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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
CAT CAT 'DODECANE-TRIMETHYLAMINE ' non-polymer 50 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAT
#
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
CAT CC1 C CH3 0.000 0.000 0.000 0.000
CAT HC11 H H 0.000 -0.697 -0.773 0.197
CAT HC12 H H 0.000 0.948 -0.424 -0.208
CAT HC13 H H 0.000 0.074 0.632 0.846
CAT NE1 N NT 1.000 -0.451 0.783 -1.158
CAT CA1 C CH3 0.000 -0.555 -0.093 -2.332
CAT HA13 H H 0.000 0.393 -0.518 -2.541
CAT HA12 H H 0.000 -1.252 -0.866 -2.135
CAT HA11 H H 0.000 -0.880 0.471 -3.167
CAT CB1 C CH3 0.000 0.515 1.856 -1.431
CAT HB13 H H 0.000 1.463 1.432 -1.639
CAT HB12 H H 0.000 0.189 2.420 -2.265
CAT HB11 H H 0.000 0.589 2.488 -0.584
CAT C1 C CH2 0.000 -1.766 1.372 -0.869
CAT H11 H H 0.000 -2.101 1.955 -1.729
CAT H12 H H 0.000 -1.689 2.024 0.004
CAT C2 C CH2 0.000 -2.772 0.255 -0.585
CAT H21 H H 0.000 -2.436 -0.328 0.275
CAT H22 H H 0.000 -2.847 -0.397 -1.458
CAT C3 C CH2 0.000 -4.143 0.867 -0.284
CAT H31 H H 0.000 -4.477 1.449 -1.145
CAT H32 H H 0.000 -4.065 1.519 0.588
CAT C4 C CH2 0.000 -5.149 -0.250 0.001
CAT H41 H H 0.000 -4.812 -0.832 0.861
CAT H42 H H 0.000 -5.224 -0.902 -0.872
CAT C5 C CH2 0.000 -6.519 0.362 0.302
CAT H51 H H 0.000 -6.854 0.945 -0.559
CAT H52 H H 0.000 -6.441 1.015 1.174
CAT C6 C CH2 0.000 -7.525 -0.755 0.586
CAT H61 H H 0.000 -7.188 -1.337 1.447
CAT H62 H H 0.000 -7.600 -1.407 -0.286
CAT C7 C CH2 0.000 -8.894 -0.143 0.887
CAT H71 H H 0.000 -9.229 0.440 0.026
CAT H72 H H 0.000 -8.817 0.510 1.759
CAT C8 C CH2 0.000 -9.900 -1.260 1.172
CAT H81 H H 0.000 -9.563 -1.842 2.032
CAT H82 H H 0.000 -9.975 -1.912 0.299
CAT C9 C CH2 0.000 -11.270 -0.648 1.473
CAT H91 H H 0.000 -11.605 -0.064 0.612
CAT H92 H H 0.000 -11.193 0.005 2.345
CAT C10 C CH2 0.000 -12.277 -1.764 1.756
CAT H101 H H 0.000 -11.940 -2.347 2.616
CAT H102 H H 0.000 -12.352 -2.416 0.884
CAT C11 C CH2 0.000 -13.646 -1.152 2.057
CAT H111 H H 0.000 -13.980 -0.570 1.197
CAT H112 H H 0.000 -13.568 -0.499 2.929
CAT C12 C CH3 0.000 -14.653 -2.269 2.342
CAT H123 H H 0.000 -14.330 -2.836 3.178
CAT H122 H H 0.000 -15.603 -1.848 2.551
CAT H121 H H 0.000 -14.730 -2.905 1.497
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
CAT CC1 n/a NE1 START
CAT HC11 CC1 . .
CAT HC12 CC1 . .
CAT HC13 CC1 . .
CAT NE1 CC1 C1 .
CAT CA1 NE1 HA11 .
CAT HA13 CA1 . .
CAT HA12 CA1 . .
CAT HA11 CA1 . .
CAT CB1 NE1 HB11 .
CAT HB13 CB1 . .
CAT HB12 CB1 . .
CAT HB11 CB1 . .
CAT C1 NE1 C2 .
CAT H11 C1 . .
CAT H12 C1 . .
CAT C2 C1 C3 .
CAT H21 C2 . .
CAT H22 C2 . .
CAT C3 C2 C4 .
CAT H31 C3 . .
CAT H32 C3 . .
CAT C4 C3 C5 .
CAT H41 C4 . .
CAT H42 C4 . .
CAT C5 C4 C6 .
CAT H51 C5 . .
CAT H52 C5 . .
CAT C6 C5 C7 .
CAT H61 C6 . .
CAT H62 C6 . .
CAT C7 C6 C8 .
CAT H71 C7 . .
CAT H72 C7 . .
CAT C8 C7 C9 .
CAT H81 C8 . .
CAT H82 C8 . .
CAT C9 C8 C10 .
CAT H91 C9 . .
CAT H92 C9 . .
CAT C10 C9 C11 .
CAT H101 C10 . .
CAT H102 C10 . .
CAT C11 C10 C12 .
CAT H111 C11 . .
CAT H112 C11 . .
CAT C12 C11 H121 .
CAT H123 C12 . .
CAT H122 C12 . .
CAT H121 C12 . END
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
CAT C2 C1 single 1.524 0.020
CAT C1 NE1 single 1.469 0.020
CAT H11 C1 single 1.092 0.020
CAT H12 C1 single 1.092 0.020
CAT C3 C2 single 1.524 0.020
CAT H21 C2 single 1.092 0.020
CAT H22 C2 single 1.092 0.020
CAT C4 C3 single 1.524 0.020
CAT H31 C3 single 1.092 0.020
CAT H32 C3 single 1.092 0.020
CAT C5 C4 single 1.524 0.020
CAT H41 C4 single 1.092 0.020
CAT H42 C4 single 1.092 0.020
CAT C6 C5 single 1.524 0.020
CAT H51 C5 single 1.092 0.020
CAT H52 C5 single 1.092 0.020
CAT C7 C6 single 1.524 0.020
CAT H61 C6 single 1.092 0.020
CAT H62 C6 single 1.092 0.020
CAT C8 C7 single 1.524 0.020
CAT H71 C7 single 1.092 0.020
CAT H72 C7 single 1.092 0.020
CAT C9 C8 single 1.524 0.020
CAT H81 C8 single 1.092 0.020
CAT H82 C8 single 1.092 0.020
CAT C10 C9 single 1.524 0.020
CAT H91 C9 single 1.092 0.020
CAT H92 C9 single 1.092 0.020
CAT C11 C10 single 1.524 0.020
CAT H101 C10 single 1.092 0.020
CAT H102 C10 single 1.092 0.020
CAT C12 C11 single 1.513 0.020
CAT H111 C11 single 1.092 0.020
CAT H112 C11 single 1.092 0.020
CAT H121 C12 single 1.059 0.020
CAT H122 C12 single 1.059 0.020
CAT H123 C12 single 1.059 0.020
CAT CA1 NE1 single 1.469 0.020
CAT HA11 CA1 single 1.059 0.020
CAT HA12 CA1 single 1.059 0.020
CAT HA13 CA1 single 1.059 0.020
CAT CB1 NE1 single 1.469 0.020
CAT HB11 CB1 single 1.059 0.020
CAT HB12 CB1 single 1.059 0.020
CAT HB13 CB1 single 1.059 0.020
CAT NE1 CC1 single 1.469 0.020
CAT HC11 CC1 single 1.059 0.020
CAT HC12 CC1 single 1.059 0.020
CAT HC13 CC1 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
CAT HC11 CC1 HC12 109.470 3.000
CAT HC11 CC1 HC13 109.470 3.000
CAT HC12 CC1 HC13 109.470 3.000
CAT HC11 CC1 NE1 109.470 3.000
CAT HC12 CC1 NE1 109.470 3.000
CAT HC13 CC1 NE1 109.470 3.000
CAT CC1 NE1 CA1 109.470 3.000
CAT CC1 NE1 CB1 109.470 3.000
CAT CC1 NE1 C1 109.470 3.000
CAT CA1 NE1 CB1 109.470 3.000
CAT CA1 NE1 C1 109.470 3.000
CAT CB1 NE1 C1 109.470 3.000
CAT NE1 CA1 HA13 109.470 3.000
CAT NE1 CA1 HA12 109.470 3.000
CAT NE1 CA1 HA11 109.470 3.000
CAT HA13 CA1 HA12 109.470 3.000
CAT HA13 CA1 HA11 109.470 3.000
CAT HA12 CA1 HA11 109.470 3.000
CAT NE1 CB1 HB13 109.470 3.000
CAT NE1 CB1 HB12 109.470 3.000
CAT NE1 CB1 HB11 109.470 3.000
CAT HB13 CB1 HB12 109.470 3.000
CAT HB13 CB1 HB11 109.470 3.000
CAT HB12 CB1 HB11 109.470 3.000
CAT NE1 C1 H11 109.470 3.000
CAT NE1 C1 H12 109.470 3.000
CAT NE1 C1 C2 109.470 3.000
CAT H11 C1 H12 107.900 3.000
CAT H11 C1 C2 109.470 3.000
CAT H12 C1 C2 109.470 3.000
CAT C1 C2 H21 109.470 3.000
CAT C1 C2 H22 109.470 3.000
CAT C1 C2 C3 111.000 3.000
CAT H21 C2 H22 107.900 3.000
CAT H21 C2 C3 109.470 3.000
CAT H22 C2 C3 109.470 3.000
CAT C2 C3 H31 109.470 3.000
CAT C2 C3 H32 109.470 3.000
CAT C2 C3 C4 111.000 3.000
CAT H31 C3 H32 107.900 3.000
CAT H31 C3 C4 109.470 3.000
CAT H32 C3 C4 109.470 3.000
CAT C3 C4 H41 109.470 3.000
CAT C3 C4 H42 109.470 3.000
CAT C3 C4 C5 111.000 3.000
CAT H41 C4 H42 107.900 3.000
CAT H41 C4 C5 109.470 3.000
CAT H42 C4 C5 109.470 3.000
CAT C4 C5 H51 109.470 3.000
CAT C4 C5 H52 109.470 3.000
CAT C4 C5 C6 111.000 3.000
CAT H51 C5 H52 107.900 3.000
CAT H51 C5 C6 109.470 3.000
CAT H52 C5 C6 109.470 3.000
CAT C5 C6 H61 109.470 3.000
CAT C5 C6 H62 109.470 3.000
CAT C5 C6 C7 111.000 3.000
CAT H61 C6 H62 107.900 3.000
CAT H61 C6 C7 109.470 3.000
CAT H62 C6 C7 109.470 3.000
CAT C6 C7 H71 109.470 3.000
CAT C6 C7 H72 109.470 3.000
CAT C6 C7 C8 111.000 3.000
CAT H71 C7 H72 107.900 3.000
CAT H71 C7 C8 109.470 3.000
CAT H72 C7 C8 109.470 3.000
CAT C7 C8 H81 109.470 3.000
CAT C7 C8 H82 109.470 3.000
CAT C7 C8 C9 111.000 3.000
CAT H81 C8 H82 107.900 3.000
CAT H81 C8 C9 109.470 3.000
CAT H82 C8 C9 109.470 3.000
CAT C8 C9 H91 109.470 3.000
CAT C8 C9 H92 109.470 3.000
CAT C8 C9 C10 111.000 3.000
CAT H91 C9 H92 107.900 3.000
CAT H91 C9 C10 109.470 3.000
CAT H92 C9 C10 109.470 3.000
CAT C9 C10 H101 109.470 3.000
CAT C9 C10 H102 109.470 3.000
CAT C9 C10 C11 111.000 3.000
CAT H101 C10 H102 107.900 3.000
CAT H101 C10 C11 109.470 3.000
CAT H102 C10 C11 109.470 3.000
CAT C10 C11 H111 109.470 3.000
CAT C10 C11 H112 109.470 3.000
CAT C10 C11 C12 111.000 3.000
CAT H111 C11 H112 107.900 3.000
CAT H111 C11 C12 109.470 3.000
CAT H112 C11 C12 109.470 3.000
CAT C11 C12 H123 109.470 3.000
CAT C11 C12 H122 109.470 3.000
CAT C11 C12 H121 109.470 3.000
CAT H123 C12 H122 109.470 3.000
CAT H123 C12 H121 109.470 3.000
CAT H122 C12 H121 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
CAT var_1 HC13 CC1 NE1 C1 -60.000 20.000 1
CAT var_2 CC1 NE1 CA1 HA11 179.976 20.000 1
CAT var_3 CC1 NE1 CB1 HB11 -59.982 20.000 1
CAT var_4 CC1 NE1 C1 C2 -60.019 20.000 1
CAT var_5 NE1 C1 C2 C3 -179.995 20.000 3
CAT var_6 C1 C2 C3 C4 -179.960 20.000 3
CAT var_7 C2 C3 C4 C5 180.000 20.000 3
CAT var_8 C3 C4 C5 C6 180.000 20.000 3
CAT var_9 C4 C5 C6 C7 180.000 20.000 3
CAT var_10 C5 C6 C7 C8 180.000 20.000 3
CAT var_11 C6 C7 C8 C9 180.000 20.000 3
CAT var_12 C7 C8 C9 C10 179.960 20.000 3
CAT var_13 C8 C9 C10 C11 180.000 20.000 3
CAT var_14 C9 C10 C11 C12 -179.960 20.000 3
CAT var_15 C10 C11 C12 H121 -59.995 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
CAT chir_01 NE1 C1 CA1 CB1 negativ
# ------------------------------------------------------
|
