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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
MJI MJI '1-HEXADECYL-3-TRIFLUOROETHYL-SN-GLYC' non-polymer 75 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MJI
#
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
MJI O22 O OP -0.500 0.000 0.000 0.000
MJI P2 P P 0.000 -1.301 0.682 -0.203
MJI O21 O OP -0.500 -2.347 -0.325 -0.501
MJI O23 O O2 0.000 -1.180 1.710 -1.436
MJI C2P C CH3 0.000 -0.828 0.937 -2.586
MJI H2P3 H H 0.000 0.096 0.447 -2.413
MJI H2P2 H H 0.000 -1.580 0.215 -2.771
MJI H2P1 H H 0.000 -0.736 1.574 -3.427
MJI O2 O O2 0.000 -1.698 1.489 1.133
MJI C2 C CH1 0.000 -1.789 0.528 2.184
MJI H21 H H 0.000 -1.565 -0.472 1.786
MJI C3 C CH2 0.000 -0.782 0.876 3.283
MJI H31 H H 0.000 -0.852 0.141 4.087
MJI H32 H H 0.000 -1.005 1.869 3.679
MJI O3 O O2 0.000 0.539 0.865 2.739
MJI C31 C CH2 0.000 1.428 1.196 3.808
MJI H311 H H 0.000 1.329 0.456 4.605
MJI H312 H H 0.000 1.177 2.185 4.197
MJI C32 C CT 0.000 2.868 1.200 3.291
MJI F33 F F 0.000 2.994 2.147 2.269
MJI F32 F F 0.000 3.188 -0.067 2.793
MJI F31 F F 0.000 3.739 1.524 4.336
MJI C1 C CH2 0.000 -3.204 0.540 2.766
MJI H11 H H 0.000 -3.426 1.534 3.162
MJI H12 H H 0.000 -3.273 -0.195 3.570
MJI O1 O O2 0.000 -4.144 0.215 1.739
MJI C11 C CH2 0.000 -5.439 0.243 2.342
MJI H111 H H 0.000 -5.632 1.240 2.743
MJI H112 H H 0.000 -5.479 -0.488 3.152
MJI C12 C CH2 0.000 -6.498 -0.099 1.292
MJI H121 H H 0.000 -6.303 -1.096 0.891
MJI H122 H H 0.000 -6.456 0.632 0.482
MJI C13 C CH2 0.000 -7.883 -0.068 1.936
MJI H131 H H 0.000 -8.076 0.929 2.338
MJI H132 H H 0.000 -7.923 -0.799 2.747
MJI C14 C CH2 0.000 -8.942 -0.410 0.886
MJI H141 H H 0.000 -8.747 -1.407 0.486
MJI H142 H H 0.000 -8.899 0.321 0.077
MJI C15 C CH2 0.000 -10.330 -0.380 1.531
MJI H151 H H 0.000 -10.522 0.617 1.932
MJI H152 H H 0.000 -10.370 -1.111 2.341
MJI C16 C CH2 0.000 -11.388 -0.722 0.481
MJI H161 H H 0.000 -11.193 -1.718 0.080
MJI H162 H H 0.000 -11.346 0.010 -0.329
MJI C17 C CH2 0.000 -12.775 -0.692 1.125
MJI H171 H H 0.000 -12.967 0.304 1.528
MJI H172 H H 0.000 -12.814 -1.424 1.935
MJI C18 C CH2 0.000 -13.834 -1.033 0.076
MJI H181 H H 0.000 -13.638 -2.030 -0.325
MJI H182 H H 0.000 -13.791 -0.301 -0.733
MJI C19 C CH2 0.000 -15.220 -1.004 0.720
MJI H191 H H 0.000 -15.412 -0.007 1.122
MJI H192 H H 0.000 -15.259 -1.735 1.530
MJI C20 C CH2 0.000 -16.279 -1.345 -0.329
MJI H201 H H 0.000 -16.083 -2.341 -0.731
MJI H202 H H 0.000 -16.236 -0.613 -1.138
MJI C21 C CH2 0.000 -17.666 -1.315 0.314
MJI H211 H H 0.000 -17.858 -0.319 0.716
MJI H212 H H 0.000 -17.706 -2.047 1.124
MJI C22 C CH2 0.000 -18.725 -1.656 -0.735
MJI H221 H H 0.000 -18.530 -2.653 -1.136
MJI H222 H H 0.000 -18.682 -0.924 -1.544
MJI C23 C CH2 0.000 -20.111 -1.627 -0.091
MJI H231 H H 0.000 -20.304 -0.630 0.310
MJI H232 H H 0.000 -20.151 -2.358 0.719
MJI C24 C CH2 0.000 -21.170 -1.969 -1.140
MJI H241 H H 0.000 -20.975 -2.966 -1.541
MJI H242 H H 0.000 -21.127 -1.238 -1.950
MJI C25 C CH2 0.000 -22.557 -1.938 -0.497
MJI H251 H H 0.000 -22.749 -0.941 -0.096
MJI H252 H H 0.000 -22.596 -2.669 0.314
MJI C26 C CH3 0.000 -23.615 -2.280 -1.546
MJI H263 H H 0.000 -23.579 -1.572 -2.334
MJI H262 H H 0.000 -23.431 -3.248 -1.937
MJI H261 H H 0.000 -24.578 -2.260 -1.101
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
MJI O22 n/a P2 START
MJI P2 O22 O2 .
MJI O21 P2 . .
MJI O23 P2 C2P .
MJI C2P O23 H2P1 .
MJI H2P3 C2P . .
MJI H2P2 C2P . .
MJI H2P1 C2P . .
MJI O2 P2 C2 .
MJI C2 O2 C1 .
MJI H21 C2 . .
MJI C3 C2 O3 .
MJI H31 C3 . .
MJI H32 C3 . .
MJI O3 C3 C31 .
MJI C31 O3 C32 .
MJI H311 C31 . .
MJI H312 C31 . .
MJI C32 C31 F31 .
MJI F33 C32 . .
MJI F32 C32 . .
MJI F31 C32 . .
MJI C1 C2 O1 .
MJI H11 C1 . .
MJI H12 C1 . .
MJI O1 C1 C11 .
MJI C11 O1 C12 .
MJI H111 C11 . .
MJI H112 C11 . .
MJI C12 C11 C13 .
MJI H121 C12 . .
MJI H122 C12 . .
MJI C13 C12 C14 .
MJI H131 C13 . .
MJI H132 C13 . .
MJI C14 C13 C15 .
MJI H141 C14 . .
MJI H142 C14 . .
MJI C15 C14 C16 .
MJI H151 C15 . .
MJI H152 C15 . .
MJI C16 C15 C17 .
MJI H161 C16 . .
MJI H162 C16 . .
MJI C17 C16 C18 .
MJI H171 C17 . .
MJI H172 C17 . .
MJI C18 C17 C19 .
MJI H181 C18 . .
MJI H182 C18 . .
MJI C19 C18 C20 .
MJI H191 C19 . .
MJI H192 C19 . .
MJI C20 C19 C21 .
MJI H201 C20 . .
MJI H202 C20 . .
MJI C21 C20 C22 .
MJI H211 C21 . .
MJI H212 C21 . .
MJI C22 C21 C23 .
MJI H221 C22 . .
MJI H222 C22 . .
MJI C23 C22 C24 .
MJI H231 C23 . .
MJI H232 C23 . .
MJI C24 C23 C25 .
MJI H241 C24 . .
MJI H242 C24 . .
MJI C25 C24 C26 .
MJI H251 C25 . .
MJI H252 C25 . .
MJI C26 C25 H261 .
MJI H263 C26 . .
MJI H262 C26 . .
MJI H261 C26 . 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
MJI O1 C1 single 1.426 0.020
MJI C1 C2 single 1.524 0.020
MJI H11 C1 single 1.092 0.020
MJI H12 C1 single 1.092 0.020
MJI C11 O1 single 1.426 0.020
MJI C2 O2 single 1.426 0.020
MJI C3 C2 single 1.524 0.020
MJI H21 C2 single 1.099 0.020
MJI O2 P2 single 1.610 0.020
MJI O3 C3 single 1.426 0.020
MJI H31 C3 single 1.092 0.020
MJI H32 C3 single 1.092 0.020
MJI C31 O3 single 1.426 0.020
MJI C32 C31 single 1.524 0.020
MJI H311 C31 single 1.092 0.020
MJI H312 C31 single 1.092 0.020
MJI F31 C32 single 1.320 0.020
MJI F32 C32 single 1.320 0.020
MJI F33 C32 single 1.320 0.020
MJI O21 P2 deloc 1.510 0.020
MJI P2 O22 deloc 1.510 0.020
MJI O23 P2 single 1.610 0.020
MJI C2P O23 single 1.426 0.020
MJI H2P1 C2P single 1.059 0.020
MJI H2P2 C2P single 1.059 0.020
MJI H2P3 C2P single 1.059 0.020
MJI C12 C11 single 1.524 0.020
MJI H111 C11 single 1.092 0.020
MJI H112 C11 single 1.092 0.020
MJI C13 C12 single 1.524 0.020
MJI H121 C12 single 1.092 0.020
MJI H122 C12 single 1.092 0.020
MJI C14 C13 single 1.524 0.020
MJI H131 C13 single 1.092 0.020
MJI H132 C13 single 1.092 0.020
MJI C15 C14 single 1.524 0.020
MJI H141 C14 single 1.092 0.020
MJI H142 C14 single 1.092 0.020
MJI C16 C15 single 1.524 0.020
MJI H151 C15 single 1.092 0.020
MJI H152 C15 single 1.092 0.020
MJI C17 C16 single 1.524 0.020
MJI H161 C16 single 1.092 0.020
MJI H162 C16 single 1.092 0.020
MJI C18 C17 single 1.524 0.020
MJI H171 C17 single 1.092 0.020
MJI H172 C17 single 1.092 0.020
MJI C19 C18 single 1.524 0.020
MJI H181 C18 single 1.092 0.020
MJI H182 C18 single 1.092 0.020
MJI C20 C19 single 1.524 0.020
MJI H191 C19 single 1.092 0.020
MJI H192 C19 single 1.092 0.020
MJI C21 C20 single 1.524 0.020
MJI H201 C20 single 1.092 0.020
MJI H202 C20 single 1.092 0.020
MJI C22 C21 single 1.524 0.020
MJI H211 C21 single 1.092 0.020
MJI H212 C21 single 1.092 0.020
MJI C23 C22 single 1.524 0.020
MJI H221 C22 single 1.092 0.020
MJI H222 C22 single 1.092 0.020
MJI C24 C23 single 1.524 0.020
MJI H231 C23 single 1.092 0.020
MJI H232 C23 single 1.092 0.020
MJI C25 C24 single 1.524 0.020
MJI H241 C24 single 1.092 0.020
MJI H242 C24 single 1.092 0.020
MJI C26 C25 single 1.513 0.020
MJI H251 C25 single 1.092 0.020
MJI H252 C25 single 1.092 0.020
MJI H261 C26 single 1.059 0.020
MJI H262 C26 single 1.059 0.020
MJI H263 C26 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
MJI O22 P2 O21 119.900 3.000
MJI O22 P2 O23 108.200 3.000
MJI O22 P2 O2 108.200 3.000
MJI O21 P2 O23 108.200 3.000
MJI O21 P2 O2 108.200 3.000
MJI O23 P2 O2 102.600 3.000
MJI P2 O23 C2P 120.000 3.000
MJI O23 C2P H2P3 109.470 3.000
MJI O23 C2P H2P2 109.470 3.000
MJI O23 C2P H2P1 109.470 3.000
MJI H2P3 C2P H2P2 109.470 3.000
MJI H2P3 C2P H2P1 109.470 3.000
MJI H2P2 C2P H2P1 109.470 3.000
MJI P2 O2 C2 120.500 3.000
MJI O2 C2 H21 109.470 3.000
MJI O2 C2 C3 109.470 3.000
MJI O2 C2 C1 109.470 3.000
MJI H21 C2 C3 108.340 3.000
MJI H21 C2 C1 108.340 3.000
MJI C3 C2 C1 109.470 3.000
MJI C2 C3 H31 109.470 3.000
MJI C2 C3 H32 109.470 3.000
MJI C2 C3 O3 109.470 3.000
MJI H31 C3 H32 107.900 3.000
MJI H31 C3 O3 109.470 3.000
MJI H32 C3 O3 109.470 3.000
MJI C3 O3 C31 111.800 3.000
MJI O3 C31 H311 109.470 3.000
MJI O3 C31 H312 109.470 3.000
MJI O3 C31 C32 109.500 3.000
MJI H311 C31 H312 107.900 3.000
MJI H311 C31 C32 109.470 3.000
MJI H312 C31 C32 109.470 3.000
MJI C31 C32 F33 109.470 3.000
MJI C31 C32 F32 109.470 3.000
MJI C31 C32 F31 109.470 3.000
MJI F33 C32 F32 109.470 3.000
MJI F33 C32 F31 109.470 3.000
MJI F32 C32 F31 109.470 3.000
MJI C2 C1 H11 109.470 3.000
MJI C2 C1 H12 109.470 3.000
MJI C2 C1 O1 109.470 3.000
MJI H11 C1 H12 107.900 3.000
MJI H11 C1 O1 109.470 3.000
MJI H12 C1 O1 109.470 3.000
MJI C1 O1 C11 111.800 3.000
MJI O1 C11 H111 109.470 3.000
MJI O1 C11 H112 109.470 3.000
MJI O1 C11 C12 109.470 3.000
MJI H111 C11 H112 107.900 3.000
MJI H111 C11 C12 109.470 3.000
MJI H112 C11 C12 109.470 3.000
MJI C11 C12 H121 109.470 3.000
MJI C11 C12 H122 109.470 3.000
MJI C11 C12 C13 111.000 3.000
MJI H121 C12 H122 107.900 3.000
MJI H121 C12 C13 109.470 3.000
MJI H122 C12 C13 109.470 3.000
MJI C12 C13 H131 109.470 3.000
MJI C12 C13 H132 109.470 3.000
MJI C12 C13 C14 111.000 3.000
MJI H131 C13 H132 107.900 3.000
MJI H131 C13 C14 109.470 3.000
MJI H132 C13 C14 109.470 3.000
MJI C13 C14 H141 109.470 3.000
MJI C13 C14 H142 109.470 3.000
MJI C13 C14 C15 111.000 3.000
MJI H141 C14 H142 107.900 3.000
MJI H141 C14 C15 109.470 3.000
MJI H142 C14 C15 109.470 3.000
MJI C14 C15 H151 109.470 3.000
MJI C14 C15 H152 109.470 3.000
MJI C14 C15 C16 111.000 3.000
MJI H151 C15 H152 107.900 3.000
MJI H151 C15 C16 109.470 3.000
MJI H152 C15 C16 109.470 3.000
MJI C15 C16 H161 109.470 3.000
MJI C15 C16 H162 109.470 3.000
MJI C15 C16 C17 111.000 3.000
MJI H161 C16 H162 107.900 3.000
MJI H161 C16 C17 109.470 3.000
MJI H162 C16 C17 109.470 3.000
MJI C16 C17 H171 109.470 3.000
MJI C16 C17 H172 109.470 3.000
MJI C16 C17 C18 111.000 3.000
MJI H171 C17 H172 107.900 3.000
MJI H171 C17 C18 109.470 3.000
MJI H172 C17 C18 109.470 3.000
MJI C17 C18 H181 109.470 3.000
MJI C17 C18 H182 109.470 3.000
MJI C17 C18 C19 111.000 3.000
MJI H181 C18 H182 107.900 3.000
MJI H181 C18 C19 109.470 3.000
MJI H182 C18 C19 109.470 3.000
MJI C18 C19 H191 109.470 3.000
MJI C18 C19 H192 109.470 3.000
MJI C18 C19 C20 111.000 3.000
MJI H191 C19 H192 107.900 3.000
MJI H191 C19 C20 109.470 3.000
MJI H192 C19 C20 109.470 3.000
MJI C19 C20 H201 109.470 3.000
MJI C19 C20 H202 109.470 3.000
MJI C19 C20 C21 111.000 3.000
MJI H201 C20 H202 107.900 3.000
MJI H201 C20 C21 109.470 3.000
MJI H202 C20 C21 109.470 3.000
MJI C20 C21 H211 109.470 3.000
MJI C20 C21 H212 109.470 3.000
MJI C20 C21 C22 111.000 3.000
MJI H211 C21 H212 107.900 3.000
MJI H211 C21 C22 109.470 3.000
MJI H212 C21 C22 109.470 3.000
MJI C21 C22 H221 109.470 3.000
MJI C21 C22 H222 109.470 3.000
MJI C21 C22 C23 111.000 3.000
MJI H221 C22 H222 107.900 3.000
MJI H221 C22 C23 109.470 3.000
MJI H222 C22 C23 109.470 3.000
MJI C22 C23 H231 109.470 3.000
MJI C22 C23 H232 109.470 3.000
MJI C22 C23 C24 111.000 3.000
MJI H231 C23 H232 107.900 3.000
MJI H231 C23 C24 109.470 3.000
MJI H232 C23 C24 109.470 3.000
MJI C23 C24 H241 109.470 3.000
MJI C23 C24 H242 109.470 3.000
MJI C23 C24 C25 111.000 3.000
MJI H241 C24 H242 107.900 3.000
MJI H241 C24 C25 109.470 3.000
MJI H242 C24 C25 109.470 3.000
MJI C24 C25 H251 109.470 3.000
MJI C24 C25 H252 109.470 3.000
MJI C24 C25 C26 111.000 3.000
MJI H251 C25 H252 107.900 3.000
MJI H251 C25 C26 109.470 3.000
MJI H252 C25 C26 109.470 3.000
MJI C25 C26 H263 109.470 3.000
MJI C25 C26 H262 109.470 3.000
MJI C25 C26 H261 109.470 3.000
MJI H263 C26 H262 109.470 3.000
MJI H263 C26 H261 109.470 3.000
MJI H262 C26 H261 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
MJI var_1 O22 P2 O23 C2P 60.002 20.000 1
MJI var_2 P2 O23 C2P H2P1 -179.989 20.000 1
MJI var_3 O22 P2 O2 C2 -60.012 20.000 1
MJI var_4 P2 O2 C2 C1 -119.962 20.000 1
MJI var_5 O2 C2 C3 O3 -59.955 20.000 3
MJI var_6 C2 C3 O3 C31 179.990 20.000 1
MJI var_7 C3 O3 C31 C32 179.980 20.000 1
MJI var_8 O3 C31 C32 F31 -179.988 20.000 1
MJI var_9 O2 C2 C1 O1 59.971 20.000 3
MJI var_10 C2 C1 O1 C11 179.997 20.000 1
MJI var_11 C1 O1 C11 C12 -179.992 20.000 1
MJI var_12 O1 C11 C12 C13 -179.981 20.000 3
MJI var_13 C11 C12 C13 C14 180.000 20.000 3
MJI var_14 C12 C13 C14 C15 179.999 20.000 3
MJI var_15 C13 C14 C15 C16 180.000 20.000 3
MJI var_16 C14 C15 C16 C17 179.962 20.000 3
MJI var_17 C15 C16 C17 C18 179.971 20.000 3
MJI var_18 C16 C17 C18 C19 -179.991 20.000 3
MJI var_19 C17 C18 C19 C20 180.000 20.000 3
MJI var_20 C18 C19 C20 C21 179.999 20.000 3
MJI var_21 C19 C20 C21 C22 180.000 20.000 3
MJI var_22 C20 C21 C22 C23 -179.999 20.000 3
MJI var_23 C21 C22 C23 C24 -179.961 20.000 3
MJI var_24 C22 C23 C24 C25 -179.961 20.000 3
MJI var_25 C23 C24 C25 C26 180.000 20.000 3
MJI var_26 C24 C25 C26 H261 179.969 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
MJI chir_01 C2 C1 O2 C3 negativ
MJI chir_02 C32 C31 F31 F32 negativ
# ------------------------------------------------------
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