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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
AAX AAX 'N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-' non-polymer 58 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AAX
#
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
AAX O28 O OS 0.000 0.000 0.000 0.000
AAX S27 S ST 0.000 -1.399 0.078 0.238
AAX O29 O OS 0.000 -2.197 -0.955 0.803
AAX N30 N NH1 0.000 -1.618 1.398 1.212
AAX H30 H H 0.000 -0.817 1.883 1.594
AAX C31 C CH2 0.000 -2.971 1.865 1.521
AAX H311 H H 0.000 -3.523 1.070 2.026
AAX H312 H H 0.000 -3.484 2.131 0.595
AAX C32 C CH1 0.000 -2.891 3.092 2.433
AAX H32 H H 0.000 -2.043 3.771 2.271
AAX C33 C CH2 0.000 -4.210 3.732 2.871
AAX H331 H H 0.000 -5.196 3.274 2.767
AAX H332 H H 0.000 -4.322 4.758 3.227
AAX C34 C CH2 0.000 -3.378 2.932 3.875
AAX H342 H H 0.000 -3.513 1.871 4.099
AAX H341 H H 0.000 -2.640 3.356 4.558
AAX C6 C CR6 0.000 -2.130 0.447 -1.322
AAX C7 C CR16 0.000 -3.458 0.139 -1.551
AAX H7 H H 0.000 -4.047 -0.333 -0.774
AAX C8 C CR6 0.000 -4.036 0.435 -2.777
AAX C3 C CR6 0.000 -3.272 1.031 -3.777
AAX O2 O O2 0.000 -3.832 1.318 -4.983
AAX C1 C CH3 0.000 -2.810 1.920 -5.781
AAX H13 H H 0.000 -2.466 2.802 -5.307
AAX H12A H H 0.000 -2.004 1.242 -5.893
AAX H11 H H 0.000 -3.203 2.162 -6.734
AAX C4 C CR16 0.000 -1.942 1.337 -3.539
AAX H4 H H 0.000 -1.346 1.803 -4.314
AAX C5 C CR16 0.000 -1.375 1.045 -2.313
AAX H5 H H 0.000 -0.335 1.287 -2.127
AAX N9 N NH1 0.000 -5.381 0.123 -3.012
AAX HN9 H H 0.000 -5.768 0.222 -3.940
AAX C10 C CR5 0.000 -6.178 -0.319 -1.976
AAX N11 N NRD5 0.000 -5.831 -0.365 -0.713
AAX C12 C CR15 0.000 -6.860 -0.846 0.002
AAX H12 H H 0.000 -6.879 -0.995 1.074
AAX C13 C CR5 0.000 -7.872 -1.111 -0.861
AAX O14 O O2 0.000 -7.433 -0.777 -2.098
AAX C15 C CR6 0.000 -9.199 -1.659 -0.517
AAX C16 C CR16 0.000 -9.314 -2.666 0.445
AAX H16 H H 0.000 -8.428 -3.046 0.939
AAX C17 C CR16 0.000 -10.554 -3.179 0.767
AAX H17 H H 0.000 -10.639 -3.958 1.514
AAX C18 C CR16 0.000 -11.688 -2.701 0.139
AAX H18 H H 0.000 -12.659 -3.108 0.395
AAX C19 C CR6 0.000 -11.588 -1.696 -0.822
AAX C20 C CR16 0.000 -10.342 -1.170 -1.148
AAX H20 H H 0.000 -10.261 -0.385 -1.889
AAX C21 C CR6 0.000 -12.809 -1.186 -1.494
AAX C22 C CR16 0.000 -13.988 -0.988 -0.769
AAX H22 H H 0.000 -14.031 -1.204 0.291
AAX C23 C CR16 0.000 -15.099 -0.511 -1.442
AAX H23 H H 0.000 -16.029 -0.345 -0.913
AAX C24 C CR16 0.000 -15.008 -0.246 -2.795
AAX H24 H H 0.000 -15.876 0.129 -3.324
AAX N25 N NRD6 0.000 -13.882 -0.443 -3.452
AAX C26 C CR16 0.000 -12.797 -0.891 -2.854
AAX H26 H H 0.000 -11.888 -1.030 -3.425
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
AAX O28 n/a S27 START
AAX S27 O28 C6 .
AAX O29 S27 . .
AAX N30 S27 C31 .
AAX H30 N30 . .
AAX C31 N30 C32 .
AAX H311 C31 . .
AAX H312 C31 . .
AAX C32 C31 C33 .
AAX H32 C32 . .
AAX C33 C32 C34 .
AAX H331 C33 . .
AAX H332 C33 . .
AAX C34 C33 H341 .
AAX H342 C34 . .
AAX H341 C34 . .
AAX C6 S27 C7 .
AAX C7 C6 C8 .
AAX H7 C7 . .
AAX C8 C7 N9 .
AAX C3 C8 C4 .
AAX O2 C3 C1 .
AAX C1 O2 H11 .
AAX H13 C1 . .
AAX H12A C1 . .
AAX H11 C1 . .
AAX C4 C3 C5 .
AAX H4 C4 . .
AAX C5 C4 H5 .
AAX H5 C5 . .
AAX N9 C8 C10 .
AAX HN9 N9 . .
AAX C10 N9 N11 .
AAX N11 C10 C12 .
AAX C12 N11 C13 .
AAX H12 C12 . .
AAX C13 C12 C15 .
AAX O14 C13 . .
AAX C15 C13 C16 .
AAX C16 C15 C17 .
AAX H16 C16 . .
AAX C17 C16 C18 .
AAX H17 C17 . .
AAX C18 C17 C19 .
AAX H18 C18 . .
AAX C19 C18 C21 .
AAX C20 C19 H20 .
AAX H20 C20 . .
AAX C21 C19 C22 .
AAX C22 C21 C23 .
AAX H22 C22 . .
AAX C23 C22 C24 .
AAX H23 C23 . .
AAX C24 C23 N25 .
AAX H24 C24 . .
AAX N25 C24 C26 .
AAX C26 N25 H26 .
AAX H26 C26 . END
AAX C32 C34 . ADD
AAX C6 C5 . ADD
AAX C10 O14 . ADD
AAX C15 C20 . ADD
AAX C21 C26 . 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
AAX O29 S27 double 1.436 0.020
AAX S27 O28 double 1.436 0.020
AAX N30 S27 single 1.600 0.020
AAX C6 S27 single 1.595 0.020
AAX C31 N30 single 1.450 0.020
AAX H30 N30 single 1.010 0.020
AAX C32 C31 single 1.524 0.020
AAX H311 C31 single 1.092 0.020
AAX H312 C31 single 1.092 0.020
AAX C32 C34 single 1.524 0.020
AAX C33 C32 single 1.524 0.020
AAX H32 C32 single 1.099 0.020
AAX C34 C33 single 1.524 0.020
AAX H341 C34 single 1.092 0.020
AAX H342 C34 single 1.092 0.020
AAX H331 C33 single 1.092 0.020
AAX H332 C33 single 1.092 0.020
AAX C6 C5 double 1.390 0.020
AAX C7 C6 single 1.390 0.020
AAX C5 C4 single 1.390 0.020
AAX H5 C5 single 1.083 0.020
AAX C4 C3 double 1.390 0.020
AAX H4 C4 single 1.083 0.020
AAX C8 C7 double 1.390 0.020
AAX H7 C7 single 1.083 0.020
AAX C3 C8 single 1.487 0.020
AAX N9 C8 single 1.350 0.020
AAX O2 C3 single 1.370 0.020
AAX C1 O2 single 1.426 0.020
AAX H11 C1 single 1.059 0.020
AAX H12A C1 single 1.059 0.020
AAX H13 C1 single 1.059 0.020
AAX C10 N9 single 1.350 0.020
AAX HN9 N9 single 1.010 0.020
AAX C10 O14 single 1.370 0.020
AAX N11 C10 double 1.350 0.020
AAX O14 C13 single 1.370 0.020
AAX C13 C12 double 1.387 0.020
AAX C15 C13 single 1.490 0.020
AAX C12 N11 single 1.350 0.020
AAX H12 C12 single 1.083 0.020
AAX C15 C20 double 1.390 0.020
AAX C16 C15 single 1.390 0.020
AAX C20 C19 single 1.390 0.020
AAX H20 C20 single 1.083 0.020
AAX C19 C18 double 1.390 0.020
AAX C21 C19 single 1.487 0.020
AAX C18 C17 single 1.390 0.020
AAX H18 C18 single 1.083 0.020
AAX C17 C16 double 1.390 0.020
AAX H17 C17 single 1.083 0.020
AAX H16 C16 single 1.083 0.020
AAX C21 C26 double 1.390 0.020
AAX C22 C21 single 1.390 0.020
AAX C26 N25 single 1.337 0.020
AAX H26 C26 single 1.083 0.020
AAX N25 C24 double 1.337 0.020
AAX C24 C23 single 1.390 0.020
AAX H24 C24 single 1.083 0.020
AAX C23 C22 double 1.390 0.020
AAX H23 C23 single 1.083 0.020
AAX H22 C22 single 1.083 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
AAX O28 S27 O29 109.500 3.000
AAX O28 S27 N30 109.500 3.000
AAX O28 S27 C6 109.500 3.000
AAX O29 S27 N30 109.500 3.000
AAX O29 S27 C6 109.500 3.000
AAX N30 S27 C6 109.500 3.000
AAX S27 N30 H30 120.000 3.000
AAX S27 N30 C31 120.000 3.000
AAX H30 N30 C31 118.500 3.000
AAX N30 C31 H311 109.470 3.000
AAX N30 C31 H312 109.470 3.000
AAX N30 C31 C32 110.000 3.000
AAX H311 C31 H312 107.900 3.000
AAX H311 C31 C32 109.470 3.000
AAX H312 C31 C32 109.470 3.000
AAX C31 C32 H32 108.340 3.000
AAX C31 C32 C33 109.470 3.000
AAX C31 C32 C34 109.470 3.000
AAX H32 C32 C33 108.340 3.000
AAX H32 C32 C34 108.340 3.000
AAX C33 C32 C34 60.000 3.000
AAX C32 C33 H331 109.470 3.000
AAX C32 C33 H332 109.470 3.000
AAX C32 C33 C34 60.000 3.000
AAX H331 C33 H332 107.900 3.000
AAX H331 C33 C34 109.470 3.000
AAX H332 C33 C34 109.470 3.000
AAX C33 C34 H342 109.470 3.000
AAX C33 C34 H341 109.470 3.000
AAX C33 C34 C32 60.000 3.000
AAX H342 C34 H341 107.900 3.000
AAX H342 C34 C32 109.470 3.000
AAX H341 C34 C32 109.470 3.000
AAX S27 C6 C7 120.000 3.000
AAX S27 C6 C5 120.000 3.000
AAX C7 C6 C5 120.000 3.000
AAX C6 C7 H7 120.000 3.000
AAX C6 C7 C8 120.000 3.000
AAX H7 C7 C8 120.000 3.000
AAX C7 C8 C3 120.000 3.000
AAX C7 C8 N9 120.000 3.000
AAX C3 C8 N9 120.000 3.000
AAX C8 C3 O2 120.000 3.000
AAX C8 C3 C4 120.000 3.000
AAX O2 C3 C4 120.000 3.000
AAX C3 O2 C1 120.000 3.000
AAX O2 C1 H13 109.470 3.000
AAX O2 C1 H12A 109.470 3.000
AAX O2 C1 H11 109.470 3.000
AAX H13 C1 H12A 109.470 3.000
AAX H13 C1 H11 109.470 3.000
AAX H12A C1 H11 109.470 3.000
AAX C3 C4 H4 120.000 3.000
AAX C3 C4 C5 120.000 3.000
AAX H4 C4 C5 120.000 3.000
AAX C4 C5 H5 120.000 3.000
AAX C4 C5 C6 120.000 3.000
AAX H5 C5 C6 120.000 3.000
AAX C8 N9 HN9 120.000 3.000
AAX C8 N9 C10 120.000 3.000
AAX HN9 N9 C10 120.000 3.000
AAX N9 C10 N11 108.000 3.000
AAX N9 C10 O14 108.000 3.000
AAX N11 C10 O14 108.000 3.000
AAX C10 N11 C12 108.000 3.000
AAX N11 C12 H12 126.000 3.000
AAX N11 C12 C13 108.000 3.000
AAX H12 C12 C13 126.000 3.000
AAX C12 C13 O14 108.000 3.000
AAX C12 C13 C15 126.000 3.000
AAX O14 C13 C15 126.000 3.000
AAX C13 O14 C10 108.000 3.000
AAX C13 C15 C16 120.000 3.000
AAX C13 C15 C20 120.000 3.000
AAX C16 C15 C20 120.000 3.000
AAX C15 C16 H16 120.000 3.000
AAX C15 C16 C17 120.000 3.000
AAX H16 C16 C17 120.000 3.000
AAX C16 C17 H17 120.000 3.000
AAX C16 C17 C18 120.000 3.000
AAX H17 C17 C18 120.000 3.000
AAX C17 C18 H18 120.000 3.000
AAX C17 C18 C19 120.000 3.000
AAX H18 C18 C19 120.000 3.000
AAX C18 C19 C20 120.000 3.000
AAX C18 C19 C21 120.000 3.000
AAX C20 C19 C21 120.000 3.000
AAX C19 C20 H20 120.000 3.000
AAX C19 C20 C15 120.000 3.000
AAX H20 C20 C15 120.000 3.000
AAX C19 C21 C22 120.000 3.000
AAX C19 C21 C26 120.000 3.000
AAX C22 C21 C26 120.000 3.000
AAX C21 C22 H22 120.000 3.000
AAX C21 C22 C23 120.000 3.000
AAX H22 C22 C23 120.000 3.000
AAX C22 C23 H23 120.000 3.000
AAX C22 C23 C24 120.000 3.000
AAX H23 C23 C24 120.000 3.000
AAX C23 C24 H24 120.000 3.000
AAX C23 C24 N25 120.000 3.000
AAX H24 C24 N25 120.000 3.000
AAX C24 N25 C26 120.000 3.000
AAX N25 C26 H26 120.000 3.000
AAX N25 C26 C21 120.000 3.000
AAX H26 C26 C21 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
AAX var_1 O28 S27 N30 C31 172.616 20.000 1
AAX var_2 S27 N30 C31 C32 -179.967 20.000 3
AAX var_3 N30 C31 C32 C33 -179.988 20.000 3
AAX var_4 C31 C32 C34 C33 -107.471 20.000 3
AAX var_5 C31 C32 C33 C34 107.424 20.000 3
AAX var_6 O28 S27 C6 C7 157.416 20.000 1
AAX CONST_1 S27 C6 C5 C4 180.000 0.000 0
AAX CONST_2 S27 C6 C7 C8 180.000 0.000 0
AAX CONST_3 C6 C7 C8 N9 180.000 0.000 0
AAX CONST_4 C7 C8 C3 C4 0.000 0.000 0
AAX var_7 C8 C3 O2 C1 179.738 20.000 1
AAX var_8 C3 O2 C1 H11 -179.961 20.000 1
AAX CONST_5 C8 C3 C4 C5 0.000 0.000 0
AAX CONST_6 C3 C4 C5 C6 0.000 0.000 0
AAX var_9 C7 C8 N9 C10 8.289 20.000 1
AAX var_10 C8 N9 C10 N11 6.991 20.000 1
AAX CONST_7 N9 C10 O14 C13 180.000 0.000 0
AAX CONST_8 N9 C10 N11 C12 180.000 0.000 0
AAX CONST_9 C10 N11 C12 C13 0.000 0.000 0
AAX CONST_10 N11 C12 C13 C15 180.000 0.000 0
AAX CONST_11 C12 C13 O14 C10 0.000 0.000 0
AAX var_11 C12 C13 C15 C16 -39.734 20.000 1
AAX CONST_12 C13 C15 C20 C19 180.000 0.000 0
AAX CONST_13 C13 C15 C16 C17 180.000 0.000 0
AAX CONST_14 C15 C16 C17 C18 0.000 0.000 0
AAX CONST_15 C16 C17 C18 C19 0.000 0.000 0
AAX CONST_16 C17 C18 C19 C21 180.000 0.000 0
AAX CONST_17 C18 C19 C20 C15 0.000 0.000 0
AAX CONST_18 C18 C19 C21 C22 0.000 0.000 0
AAX CONST_19 C19 C21 C26 N25 180.000 0.000 0
AAX CONST_20 C19 C21 C22 C23 180.000 0.000 0
AAX CONST_21 C21 C22 C23 C24 0.000 0.000 0
AAX CONST_22 C22 C23 C24 N25 0.000 0.000 0
AAX CONST_23 C23 C24 N25 C26 0.000 0.000 0
AAX CONST_24 C24 N25 C26 C21 0.000 0.000 0
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
AAX chir_01 S27 O29 O28 N30 positiv
AAX chir_02 C32 C31 C34 C33 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
AAX plan-1 N30 0.020
AAX plan-1 S27 0.020
AAX plan-1 C31 0.020
AAX plan-1 H30 0.020
AAX plan-2 C6 0.020
AAX plan-2 S27 0.020
AAX plan-2 C5 0.020
AAX plan-2 C7 0.020
AAX plan-2 C4 0.020
AAX plan-2 C8 0.020
AAX plan-2 C3 0.020
AAX plan-2 H5 0.020
AAX plan-2 H4 0.020
AAX plan-2 H7 0.020
AAX plan-2 N9 0.020
AAX plan-2 O2 0.020
AAX plan-2 HN9 0.020
AAX plan-3 N9 0.020
AAX plan-3 C8 0.020
AAX plan-3 C10 0.020
AAX plan-3 HN9 0.020
AAX plan-4 C10 0.020
AAX plan-4 N9 0.020
AAX plan-4 O14 0.020
AAX plan-4 N11 0.020
AAX plan-4 C13 0.020
AAX plan-4 C12 0.020
AAX plan-4 C15 0.020
AAX plan-4 H12 0.020
AAX plan-4 HN9 0.020
AAX plan-5 C15 0.020
AAX plan-5 C13 0.020
AAX plan-5 C20 0.020
AAX plan-5 C16 0.020
AAX plan-5 C19 0.020
AAX plan-5 C18 0.020
AAX plan-5 C17 0.020
AAX plan-5 H20 0.020
AAX plan-5 C21 0.020
AAX plan-5 H18 0.020
AAX plan-5 H17 0.020
AAX plan-5 H16 0.020
AAX plan-6 C21 0.020
AAX plan-6 C19 0.020
AAX plan-6 C26 0.020
AAX plan-6 C22 0.020
AAX plan-6 N25 0.020
AAX plan-6 C24 0.020
AAX plan-6 C23 0.020
AAX plan-6 H26 0.020
AAX plan-6 H24 0.020
AAX plan-6 H23 0.020
AAX plan-6 H22 0.020
# ------------------------------------------------------
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