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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
NE6 NE6 '"methyl [(1E,5R)-5-{(3S)-3-[(2E,4E)-' non-polymer 61 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NE6
#
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
NE6 O15 O O 0.000 0.000 0.000 0.000
NE6 C15 C C 0.000 -0.217 0.409 -1.123
NE6 C16 C C 0.000 0.621 0.023 -2.187
NE6 C18 C C1 0.000 1.672 -0.805 -1.958
NE6 H18 H H 0.000 1.865 -1.168 -0.962
NE6 C19 C C1 0.000 2.541 -1.205 -3.061
NE6 H19 H H 0.000 2.349 -0.843 -4.057
NE6 C20 C C 0.000 3.575 -2.021 -2.834
NE6 C22 C CH2 0.000 4.473 -2.433 -3.973
NE6 H22 H H 0.000 3.920 -2.368 -4.913
NE6 H22A H H 0.000 4.806 -3.461 -3.819
NE6 C23 C CH2 0.000 5.687 -1.504 -4.028
NE6 H23 H H 0.000 6.238 -1.569 -3.087
NE6 H23A H H 0.000 5.352 -0.476 -4.182
NE6 C24 C CH3 0.000 6.598 -1.923 -5.183
NE6 H24B H H 0.000 6.925 -2.921 -5.035
NE6 H24A H H 0.000 6.066 -1.861 -6.098
NE6 H24 H H 0.000 7.441 -1.281 -5.224
NE6 C21 C CH3 0.000 3.845 -2.528 -1.442
NE6 H21B H H 0.000 4.884 -2.693 -1.320
NE6 H21A H H 0.000 3.518 -1.810 -0.734
NE6 H21 H H 0.000 3.323 -3.437 -1.288
NE6 C17 C CH3 0.000 0.352 0.531 -3.581
NE6 H17B H H 0.000 0.679 -0.186 -4.289
NE6 H17A H H 0.000 -0.687 0.697 -3.703
NE6 H17 H H 0.000 0.874 1.440 -3.734
NE6 C3 C CH1 0.000 -1.383 1.329 -1.378
NE6 H3 H H 0.000 -1.147 2.012 -2.207
NE6 C2 C C 0.000 -2.618 0.515 -1.715
NE6 O2 O O -0.500 -3.060 0.451 -2.884
NE6 C4 C C 0.000 -1.698 2.123 -0.129
NE6 O4 O O 0.000 -1.071 3.129 0.137
NE6 C5 C C1 0.000 -2.730 1.675 0.718
NE6 H5 H H 0.000 -2.943 2.218 1.624
NE6 C6 C C 0.000 -3.455 0.583 0.418
NE6 O1 O O2 -0.500 -3.174 -0.089 -0.772
NE6 C7 C CH1 0.000 -4.559 0.156 1.351
NE6 H7 H H 0.000 -4.611 0.852 2.200
NE6 C8 C CH3 0.000 -4.274 -1.256 1.866
NE6 H8B H H 0.000 -3.351 -1.264 2.386
NE6 H8A H H 0.000 -5.049 -1.558 2.522
NE6 H8 H H 0.000 -4.223 -1.928 1.049
NE6 C9 C CH2 0.000 -5.893 0.166 0.601
NE6 H9 H H 0.000 -5.871 -0.588 -0.188
NE6 H9A H H 0.000 -6.053 1.151 0.158
NE6 C10 C CH2 0.000 -7.029 -0.147 1.577
NE6 H10 H H 0.000 -7.048 0.608 2.366
NE6 H10A H H 0.000 -6.866 -1.132 2.020
NE6 C11 C CH2 0.000 -8.362 -0.137 0.827
NE6 H11 H H 0.000 -8.341 -0.891 0.038
NE6 H11A H H 0.000 -8.523 0.848 0.384
NE6 C12 C C1 0.000 -9.481 -0.446 1.788
NE6 H12 H H 0.000 -9.448 -1.343 2.383
NE6 N12 N N 0.000 -10.482 0.370 1.900
NE6 C13 C C 0.000 -11.483 0.095 2.759
NE6 O13 O O 0.000 -11.447 -0.919 3.429
NE6 O14 O O2 0.000 -12.524 0.942 2.875
NE6 C14 C CH3 0.000 -13.565 0.582 3.821
NE6 H14B H H 0.000 -13.991 -0.351 3.548
NE6 H14A H H 0.000 -13.154 0.505 4.796
NE6 H14 H H 0.000 -14.324 1.324 3.820
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
NE6 O15 n/a C15 START
NE6 C15 O15 C3 .
NE6 C16 C15 C17 .
NE6 C18 C16 C19 .
NE6 H18 C18 . .
NE6 C19 C18 C20 .
NE6 H19 C19 . .
NE6 C20 C19 C21 .
NE6 C22 C20 C23 .
NE6 H22 C22 . .
NE6 H22A C22 . .
NE6 C23 C22 C24 .
NE6 H23 C23 . .
NE6 H23A C23 . .
NE6 C24 C23 H24 .
NE6 H24B C24 . .
NE6 H24A C24 . .
NE6 H24 C24 . .
NE6 C21 C20 H21 .
NE6 H21B C21 . .
NE6 H21A C21 . .
NE6 H21 C21 . .
NE6 C17 C16 H17 .
NE6 H17B C17 . .
NE6 H17A C17 . .
NE6 H17 C17 . .
NE6 C3 C15 C4 .
NE6 H3 C3 . .
NE6 C2 C3 O2 .
NE6 O2 C2 . .
NE6 C4 C3 C5 .
NE6 O4 C4 . .
NE6 C5 C4 C6 .
NE6 H5 C5 . .
NE6 C6 C5 C7 .
NE6 O1 C6 . .
NE6 C7 C6 C9 .
NE6 H7 C7 . .
NE6 C8 C7 H8 .
NE6 H8B C8 . .
NE6 H8A C8 . .
NE6 H8 C8 . .
NE6 C9 C7 C10 .
NE6 H9 C9 . .
NE6 H9A C9 . .
NE6 C10 C9 C11 .
NE6 H10 C10 . .
NE6 H10A C10 . .
NE6 C11 C10 C12 .
NE6 H11 C11 . .
NE6 H11A C11 . .
NE6 C12 C11 N12 .
NE6 H12 C12 . .
NE6 N12 C12 C13 .
NE6 C13 N12 O14 .
NE6 O13 C13 . .
NE6 O14 C13 C14 .
NE6 C14 O14 H14 .
NE6 H14B C14 . .
NE6 H14A C14 . .
NE6 H14 C14 . END
NE6 O1 C2 . 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
NE6 O1 C6 single 1.454 0.020
NE6 O1 C2 deloc 1.454 0.020
NE6 C2 C3 single 1.500 0.020
NE6 O2 C2 deloc 1.220 0.020
NE6 C4 C3 single 1.500 0.020
NE6 C3 C15 single 1.500 0.020
NE6 H3 C3 single 1.099 0.020
NE6 O4 C4 double 1.220 0.020
NE6 C5 C4 single 1.475 0.020
NE6 C6 C5 double 1.340 0.020
NE6 H5 C5 single 1.077 0.020
NE6 C7 C6 single 1.500 0.020
NE6 C8 C7 single 1.524 0.020
NE6 C9 C7 single 1.524 0.020
NE6 H7 C7 single 1.099 0.020
NE6 H8 C8 single 1.059 0.020
NE6 H8A C8 single 1.059 0.020
NE6 H8B C8 single 1.059 0.020
NE6 C10 C9 single 1.524 0.020
NE6 H9 C9 single 1.092 0.020
NE6 H9A C9 single 1.092 0.020
NE6 C11 C10 single 1.524 0.020
NE6 H10 C10 single 1.092 0.020
NE6 H10A C10 single 1.092 0.020
NE6 C12 C11 single 1.510 0.020
NE6 H11 C11 single 1.092 0.020
NE6 H11A C11 single 1.092 0.020
NE6 N12 C12 double 1.260 0.020
NE6 H12 C12 single 1.077 0.020
NE6 C13 N12 single 1.330 0.020
NE6 O13 C13 double 1.220 0.020
NE6 O14 C13 single 1.454 0.020
NE6 C14 O14 single 1.426 0.020
NE6 H14 C14 single 1.059 0.020
NE6 H14A C14 single 1.059 0.020
NE6 H14B C14 single 1.059 0.020
NE6 C15 O15 double 1.220 0.020
NE6 C16 C15 single 1.460 0.020
NE6 C17 C16 single 1.500 0.020
NE6 C18 C16 double 1.340 0.020
NE6 H17 C17 single 1.059 0.020
NE6 H17A C17 single 1.059 0.020
NE6 H17B C17 single 1.059 0.020
NE6 C19 C18 single 1.460 0.020
NE6 H18 C18 single 1.077 0.020
NE6 C20 C19 double 1.340 0.020
NE6 H19 C19 single 1.077 0.020
NE6 C21 C20 single 1.500 0.020
NE6 C22 C20 single 1.510 0.020
NE6 H21 C21 single 1.059 0.020
NE6 H21A C21 single 1.059 0.020
NE6 H21B C21 single 1.059 0.020
NE6 C23 C22 single 1.524 0.020
NE6 H22 C22 single 1.092 0.020
NE6 H22A C22 single 1.092 0.020
NE6 C24 C23 single 1.513 0.020
NE6 H23 C23 single 1.092 0.020
NE6 H23A C23 single 1.092 0.020
NE6 H24 C24 single 1.059 0.020
NE6 H24A C24 single 1.059 0.020
NE6 H24B C24 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
NE6 O15 C15 C16 120.500 3.000
NE6 O15 C15 C3 120.500 3.000
NE6 C16 C15 C3 120.000 3.000
NE6 C15 C16 C18 120.000 3.000
NE6 C15 C16 C17 120.000 3.000
NE6 C18 C16 C17 120.000 3.000
NE6 C16 C18 H18 120.000 3.000
NE6 C16 C18 C19 120.000 3.000
NE6 H18 C18 C19 120.000 3.000
NE6 C18 C19 H19 120.000 3.000
NE6 C18 C19 C20 120.000 3.000
NE6 H19 C19 C20 120.000 3.000
NE6 C19 C20 C22 120.000 3.000
NE6 C19 C20 C21 120.000 3.000
NE6 C22 C20 C21 120.000 3.000
NE6 C20 C22 H22 109.470 3.000
NE6 C20 C22 H22A 109.470 3.000
NE6 C20 C22 C23 109.470 3.000
NE6 H22 C22 H22A 107.900 3.000
NE6 H22 C22 C23 109.470 3.000
NE6 H22A C22 C23 109.470 3.000
NE6 C22 C23 H23 109.470 3.000
NE6 C22 C23 H23A 109.470 3.000
NE6 C22 C23 C24 111.000 3.000
NE6 H23 C23 H23A 107.900 3.000
NE6 H23 C23 C24 109.470 3.000
NE6 H23A C23 C24 109.470 3.000
NE6 C23 C24 H24B 109.470 3.000
NE6 C23 C24 H24A 109.470 3.000
NE6 C23 C24 H24 109.470 3.000
NE6 H24B C24 H24A 109.470 3.000
NE6 H24B C24 H24 109.470 3.000
NE6 H24A C24 H24 109.470 3.000
NE6 C20 C21 H21B 109.470 3.000
NE6 C20 C21 H21A 109.470 3.000
NE6 C20 C21 H21 109.470 3.000
NE6 H21B C21 H21A 109.470 3.000
NE6 H21B C21 H21 109.470 3.000
NE6 H21A C21 H21 109.470 3.000
NE6 C16 C17 H17B 109.470 3.000
NE6 C16 C17 H17A 109.470 3.000
NE6 C16 C17 H17 109.470 3.000
NE6 H17B C17 H17A 109.470 3.000
NE6 H17B C17 H17 109.470 3.000
NE6 H17A C17 H17 109.470 3.000
NE6 C15 C3 H3 108.810 3.000
NE6 C15 C3 C2 111.000 3.000
NE6 C15 C3 C4 111.000 3.000
NE6 H3 C3 C2 108.810 3.000
NE6 H3 C3 C4 108.810 3.000
NE6 C2 C3 C4 111.000 3.000
NE6 C3 C2 O2 120.500 3.000
NE6 C3 C2 O1 120.000 3.000
NE6 O2 C2 O1 119.000 3.000
NE6 C3 C4 O4 120.500 3.000
NE6 C3 C4 C5 120.000 3.000
NE6 O4 C4 C5 120.500 3.000
NE6 C4 C5 H5 120.000 3.000
NE6 C4 C5 C6 120.000 3.000
NE6 H5 C5 C6 120.000 3.000
NE6 C5 C6 O1 120.000 3.000
NE6 C5 C6 C7 120.000 3.000
NE6 O1 C6 C7 120.000 3.000
NE6 C6 O1 C2 111.800 3.000
NE6 C6 C7 H7 108.810 3.000
NE6 C6 C7 C8 109.470 3.000
NE6 C6 C7 C9 109.470 3.000
NE6 H7 C7 C8 108.340 3.000
NE6 H7 C7 C9 108.340 3.000
NE6 C8 C7 C9 111.000 3.000
NE6 C7 C8 H8B 109.470 3.000
NE6 C7 C8 H8A 109.470 3.000
NE6 C7 C8 H8 109.470 3.000
NE6 H8B C8 H8A 109.470 3.000
NE6 H8B C8 H8 109.470 3.000
NE6 H8A C8 H8 109.470 3.000
NE6 C7 C9 H9 109.470 3.000
NE6 C7 C9 H9A 109.470 3.000
NE6 C7 C9 C10 111.000 3.000
NE6 H9 C9 H9A 107.900 3.000
NE6 H9 C9 C10 109.470 3.000
NE6 H9A C9 C10 109.470 3.000
NE6 C9 C10 H10 109.470 3.000
NE6 C9 C10 H10A 109.470 3.000
NE6 C9 C10 C11 111.000 3.000
NE6 H10 C10 H10A 107.900 3.000
NE6 H10 C10 C11 109.470 3.000
NE6 H10A C10 C11 109.470 3.000
NE6 C10 C11 H11 109.470 3.000
NE6 C10 C11 H11A 109.470 3.000
NE6 C10 C11 C12 109.470 3.000
NE6 H11 C11 H11A 107.900 3.000
NE6 H11 C11 C12 109.470 3.000
NE6 H11A C11 C12 109.470 3.000
NE6 C11 C12 H12 120.000 3.000
NE6 C11 C12 N12 120.000 3.000
NE6 H12 C12 N12 120.000 3.000
NE6 C12 N12 C13 120.000 3.000
NE6 N12 C13 O13 123.000 3.000
NE6 N12 C13 O14 120.000 3.000
NE6 O13 C13 O14 119.000 3.000
NE6 C13 O14 C14 120.000 3.000
NE6 O14 C14 H14B 109.470 3.000
NE6 O14 C14 H14A 109.470 3.000
NE6 O14 C14 H14 109.470 3.000
NE6 H14B C14 H14A 109.470 3.000
NE6 H14B C14 H14 109.470 3.000
NE6 H14A C14 H14 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
NE6 var_1 O15 C15 C16 C17 -179.970 20.000 1
NE6 CONST_1 C15 C16 C18 C19 -179.984 0.000 0
NE6 var_2 C16 C18 C19 C20 -179.978 20.000 1
NE6 CONST_2 C18 C19 C20 C21 -0.025 0.000 0
NE6 var_3 C19 C20 C22 C23 94.983 20.000 3
NE6 var_4 C20 C22 C23 C24 179.959 20.000 3
NE6 var_5 C22 C23 C24 H24 179.973 20.000 3
NE6 var_6 C19 C20 C21 H21 89.993 20.000 1
NE6 var_7 C15 C16 C17 H17 90.015 20.000 1
NE6 var_8 O15 C15 C3 C4 27.753 20.000 3
NE6 var_9 C15 C3 C2 O2 -120.000 20.000 3
NE6 var_10 C15 C3 C4 C5 -90.000 20.000 3
NE6 var_11 C3 C4 C5 C6 0.000 20.000 1
NE6 var_12 C4 C5 C6 C7 180.000 20.000 1
NE6 var_13 C5 C6 O1 C2 -30.000 20.000 1
NE6 var_14 C6 O1 C2 C3 60.000 20.000 1
NE6 var_15 C5 C6 C7 C9 119.978 20.000 3
NE6 var_16 C6 C7 C8 H8 -59.977 20.000 3
NE6 var_17 C6 C7 C9 C10 -175.028 20.000 3
NE6 var_18 C7 C9 C10 C11 180.000 20.000 3
NE6 var_19 C9 C10 C11 C12 179.991 20.000 3
NE6 var_20 C10 C11 C12 N12 125.027 20.000 1
NE6 CONST_3 C11 C12 N12 C13 -179.997 0.000 0
NE6 CONST_4 C12 N12 C13 O14 180.000 0.000 0
NE6 var_21 N12 C13 O14 C14 -179.990 20.000 1
NE6 var_22 C13 O14 C14 H14 179.959 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
NE6 chir_01 C3 C2 C4 C15 negativ
NE6 chir_02 C7 C6 C8 C9 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
NE6 plan-1 C2 0.020
NE6 plan-1 O1 0.020
NE6 plan-1 C3 0.020
NE6 plan-1 O2 0.020
NE6 plan-2 C4 0.020
NE6 plan-2 C3 0.020
NE6 plan-2 C5 0.020
NE6 plan-2 O4 0.020
NE6 plan-2 H5 0.020
NE6 plan-3 C5 0.020
NE6 plan-3 C4 0.020
NE6 plan-3 C6 0.020
NE6 plan-3 H5 0.020
NE6 plan-4 C6 0.020
NE6 plan-4 O1 0.020
NE6 plan-4 C5 0.020
NE6 plan-4 C7 0.020
NE6 plan-4 H5 0.020
NE6 plan-5 C12 0.020
NE6 plan-5 C11 0.020
NE6 plan-5 N12 0.020
NE6 plan-5 H12 0.020
NE6 plan-5 C13 0.020
NE6 plan-6 C13 0.020
NE6 plan-6 N12 0.020
NE6 plan-6 O14 0.020
NE6 plan-6 O13 0.020
NE6 plan-7 C15 0.020
NE6 plan-7 C3 0.020
NE6 plan-7 C16 0.020
NE6 plan-7 O15 0.020
NE6 plan-8 C16 0.020
NE6 plan-8 C15 0.020
NE6 plan-8 C17 0.020
NE6 plan-8 C18 0.020
NE6 plan-8 C19 0.020
NE6 plan-8 H18 0.020
NE6 plan-8 H19 0.020
NE6 plan-9 C19 0.020
NE6 plan-9 C18 0.020
NE6 plan-9 C20 0.020
NE6 plan-9 H19 0.020
NE6 plan-9 C21 0.020
NE6 plan-9 C22 0.020
NE6 plan-9 H18 0.020
# ------------------------------------------------------
|
