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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
RTL RTL 'RETINOL ' non-polymer 51 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RTL
#
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
RTL O1 O OH1 0.000 0.000 0.000 0.000
RTL HO1 H H 0.000 0.571 -0.697 -0.339
RTL C15 C CH2 0.000 -0.097 -0.135 1.356
RTL H151 H H 0.000 0.910 -0.064 1.773
RTL H152 H H 0.000 -0.507 -1.125 1.566
RTL C14 C C1 0.000 -0.956 0.894 1.963
RTL H14 H H 0.000 -0.797 1.940 1.762
RTL C13 C C 0.000 -1.962 0.481 2.788
RTL C20 C CH3 0.000 -2.471 -0.948 2.607
RTL H203 H H 0.000 -2.827 -1.323 3.534
RTL H202 H H 0.000 -3.262 -0.961 1.900
RTL H201 H H 0.000 -1.684 -1.569 2.260
RTL C12 C C1 0.000 -3.164 1.160 3.258
RTL H12 H H 0.000 -3.048 2.228 3.336
RTL C11 C C1 0.000 -4.404 0.725 3.620
RTL H11 H H 0.000 -4.735 -0.297 3.536
RTL C10 C C1 0.000 -5.239 1.826 4.143
RTL H10 H H 0.000 -4.868 2.820 3.959
RTL C9 C C 0.000 -6.422 1.754 4.829
RTL C19 C CH3 0.000 -7.315 0.517 4.746
RTL H193 H H 0.000 -7.696 0.284 5.709
RTL H192 H H 0.000 -8.125 0.702 4.086
RTL H191 H H 0.000 -6.753 -0.308 4.386
RTL C8 C C1 0.000 -7.022 2.991 5.306
RTL H8 H H 0.000 -6.462 3.909 5.241
RTL C7 C C1 0.000 -8.265 3.012 5.828
RTL H7 H H 0.000 -8.813 2.085 5.855
RTL C6 C C 0.000 -8.919 4.207 6.361
RTL C1 C CT 0.000 -9.275 4.119 7.854
RTL C17 C CH3 0.000 -8.086 3.987 8.809
RTL H173 H H 0.000 -7.518 4.882 8.794
RTL H172 H H 0.000 -8.439 3.811 9.793
RTL H171 H H 0.000 -7.474 3.178 8.505
RTL C16 C CH3 0.000 -10.275 2.980 8.129
RTL H163 H H 0.000 -10.477 2.926 9.168
RTL H162 H H 0.000 -11.178 3.165 7.605
RTL H161 H H 0.000 -9.864 2.058 7.803
RTL C5 C C 0.000 -9.149 5.318 5.585
RTL C18 C CH3 0.000 -8.472 5.418 4.218
RTL H183 H H 0.000 -9.168 5.764 3.496
RTL H182 H H 0.000 -7.657 6.096 4.269
RTL H181 H H 0.000 -8.111 4.464 3.925
RTL C4 C CH2 0.000 -9.667 6.689 6.006
RTL H41 H H 0.000 -10.599 6.954 5.504
RTL H42 H H 0.000 -8.931 7.479 5.845
RTL C3 C CH2 0.000 -9.920 6.528 7.495
RTL H31 H H 0.000 -10.827 7.135 7.533
RTL H32 H H 0.000 -9.070 7.126 7.831
RTL C2 C CH2 0.000 -10.080 5.319 8.398
RTL H22 H H 0.000 -11.138 5.055 8.450
RTL H21 H H 0.000 -9.721 5.576 9.397
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
RTL O1 n/a C15 START
RTL HO1 O1 . .
RTL C15 O1 C14 .
RTL H151 C15 . .
RTL H152 C15 . .
RTL C14 C15 C13 .
RTL H14 C14 . .
RTL C13 C14 C12 .
RTL C20 C13 H201 .
RTL H203 C20 . .
RTL H202 C20 . .
RTL H201 C20 . .
RTL C12 C13 C11 .
RTL H12 C12 . .
RTL C11 C12 C10 .
RTL H11 C11 . .
RTL C10 C11 C9 .
RTL H10 C10 . .
RTL C9 C10 C8 .
RTL C19 C9 H191 .
RTL H193 C19 . .
RTL H192 C19 . .
RTL H191 C19 . .
RTL C8 C9 C7 .
RTL H8 C8 . .
RTL C7 C8 C6 .
RTL H7 C7 . .
RTL C6 C7 C5 .
RTL C1 C6 C16 .
RTL C17 C1 H171 .
RTL H173 C17 . .
RTL H172 C17 . .
RTL H171 C17 . .
RTL C16 C1 H161 .
RTL H163 C16 . .
RTL H162 C16 . .
RTL H161 C16 . .
RTL C5 C6 C4 .
RTL C18 C5 H181 .
RTL H183 C18 . .
RTL H182 C18 . .
RTL H181 C18 . .
RTL C4 C5 C3 .
RTL H41 C4 . .
RTL H42 C4 . .
RTL C3 C4 C2 .
RTL H31 C3 . .
RTL H32 C3 . .
RTL C2 C3 H21 .
RTL H22 C2 . .
RTL H21 C2 . END
RTL C1 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
RTL C1 C2 single 1.524 0.020
RTL C1 C6 single 1.507 0.020
RTL C16 C1 single 1.524 0.020
RTL C17 C1 single 1.524 0.020
RTL C2 C3 single 1.524 0.020
RTL H21 C2 single 1.092 0.020
RTL H22 C2 single 1.092 0.020
RTL C3 C4 single 1.524 0.020
RTL H31 C3 single 1.092 0.020
RTL H32 C3 single 1.092 0.020
RTL C4 C5 single 1.510 0.020
RTL H41 C4 single 1.092 0.020
RTL H42 C4 single 1.092 0.020
RTL C5 C6 double 1.330 0.020
RTL C18 C5 single 1.500 0.020
RTL C6 C7 single 1.475 0.020
RTL C7 C8 double 1.330 0.020
RTL H7 C7 single 1.077 0.020
RTL C8 C9 single 1.475 0.020
RTL H8 C8 single 1.077 0.020
RTL C9 C10 double 1.340 0.020
RTL C19 C9 single 1.500 0.020
RTL C10 C11 single 1.460 0.020
RTL H10 C10 single 1.077 0.020
RTL C11 C12 double 1.330 0.020
RTL H11 C11 single 1.077 0.020
RTL C12 C13 single 1.475 0.020
RTL H12 C12 single 1.077 0.020
RTL C13 C14 double 1.340 0.020
RTL C20 C13 single 1.500 0.020
RTL C14 C15 single 1.510 0.020
RTL H14 C14 single 1.077 0.020
RTL C15 O1 single 1.432 0.020
RTL H151 C15 single 1.092 0.020
RTL H152 C15 single 1.092 0.020
RTL HO1 O1 single 0.967 0.020
RTL H161 C16 single 1.059 0.020
RTL H162 C16 single 1.059 0.020
RTL H163 C16 single 1.059 0.020
RTL H171 C17 single 1.059 0.020
RTL H172 C17 single 1.059 0.020
RTL H173 C17 single 1.059 0.020
RTL H181 C18 single 1.059 0.020
RTL H182 C18 single 1.059 0.020
RTL H183 C18 single 1.059 0.020
RTL H191 C19 single 1.059 0.020
RTL H192 C19 single 1.059 0.020
RTL H193 C19 single 1.059 0.020
RTL H201 C20 single 1.059 0.020
RTL H202 C20 single 1.059 0.020
RTL H203 C20 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
RTL HO1 O1 C15 109.470 3.000
RTL O1 C15 H151 109.470 3.000
RTL O1 C15 H152 109.470 3.000
RTL O1 C15 C14 109.500 3.000
RTL H151 C15 H152 107.900 3.000
RTL H151 C15 C14 109.470 3.000
RTL H152 C15 C14 109.470 3.000
RTL C15 C14 H14 120.000 3.000
RTL C15 C14 C13 120.500 3.000
RTL H14 C14 C13 120.000 3.000
RTL C14 C13 C20 120.000 3.000
RTL C14 C13 C12 120.000 3.000
RTL C20 C13 C12 120.000 3.000
RTL C13 C20 H203 109.470 3.000
RTL C13 C20 H202 109.470 3.000
RTL C13 C20 H201 109.470 3.000
RTL H203 C20 H202 109.470 3.000
RTL H203 C20 H201 109.470 3.000
RTL H202 C20 H201 109.470 3.000
RTL C13 C12 H12 120.000 3.000
RTL C13 C12 C11 120.000 3.000
RTL H12 C12 C11 120.000 3.000
RTL C12 C11 H11 120.000 3.000
RTL C12 C11 C10 120.000 3.000
RTL H11 C11 C10 120.000 3.000
RTL C11 C10 H10 120.000 3.000
RTL C11 C10 C9 120.000 3.000
RTL H10 C10 C9 120.000 3.000
RTL C10 C9 C19 120.000 3.000
RTL C10 C9 C8 120.000 3.000
RTL C19 C9 C8 120.000 3.000
RTL C9 C19 H193 109.470 3.000
RTL C9 C19 H192 109.470 3.000
RTL C9 C19 H191 109.470 3.000
RTL H193 C19 H192 109.470 3.000
RTL H193 C19 H191 109.470 3.000
RTL H192 C19 H191 109.470 3.000
RTL C9 C8 H8 120.000 3.000
RTL C9 C8 C7 120.000 3.000
RTL H8 C8 C7 120.000 3.000
RTL C8 C7 H7 120.000 3.000
RTL C8 C7 C6 120.000 3.000
RTL H7 C7 C6 120.000 3.000
RTL C7 C6 C1 120.000 3.000
RTL C7 C6 C5 120.000 3.000
RTL C1 C6 C5 120.000 3.000
RTL C6 C1 C17 109.470 3.000
RTL C6 C1 C16 109.470 3.000
RTL C6 C1 C2 109.470 3.000
RTL C17 C1 C16 111.000 3.000
RTL C17 C1 C2 111.000 3.000
RTL C16 C1 C2 111.000 3.000
RTL C1 C17 H173 109.470 3.000
RTL C1 C17 H172 109.470 3.000
RTL C1 C17 H171 109.470 3.000
RTL H173 C17 H172 109.470 3.000
RTL H173 C17 H171 109.470 3.000
RTL H172 C17 H171 109.470 3.000
RTL C1 C16 H163 109.470 3.000
RTL C1 C16 H162 109.470 3.000
RTL C1 C16 H161 109.470 3.000
RTL H163 C16 H162 109.470 3.000
RTL H163 C16 H161 109.470 3.000
RTL H162 C16 H161 109.470 3.000
RTL C6 C5 C18 120.000 3.000
RTL C6 C5 C4 120.000 3.000
RTL C18 C5 C4 120.000 3.000
RTL C5 C18 H183 109.470 3.000
RTL C5 C18 H182 109.470 3.000
RTL C5 C18 H181 109.470 3.000
RTL H183 C18 H182 109.470 3.000
RTL H183 C18 H181 109.470 3.000
RTL H182 C18 H181 109.470 3.000
RTL C5 C4 H41 109.470 3.000
RTL C5 C4 H42 109.470 3.000
RTL C5 C4 C3 109.470 3.000
RTL H41 C4 H42 107.900 3.000
RTL H41 C4 C3 109.470 3.000
RTL H42 C4 C3 109.470 3.000
RTL C4 C3 H31 109.470 3.000
RTL C4 C3 H32 109.470 3.000
RTL C4 C3 C2 111.000 3.000
RTL H31 C3 H32 107.900 3.000
RTL H31 C3 C2 109.470 3.000
RTL H32 C3 C2 109.470 3.000
RTL C3 C2 H22 109.470 3.000
RTL C3 C2 H21 109.470 3.000
RTL C3 C2 C1 111.000 3.000
RTL H22 C2 H21 107.900 3.000
RTL H22 C2 C1 109.470 3.000
RTL H21 C2 C1 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
RTL var_1 HO1 O1 C15 C14 -179.957 20.000 1
RTL var_2 O1 C15 C14 C13 128.066 20.000 1
RTL CONST_1 C15 C14 C13 C12 -161.926 0.000 0
RTL var_3 C14 C13 C20 H201 30.336 20.000 1
RTL var_4 C14 C13 C12 C11 150.191 20.000 1
RTL CONST_2 C13 C12 C11 C10 174.967 0.000 0
RTL var_5 C12 C11 C10 C9 -166.338 20.000 1
RTL CONST_3 C11 C10 C9 C8 176.635 0.000 0
RTL var_6 C10 C9 C19 H191 18.356 20.000 1
RTL var_7 C10 C9 C8 C7 171.029 20.000 1
RTL CONST_4 C9 C8 C7 C6 178.221 0.000 0
RTL var_8 C8 C7 C6 C5 59.812 20.000 1
RTL var_9 C7 C6 C1 C16 -60.000 20.000 1
RTL var_10 C6 C1 C2 C3 -30.000 20.000 1
RTL var_11 C6 C1 C17 H171 -52.861 20.000 1
RTL var_12 C6 C1 C16 H161 58.268 20.000 1
RTL var_13 C7 C6 C5 C4 180.000 20.000 1
RTL var_14 C6 C5 C18 H181 16.133 20.000 1
RTL var_15 C6 C5 C4 C3 0.000 20.000 3
RTL var_16 C5 C4 C3 C2 -30.000 20.000 3
RTL var_17 C4 C3 C2 C1 30.000 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
RTL chir_01 C1 C2 C6 C16 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
RTL plan-1 C5 0.020
RTL plan-1 C4 0.020
RTL plan-1 C6 0.020
RTL plan-1 C18 0.020
RTL plan-2 C6 0.020
RTL plan-2 C1 0.020
RTL plan-2 C5 0.020
RTL plan-2 C7 0.020
RTL plan-2 H7 0.020
RTL plan-3 C7 0.020
RTL plan-3 C6 0.020
RTL plan-3 C8 0.020
RTL plan-3 H7 0.020
RTL plan-3 C9 0.020
RTL plan-3 H8 0.020
RTL plan-4 C9 0.020
RTL plan-4 C8 0.020
RTL plan-4 C10 0.020
RTL plan-4 C19 0.020
RTL plan-4 C11 0.020
RTL plan-4 H10 0.020
RTL plan-4 H8 0.020
RTL plan-4 H11 0.020
RTL plan-5 C11 0.020
RTL plan-5 C10 0.020
RTL plan-5 C12 0.020
RTL plan-5 H11 0.020
RTL plan-5 C13 0.020
RTL plan-5 H12 0.020
RTL plan-5 H10 0.020
RTL plan-6 C13 0.020
RTL plan-6 C12 0.020
RTL plan-6 C14 0.020
RTL plan-6 C20 0.020
RTL plan-6 C15 0.020
RTL plan-6 H14 0.020
RTL plan-6 H12 0.020
# ------------------------------------------------------
|
