3.000
239 C23 N24 C25 120.000 3.000
239 H24 N24 C25 120.000 3.000
239 N24 C25 C26 120.000 3.000
239 N24 C25 C30 120.000 3.000
239 C26 C25 C30 120.000 3.000
239 C25 C26 H26 120.000 3.000
239 C25 C26 C27 120.000 3.000
239 H26 C26 C27 120.000 3.000
239 C26 C27 H27 120.000 3.000
239 C26 C27 C28 120.000 3.000
239 H27 C27 C28 120.000 3.000
239 C27 C28 C37 120.000 3.000
239 C27 C28 C29 120.000 3.000
239 C37 C28 C29 120.000 3.000
239 C28 C37 H371 109.470 3.000
239 C28 C37 H372 109.470 3.000
239 C28 C37 N38 109.500 3.000
239 H371 C37 H372 107.900 3.000
239 H371 C37 N38 109.470 3.000
239 H372 C37 N38 109.470 3.000
239 C37 N38 H382 120.000 3.000
239 C37 N38 H381 120.000 3.000
239 H382 N38 H381 120.000 3.000
239 C28 C29 H29 120.000 3.000
239 C28 C29 C30 120.000 3.000
239 H29 C29 C30 120.000 3.000
239 C29 C30 H30 120.000 3.000
239 C29 C30 C25 120.000 3.000
239 H30 C30 C25 120.000 3.000
239 C23 C6 C5 120.000 3.000
239 C23 C6 C1 120.000 3.000
239 C5 C6 C1 120.000 3.000
239 C6 C5 H5 120.000 3.000
239 C6 C5 C4 120.000 3.000
239 H5 C5 C4 120.000 3.000
239 C5 C4 H4 120.000 3.000
239 C5 C4 C3 120.000 3.000
239 H4 C4 C3 120.000 3.000
239 C6 C1 H1 120.000 3.000
239 C6 C1 C2 120.000 3.000
239 H1 C1 C2 120.000 3.000
239 C1 C2 C3 120.000 3.000
239 C1 C2 C10 120.000 3.000
239 C3 C2 C10 120.000 3.000
239 C2 C3 C13 120.000 3.000
239 C2 C3 C4 120.000 3.000
239 C13 C3 C4 120.000 3.000
239 C3 C13 H13 120.000 3.000
239 C3 C13 C12 120.000 3.000
239 H13 C13 C12 120.000 3.000
239 C2 C10 H10 120.000 3.000
239 C2 C10 C11 120.000 3.000
239 H10 C10 C11 120.000 3.000
239 C10 C11 H11 120.000 3.000
239 C10 C11 C12 120.000 3.000
239 H11 C11 C12 120.000 3.000
239 C11 C12 C17 120.000 3.000
239 C11 C12 C13 120.000 3.000
239 C17 C12 C13 120.000 3.000
239 C12 C17 N19 120.000 3.000
239 C12 C17 N18 120.000 3.000
239 N19 C17 N18 120.000 3.000
239 C17 N19 H192 120.000 3.000
239 C17 N19 H191 120.000 3.000
239 H192 N19 H191 120.000 3.000
239 C17 N18 H18 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
239 CONST_1 O35 C23 N24 C25 0.000 0.000 0
239 var_1 C23 N24 C25 C26 33.325 20.000 1
239 CONST_2 N24 C25 C30 C29 180.000 0.000 0
239 CONST_3 N24 C25 C26 C27 180.000 0.000 0
239 CONST_4 C25 C26 C27 C28 0.000 0.000 0
239 CONST_5 C26 C27 C28 C29 0.000 0.000 0
239 var_2 C27 C28 C37 N38 -90.281 20.000 2
239 var_3 C28 C37 N38 H381 179.966 20.000 1
239 CONST_6 C27 C28 C29 C30 0.000 0.000 0
239 CONST_7 C28 C29 C30 C25 0.000 0.000 0
239 var_4 O35 C23 C6 C1 -0.252 20.000 1
239 CONST_8 C23 C6 C5 C4 180.000 0.000 0
239 CONST_9 C6 C5 C4 C3 0.000 0.000 0
239 CONST_10 C23 C6 C1 C2 180.000 0.000 0
239 CONST_11 C6 C1 C2 C10 180.000 0.000 0
239 CONST_12 C1 C2 C3 C13 180.000 0.000 0
239 CONST_13 C2 C3 C4 C5 0.000 0.000 0
239 CONST_14 C2 C3 C13 C12 0.000 0.000 0
239 CONST_15 C1 C2 C10 C11 180.000 0.000 0
239 CONST_16 C2 C10 C11 C12 0.000 0.000 0
239 CONST_17 C10 C11 C12 C17 180.000 0.000 0
239 CONST_18 C11 C12 C13 C3 0.000 0.000 0
239 var_5 C11 C12 C17 N18 179.982 20.000 1
239 CONST_19 C12 C17 N19 H191 180.000 0.000 0
239 CONST_20 C12 C17 N18 H18 180.000 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
239 plan-1 N18 0.020
239 plan-1 C17 0.020
239 plan-1 H18 0.020
239 plan-1 N19 0.020
239 plan-1 C12 0.020
239 plan-1 H192 0.020
239 plan-1 H191 0.020
239 plan-2 N19 0.020
239 plan-2 C17 0.020
239 plan-2 H191 0.020
239 plan-2 H192 0.020
239 plan-3 C12 0.020
239 plan-3 C17 0.020
239 plan-3 C13 0.020
239 plan-3 C11 0.020
239 plan-3 C10 0.020
239 plan-3 C3 0.020
239 plan-3 H13 0.020
239 plan-3 C4 0.020
239 plan-3 C2 0.020
239 plan-3 C5 0.020
239 plan-3 C6 0.020
239 plan-3 C1 0.020
239 plan-3 H4 0.020
239 plan-3 H5 0.020
239 plan-3 C23 0.020
239 plan-3 H1 0.020
239 plan-3 H10 0.020
239 plan-3 H11 0.020
239 plan-4 C23 0.020
239 plan-4 C6 0.020
239 plan-4 O35 0.020
239 plan-4 N24 0.020
239 plan-4 H24 0.020
239 plan-5 N24 0.020
239 plan-5 C23 0.020
239 plan-5 C25 0.020
239 plan-5 H24 0.020
239 plan-6 C25 0.020
239 plan-6 N24 0.020
239 plan-6 C30 0.020
239 plan-6 C26 0.020
239 plan-6 C29 0.020
239 plan-6 C28 0.020
239 plan-6 C27 0.020
239 plan-6 H30 0.020
239 plan-6 H29 0.020
239 plan-6 C37 0.020
239 plan-6 H27 0.020
239 plan-6 H26 0.020
239 plan-6 H24 0.020
239 plan-7 N38 0.020
239 plan-7 C37 0.020
239 plan-7 H381 0.020
239 plan-7 H382 0.020
# ------------------------------------------------------
|
