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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
RCL RCL 'RICINOLEIC ACID ' non-polymer 54 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RCL
#
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
RCL O2 O OC -0.500 0.000 0.000 0.000
RCL C1 C C 0.000 0.041 0.718 -1.023
RCL O1 O OC -0.500 1.137 1.157 -1.437
RCL C2 C CH2 0.000 -1.231 1.053 -1.759
RCL H21 H H 0.000 -1.166 0.682 -2.784
RCL H22 H H 0.000 -1.368 2.136 -1.773
RCL C3 C CH2 0.000 -2.418 0.396 -1.052
RCL H31 H H 0.000 -2.480 0.767 -0.026
RCL H32 H H 0.000 -2.278 -0.687 -1.038
RCL C4 C CH2 0.000 -3.709 0.736 -1.798
RCL H41 H H 0.000 -3.645 0.365 -2.823
RCL H42 H H 0.000 -3.847 1.819 -1.812
RCL C5 C CH2 0.000 -4.895 0.079 -1.090
RCL H51 H H 0.000 -4.958 0.451 -0.065
RCL H52 H H 0.000 -4.756 -1.004 -1.075
RCL C6 C CH2 0.000 -6.186 0.418 -1.838
RCL H61 H H 0.000 -6.121 0.046 -2.862
RCL H62 H H 0.000 -6.323 1.501 -1.853
RCL C7 C CH2 0.000 -7.374 -0.238 -1.130
RCL H71 H H 0.000 -7.436 0.134 -0.106
RCL H72 H H 0.000 -7.234 -1.321 -1.115
RCL C8 C CH2 0.000 -8.665 0.101 -1.877
RCL H81 H H 0.000 -8.599 -0.270 -2.902
RCL H82 H H 0.000 -8.802 1.184 -1.892
RCL C9 C C1 0.000 -9.833 -0.545 -1.181
RCL H9 H H 0.000 -9.869 -1.616 -1.073
RCL C10 C C1 0.000 -10.804 0.193 -0.707
RCL H10 H H 0.000 -10.767 1.264 -0.815
RCL C11 C CH2 0.000 -11.974 -0.453 -0.010
RCL H111 H H 0.000 -11.837 -1.536 0.001
RCL H112 H H 0.000 -12.895 -0.210 -0.544
RCL C12 C CH1 0.000 -12.062 0.066 1.426
RCL H12 H H 0.000 -12.202 1.156 1.413
RCL O12 O OH1 0.000 -10.857 -0.251 2.123
RCL HO12 H H 0.000 -10.735 -1.209 2.134
RCL C13 C CH2 0.000 -13.250 -0.591 2.134
RCL H131 H H 0.000 -13.112 -1.674 2.145
RCL H132 H H 0.000 -14.170 -0.348 1.599
RCL C14 C CH2 0.000 -13.339 -0.071 3.570
RCL H141 H H 0.000 -13.476 1.012 3.556
RCL H142 H H 0.000 -12.417 -0.314 4.102
RCL C15 C CH2 0.000 -14.526 -0.728 4.277
RCL H151 H H 0.000 -14.388 -1.811 4.288
RCL H152 H H 0.000 -15.447 -0.485 3.743
RCL C16 C CH2 0.000 -14.615 -0.210 5.713
RCL H161 H H 0.000 -14.751 0.874 5.699
RCL H162 H H 0.000 -13.693 -0.453 6.244
RCL C17 C CH2 0.000 -15.802 -0.865 6.420
RCL H171 H H 0.000 -15.665 -1.949 6.430
RCL H172 H H 0.000 -16.723 -0.622 5.886
RCL C18 C CH3 0.000 -15.891 -0.347 7.856
RCL H183 H H 0.000 -14.998 -0.583 8.377
RCL H182 H H 0.000 -16.024 0.705 7.849
RCL H181 H H 0.000 -16.714 -0.800 8.349
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
RCL O2 n/a C1 START
RCL C1 O2 C2 .
RCL O1 C1 . .
RCL C2 C1 C3 .
RCL H21 C2 . .
RCL H22 C2 . .
RCL C3 C2 C4 .
RCL H31 C3 . .
RCL H32 C3 . .
RCL C4 C3 C5 .
RCL H41 C4 . .
RCL H42 C4 . .
RCL C5 C4 C6 .
RCL H51 C5 . .
RCL H52 C5 . .
RCL C6 C5 C7 .
RCL H61 C6 . .
RCL H62 C6 . .
RCL C7 C6 C8 .
RCL H71 C7 . .
RCL H72 C7 . .
RCL C8 C7 C9 .
RCL H81 C8 . .
RCL H82 C8 . .
RCL C9 C8 C10 .
RCL H9 C9 . .
RCL C10 C9 C11 .
RCL H10 C10 . .
RCL C11 C10 C12 .
RCL H111 C11 . .
RCL H112 C11 . .
RCL C12 C11 C13 .
RCL H12 C12 . .
RCL O12 C12 HO12 .
RCL HO12 O12 . .
RCL C13 C12 C14 .
RCL H131 C13 . .
RCL H132 C13 . .
RCL C14 C13 C15 .
RCL H141 C14 . .
RCL H142 C14 . .
RCL C15 C14 C16 .
RCL H151 C15 . .
RCL H152 C15 . .
RCL C16 C15 C17 .
RCL H161 C16 . .
RCL H162 C16 . .
RCL C17 C16 C18 .
RCL H171 C17 . .
RCL H172 C17 . .
RCL C18 C17 H181 .
RCL H183 C18 . .
RCL H182 C18 . .
RCL H181 C18 . 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
RCL O1 C1 deloc 1.250 0.020
RCL C1 O2 deloc 1.250 0.020
RCL C2 C1 single 1.510 0.020
RCL C3 C2 single 1.524 0.020
RCL H21 C2 single 1.092 0.020
RCL H22 C2 single 1.092 0.020
RCL C4 C3 single 1.524 0.020
RCL H31 C3 single 1.092 0.020
RCL H32 C3 single 1.092 0.020
RCL C5 C4 single 1.524 0.020
RCL H41 C4 single 1.092 0.020
RCL H42 C4 single 1.092 0.020
RCL C6 C5 single 1.524 0.020
RCL H51 C5 single 1.092 0.020
RCL H52 C5 single 1.092 0.020
RCL C7 C6 single 1.524 0.020
RCL H61 C6 single 1.092 0.020
RCL H62 C6 single 1.092 0.020
RCL C8 C7 single 1.524 0.020
RCL H71 C7 single 1.092 0.020
RCL H72 C7 single 1.092 0.020
RCL C9 C8 single 1.510 0.020
RCL H81 C8 single 1.092 0.020
RCL H82 C8 single 1.092 0.020
RCL C10 C9 double 1.330 0.020
RCL H9 C9 single 1.077 0.020
RCL C11 C10 single 1.510 0.020
RCL H10 C10 single 1.077 0.020
RCL C12 C11 single 1.524 0.020
RCL H111 C11 single 1.092 0.020
RCL H112 C11 single 1.092 0.020
RCL O12 C12 single 1.432 0.020
RCL C13 C12 single 1.524 0.020
RCL H12 C12 single 1.099 0.020
RCL HO12 O12 single 0.967 0.020
RCL C14 C13 single 1.524 0.020
RCL H131 C13 single 1.092 0.020
RCL H132 C13 single 1.092 0.020
RCL C15 C14 single 1.524 0.020
RCL H141 C14 single 1.092 0.020
RCL H142 C14 single 1.092 0.020
RCL C16 C15 single 1.524 0.020
RCL H151 C15 single 1.092 0.020
RCL H152 C15 single 1.092 0.020
RCL C17 C16 single 1.524 0.020
RCL H161 C16 single 1.092 0.020
RCL H162 C16 single 1.092 0.020
RCL C18 C17 single 1.513 0.020
RCL H171 C17 single 1.092 0.020
RCL H172 C17 single 1.092 0.020
RCL H181 C18 single 1.059 0.020
RCL H182 C18 single 1.059 0.020
RCL H183 C18 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
RCL O2 C1 O1 123.000 3.000
RCL O2 C1 C2 118.500 3.000
RCL O1 C1 C2 118.500 3.000
RCL C1 C2 H21 109.470 3.000
RCL C1 C2 H22 109.470 3.000
RCL C1 C2 C3 109.470 3.000
RCL H21 C2 H22 107.900 3.000
RCL H21 C2 C3 109.470 3.000
RCL H22 C2 C3 109.470 3.000
RCL C2 C3 H31 109.470 3.000
RCL C2 C3 H32 109.470 3.000
RCL C2 C3 C4 111.000 3.000
RCL H31 C3 H32 107.900 3.000
RCL H31 C3 C4 109.470 3.000
RCL H32 C3 C4 109.470 3.000
RCL C3 C4 H41 109.470 3.000
RCL C3 C4 H42 109.470 3.000
RCL C3 C4 C5 111.000 3.000
RCL H41 C4 H42 107.900 3.000
RCL H41 C4 C5 109.470 3.000
RCL H42 C4 C5 109.470 3.000
RCL C4 C5 H51 109.470 3.000
RCL C4 C5 H52 109.470 3.000
RCL C4 C5 C6 111.000 3.000
RCL H51 C5 H52 107.900 3.000
RCL H51 C5 C6 109.470 3.000
RCL H52 C5 C6 109.470 3.000
RCL C5 C6 H61 109.470 3.000
RCL C5 C6 H62 109.470 3.000
RCL C5 C6 C7 111.000 3.000
RCL H61 C6 H62 107.900 3.000
RCL H61 C6 C7 109.470 3.000
RCL H62 C6 C7 109.470 3.000
RCL C6 C7 H71 109.470 3.000
RCL C6 C7 H72 109.470 3.000
RCL C6 C7 C8 111.000 3.000
RCL H71 C7 H72 107.900 3.000
RCL H71 C7 C8 109.470 3.000
RCL H72 C7 C8 109.470 3.000
RCL C7 C8 H81 109.470 3.000
RCL C7 C8 H82 109.470 3.000
RCL C7 C8 C9 109.470 3.000
RCL H81 C8 H82 107.900 3.000
RCL H81 C8 C9 109.470 3.000
RCL H82 C8 C9 109.470 3.000
RCL C8 C9 H9 120.000 3.000
RCL C8 C9 C10 120.000 3.000
RCL H9 C9 C10 120.000 3.000
RCL C9 C10 H10 120.000 3.000
RCL C9 C10 C11 120.000 3.000
RCL H10 C10 C11 120.000 3.000
RCL C10 C11 H111 109.470 3.000
RCL C10 C11 H112 109.470 3.000
RCL C10 C11 C12 109.470 3.000
RCL H111 C11 H112 107.900 3.000
RCL H111 C11 C12 109.470 3.000
RCL H112 C11 C12 109.470 3.000
RCL C11 C12 H12 108.340 3.000
RCL C11 C12 O12 109.470 3.000
RCL C11 C12 C13 109.470 3.000
RCL H12 C12 O12 109.470 3.000
RCL H12 C12 C13 108.340 3.000
RCL O12 C12 C13 109.470 3.000
RCL C12 O12 HO12 109.470 3.000
RCL C12 C13 H131 109.470 3.000
RCL C12 C13 H132 109.470 3.000
RCL C12 C13 C14 111.000 3.000
RCL H131 C13 H132 107.900 3.000
RCL H131 C13 C14 109.470 3.000
RCL H132 C13 C14 109.470 3.000
RCL C13 C14 H141 109.470 3.000
RCL C13 C14 H142 109.470 3.000
RCL C13 C14 C15 111.000 3.000
RCL H141 C14 H142 107.900 3.000
RCL H141 C14 C15 109.470 3.000
RCL H142 C14 C15 109.470 3.000
RCL C14 C15 H151 109.470 3.000
RCL C14 C15 H152 109.470 3.000
RCL C14 C15 C16 111.000 3.000
RCL H151 C15 H152 107.900 3.000
RCL H151 C15 C16 109.470 3.000
RCL H152 C15 C16 109.470 3.000
RCL C15 C16 H161 109.470 3.000
RCL C15 C16 H162 109.470 3.000
RCL C15 C16 C17 111.000 3.000
RCL H161 C16 H162 107.900 3.000
RCL H161 C16 C17 109.470 3.000
RCL H162 C16 C17 109.470 3.000
RCL C16 C17 H171 109.470 3.000
RCL C16 C17 H172 109.470 3.000
RCL C16 C17 C18 111.000 3.000
RCL H171 C17 H172 107.900 3.000
RCL H171 C17 C18 109.470 3.000
RCL H172 C17 C18 109.470 3.000
RCL C17 C18 H183 109.470 3.000
RCL C17 C18 H182 109.470 3.000
RCL C17 C18 H181 109.470 3.000
RCL H183 C18 H182 109.470 3.000
RCL H183 C18 H181 109.470 3.000
RCL H182 C18 H181 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
RCL var_1 O2 C1 C2 C3 0.034 20.000 3
RCL var_2 C1 C2 C3 C4 179.985 20.000 3
RCL var_3 C2 C3 C4 C5 -179.980 20.000 3
RCL var_4 C3 C4 C5 C6 -179.937 20.000 3
RCL var_5 C4 C5 C6 C7 -179.976 20.000 3
RCL var_6 C5 C6 C7 C8 179.980 20.000 3
RCL var_7 C6 C7 C8 C9 179.970 20.000 3
RCL var_8 C7 C8 C9 C10 119.954 20.000 1
RCL CONST_1 C8 C9 C10 C11 179.993 0.000 0
RCL var_9 C9 C10 C11 C12 119.943 20.000 1
RCL var_10 C10 C11 C12 C13 -179.976 20.000 3
RCL var_11 C11 C12 O12 HO12 -60.011 20.000 1
RCL var_12 C11 C12 C13 C14 -179.966 20.000 3
RCL var_13 C12 C13 C14 C15 -179.986 20.000 3
RCL var_14 C13 C14 C15 C16 179.969 20.000 3
RCL var_15 C14 C15 C16 C17 179.969 20.000 3
RCL var_16 C15 C16 C17 C18 179.980 20.000 3
RCL var_17 C16 C17 C18 H181 179.975 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
RCL chir_01 C12 C11 O12 C13 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
RCL plan-1 C1 0.020
RCL plan-1 O1 0.020
RCL plan-1 O2 0.020
RCL plan-1 C2 0.020
RCL plan-2 C9 0.020
RCL plan-2 C8 0.020
RCL plan-2 C10 0.020
RCL plan-2 H9 0.020
RCL plan-2 C11 0.020
RCL plan-2 H10 0.020
# ------------------------------------------------------
|
