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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
MYR MYR 'MYRISTIC ACID ' non-polymer 43 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MYR
#
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
MYR O2 O OC -0.500 0.000 0.000 0.000
MYR C1 C C 0.000 -1.079 0.000 0.634
MYR O1 O OC -0.500 -1.069 0.000 1.885
MYR C2 C CH2 0.000 -2.391 0.000 -0.109
MYR H21 H H 0.000 -2.452 -0.891 -0.737
MYR H22 H H 0.000 -2.452 0.891 -0.737
MYR C3 C CH2 0.000 -3.546 0.000 0.894
MYR H31 H H 0.000 -3.482 0.891 1.522
MYR H32 H H 0.000 -3.482 -0.891 1.522
MYR C4 C CH2 0.000 -4.876 0.000 0.140
MYR H41 H H 0.000 -4.938 -0.891 -0.488
MYR H42 H H 0.000 -4.938 0.891 -0.488
MYR C5 C CH2 0.000 -6.031 0.000 1.143
MYR H51 H H 0.000 -5.967 0.891 1.770
MYR H52 H H 0.000 -5.967 -0.891 1.770
MYR C6 C CH2 0.000 -7.362 0.000 0.389
MYR H61 H H 0.000 -7.423 -0.891 -0.239
MYR H62 H H 0.000 -7.423 0.891 -0.239
MYR C7 C CH2 0.000 -8.516 0.000 1.391
MYR H71 H H 0.000 -8.451 0.891 2.019
MYR H72 H H 0.000 -8.451 -0.891 2.019
MYR C8 C CH2 0.000 -9.848 0.000 0.638
MYR H81 H H 0.000 -9.909 -0.891 0.010
MYR H82 H H 0.000 -9.909 0.891 0.010
MYR C9 C CH2 0.000 -11.003 0.000 1.640
MYR H91 H H 0.000 -10.938 0.891 2.268
MYR H92 H H 0.000 -10.938 -0.891 2.268
MYR C10 C CH2 0.000 -12.333 0.000 0.887
MYR H101 H H 0.000 -12.395 -0.891 0.259
MYR H102 H H 0.000 -12.395 0.891 0.259
MYR C11 C CH2 0.000 -13.488 0.000 1.890
MYR H111 H H 0.000 -13.424 0.891 2.517
MYR H112 H H 0.000 -13.424 -0.891 2.517
MYR C12 C CH2 0.000 -14.819 0.000 1.135
MYR H121 H H 0.000 -14.881 -0.891 0.507
MYR H122 H H 0.000 -14.881 0.891 0.507
MYR C13 C CH2 0.000 -15.974 0.000 2.138
MYR H131 H H 0.000 -15.909 0.891 2.766
MYR H132 H H 0.000 -15.909 -0.891 2.766
MYR C14 C CH3 0.000 -17.306 0.000 1.385
MYR H143 H H 0.000 -17.371 0.865 0.775
MYR H142 H H 0.000 -17.371 -0.865 0.775
MYR H141 H H 0.000 -18.108 0.000 2.078
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
MYR O2 n/a C1 START
MYR C1 O2 C2 .
MYR O1 C1 . .
MYR C2 C1 C3 .
MYR H21 C2 . .
MYR H22 C2 . .
MYR C3 C2 C4 .
MYR H31 C3 . .
MYR H32 C3 . .
MYR C4 C3 C5 .
MYR H41 C4 . .
MYR H42 C4 . .
MYR C5 C4 C6 .
MYR H51 C5 . .
MYR H52 C5 . .
MYR C6 C5 C7 .
MYR H61 C6 . .
MYR H62 C6 . .
MYR C7 C6 C8 .
MYR H71 C7 . .
MYR H72 C7 . .
MYR C8 C7 C9 .
MYR H81 C8 . .
MYR H82 C8 . .
MYR C9 C8 C10 .
MYR H91 C9 . .
MYR H92 C9 . .
MYR C10 C9 C11 .
MYR H101 C10 . .
MYR H102 C10 . .
MYR C11 C10 C12 .
MYR H111 C11 . .
MYR H112 C11 . .
MYR C12 C11 C13 .
MYR H121 C12 . .
MYR H122 C12 . .
MYR C13 C12 C14 .
MYR H131 C13 . .
MYR H132 C13 . .
MYR C14 C13 H141 .
MYR H143 C14 . .
MYR H142 C14 . .
MYR H141 C14 . 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
MYR O1 C1 deloc 1.250 0.020
MYR C1 O2 deloc 1.250 0.020
MYR C2 C1 single 1.510 0.020
MYR C3 C2 single 1.524 0.020
MYR H21 C2 single 1.092 0.020
MYR H22 C2 single 1.092 0.020
MYR C4 C3 single 1.524 0.020
MYR H31 C3 single 1.092 0.020
MYR H32 C3 single 1.092 0.020
MYR C5 C4 single 1.524 0.020
MYR H41 C4 single 1.092 0.020
MYR H42 C4 single 1.092 0.020
MYR C6 C5 single 1.524 0.020
MYR H51 C5 single 1.092 0.020
MYR H52 C5 single 1.092 0.020
MYR C7 C6 single 1.524 0.020
MYR H61 C6 single 1.092 0.020
MYR H62 C6 single 1.092 0.020
MYR C8 C7 single 1.524 0.020
MYR H71 C7 single 1.092 0.020
MYR H72 C7 single 1.092 0.020
MYR C9 C8 single 1.524 0.020
MYR H81 C8 single 1.092 0.020
MYR H82 C8 single 1.092 0.020
MYR C10 C9 single 1.524 0.020
MYR H91 C9 single 1.092 0.020
MYR H92 C9 single 1.092 0.020
MYR C11 C10 single 1.524 0.020
MYR H101 C10 single 1.092 0.020
MYR H102 C10 single 1.092 0.020
MYR C12 C11 single 1.524 0.020
MYR H111 C11 single 1.092 0.020
MYR H112 C11 single 1.092 0.020
MYR C13 C12 single 1.524 0.020
MYR H121 C12 single 1.092 0.020
MYR H122 C12 single 1.092 0.020
MYR C14 C13 single 1.513 0.020
MYR H131 C13 single 1.092 0.020
MYR H132 C13 single 1.092 0.020
MYR H141 C14 single 1.059 0.020
MYR H142 C14 single 1.059 0.020
MYR H143 C14 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
MYR O2 C1 O1 123.000 3.000
MYR O2 C1 C2 118.500 3.000
MYR O1 C1 C2 118.500 3.000
MYR C1 C2 H21 109.470 3.000
MYR C1 C2 H22 109.470 3.000
MYR C1 C2 C3 109.470 3.000
MYR H21 C2 H22 107.900 3.000
MYR H21 C2 C3 109.470 3.000
MYR H22 C2 C3 109.470 3.000
MYR C2 C3 H31 109.470 3.000
MYR C2 C3 H32 109.470 3.000
MYR C2 C3 C4 111.000 3.000
MYR H31 C3 H32 107.900 3.000
MYR H31 C3 C4 109.470 3.000
MYR H32 C3 C4 109.470 3.000
MYR C3 C4 H41 109.470 3.000
MYR C3 C4 H42 109.470 3.000
MYR C3 C4 C5 111.000 3.000
MYR H41 C4 H42 107.900 3.000
MYR H41 C4 C5 109.470 3.000
MYR H42 C4 C5 109.470 3.000
MYR C4 C5 H51 109.470 3.000
MYR C4 C5 H52 109.470 3.000
MYR C4 C5 C6 111.000 3.000
MYR H51 C5 H52 107.900 3.000
MYR H51 C5 C6 109.470 3.000
MYR H52 C5 C6 109.470 3.000
MYR C5 C6 H61 109.470 3.000
MYR C5 C6 H62 109.470 3.000
MYR C5 C6 C7 111.000 3.000
MYR H61 C6 H62 107.900 3.000
MYR H61 C6 C7 109.470 3.000
MYR H62 C6 C7 109.470 3.000
MYR C6 C7 H71 109.470 3.000
MYR C6 C7 H72 109.470 3.000
MYR C6 C7 C8 111.000 3.000
MYR H71 C7 H72 107.900 3.000
MYR H71 C7 C8 109.470 3.000
MYR H72 C7 C8 109.470 3.000
MYR C7 C8 H81 109.470 3.000
MYR C7 C8 H82 109.470 3.000
MYR C7 C8 C9 111.000 3.000
MYR H81 C8 H82 107.900 3.000
MYR H81 C8 C9 109.470 3.000
MYR H82 C8 C9 109.470 3.000
MYR C8 C9 H91 109.470 3.000
MYR C8 C9 H92 109.470 3.000
MYR C8 C9 C10 111.000 3.000
MYR H91 C9 H92 107.900 3.000
MYR H91 C9 C10 109.470 3.000
MYR H92 C9 C10 109.470 3.000
MYR C9 C10 H101 109.470 3.000
MYR C9 C10 H102 109.470 3.000
MYR C9 C10 C11 111.000 3.000
MYR H101 C10 H102 107.900 3.000
MYR H101 C10 C11 109.470 3.000
MYR H102 C10 C11 109.470 3.000
MYR C10 C11 H111 109.470 3.000
MYR C10 C11 H112 109.470 3.000
MYR C10 C11 C12 111.000 3.000
MYR H111 C11 H112 107.900 3.000
MYR H111 C11 C12 109.470 3.000
MYR H112 C11 C12 109.470 3.000
MYR C11 C12 H121 109.470 3.000
MYR C11 C12 H122 109.470 3.000
MYR C11 C12 C13 111.000 3.000
MYR H121 C12 H122 107.900 3.000
MYR H121 C12 C13 109.470 3.000
MYR H122 C12 C13 109.470 3.000
MYR C12 C13 H131 109.470 3.000
MYR C12 C13 H132 109.470 3.000
MYR C12 C13 C14 111.000 3.000
MYR H131 C13 H132 107.900 3.000
MYR H131 C13 C14 109.470 3.000
MYR H132 C13 C14 109.470 3.000
MYR C13 C14 H143 109.470 3.000
MYR C13 C14 H142 109.470 3.000
MYR C13 C14 H141 109.470 3.000
MYR H143 C14 H142 109.470 3.000
MYR H143 C14 H141 109.470 3.000
MYR H142 C14 H141 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
MYR var_1 O2 C1 C2 C3 180.000 20.000 3
MYR var_2 C1 C2 C3 C4 180.000 20.000 3
MYR var_3 C2 C3 C4 C5 180.000 20.000 3
MYR var_4 C3 C4 C5 C6 180.000 20.000 3
MYR var_5 C4 C5 C6 C7 180.000 20.000 3
MYR var_6 C5 C6 C7 C8 180.000 20.000 3
MYR var_7 C6 C7 C8 C9 180.000 20.000 3
MYR var_8 C7 C8 C9 C10 180.000 20.000 3
MYR var_9 C8 C9 C10 C11 180.000 20.000 3
MYR var_10 C9 C10 C11 C12 180.000 20.000 3
MYR var_11 C10 C11 C12 C13 180.000 20.000 3
MYR var_12 C11 C12 C13 C14 180.000 20.000 3
MYR var_13 C12 C13 C14 H141 180.000 20.000 3
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
MYR plan-1 C1 0.020
MYR plan-1 O1 0.000
MYR plan-1 O2 0.000
MYR plan-1 C2 0.000
# ------------------------------------------------------
|
