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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
AP1 AP1 '"{3-[3-(3,4-DIMETHOXY-PHENYL)-1-(1-{' non-polymer 96 50 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AP1
#
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
AP1 O45 O O 0.000 0.000 0.000 0.000
AP1 C8 C C 0.000 0.918 -0.639 0.468
AP1 C9 C CH1 0.000 1.237 -0.536 1.937
AP1 H9 H H 0.000 1.490 -1.531 2.329
AP1 C46 C CH2 0.000 2.426 0.408 2.136
AP1 H461 H H 0.000 2.137 1.421 1.851
AP1 H462 H H 0.000 3.259 0.079 1.511
AP1 C16 C CH3 0.000 2.850 0.390 3.606
AP1 H163 H H 0.000 2.042 0.709 4.214
AP1 H162 H H 0.000 3.131 -0.593 3.885
AP1 H161 H H 0.000 3.674 1.043 3.747
AP1 C10 C CR6 0.000 0.039 0.005 2.674
AP1 C47 C CR16 0.000 -0.461 1.254 2.354
AP1 H47 H H 0.000 0.011 1.844 1.578
AP1 C14 C CR6 0.000 -1.567 1.753 3.027
AP1 O15 O O2 0.000 -2.060 2.979 2.707
AP1 C18 C CH3 0.000 -1.241 3.493 1.656
AP1 H183 H H 0.000 -0.240 3.568 1.992
AP1 H182 H H 0.000 -1.286 2.842 0.822
AP1 H181 H H 0.000 -1.590 4.452 1.372
AP1 C13 C CR6 0.000 -2.166 1.000 4.029
AP1 O48 O O2 0.000 -3.248 1.489 4.695
AP1 C19 C CH3 0.000 -2.748 2.210 5.822
AP1 H193 H H 0.000 -2.190 1.557 6.441
AP1 H192 H H 0.000 -2.124 2.999 5.488
AP1 H191 H H 0.000 -3.559 2.612 6.373
AP1 C12 C CR6 0.000 -1.656 -0.253 4.351
AP1 O17 O O2 0.000 -2.239 -0.992 5.332
AP1 C20 C CH3 0.000 -1.499 -2.210 5.426
AP1 H203 H H 0.000 -1.537 -2.720 4.498
AP1 H202 H H 0.000 -0.491 -1.993 5.668
AP1 H201 H H 0.000 -1.919 -2.821 6.182
AP1 C11 C CR16 0.000 -0.555 -0.745 3.672
AP1 H11 H H 0.000 -0.156 -1.720 3.923
AP1 N7 N N 0.000 1.653 -1.443 -0.326
AP1 C6 C CH2 0.000 2.687 -2.318 0.246
AP1 H61 H H 0.000 2.646 -2.275 1.337
AP1 H62 H H 0.000 3.673 -1.995 -0.093
AP1 C5 C CH2 0.000 2.430 -3.754 -0.220
AP1 H51 H H 0.000 1.486 -4.110 0.198
AP1 H52 H H 0.000 3.243 -4.399 0.120
AP1 C4 C CH2 0.000 2.356 -3.784 -1.747
AP1 H41A H H 0.000 2.199 -4.812 -2.083
AP1 H42 H H 0.000 3.292 -3.406 -2.163
AP1 C3 C CH2 0.000 1.195 -2.908 -2.221
AP1 H32 H H 0.000 0.262 -3.274 -1.786
AP1 H31 H H 0.000 1.128 -2.949 -3.310
AP1 C2 C CH1 0.000 1.434 -1.466 -1.777
AP1 H2 H H 0.000 2.321 -1.067 -2.289
AP1 C1 C C 0.000 0.232 -0.625 -2.124
AP1 O44 O O -0.500 0.387 0.506 -2.635
AP1 O43 O O2 -0.500 -0.921 -1.057 -1.900
AP1 C26 C CH1 0.000 -2.162 -0.278 -2.218
AP1 H26 H H 0.000 -1.932 0.794 -2.143
AP1 C25 C CR6 0.000 -2.595 -0.580 -3.629
AP1 C41 C CR16 0.000 -3.207 0.399 -4.387
AP1 H41 H H 0.000 -3.380 1.381 -3.965
AP1 C35 C CR6 0.000 -3.602 0.122 -5.687
AP1 O36 O O2 0.000 -4.202 1.085 -6.437
AP1 C37 C CH2 0.000 -4.488 0.500 -7.708
AP1 H371 H H 0.000 -5.152 -0.356 -7.573
AP1 H372 H H 0.000 -3.558 0.169 -8.174
AP1 C38 C C 0.000 -5.158 1.522 -8.591
AP1 O40 O OC -0.500 -5.497 1.217 -9.756
AP1 O39 O OC -0.500 -5.374 2.676 -8.160
AP1 C24 C CR16 0.000 -3.389 -1.139 -6.222
AP1 H24 H H 0.000 -3.700 -1.358 -7.236
AP1 C23 C CR16 0.000 -2.780 -2.116 -5.459
AP1 H23 H H 0.000 -2.612 -3.102 -5.875
AP1 C22 C CR16 0.000 -2.384 -1.837 -4.164
AP1 H22 H H 0.000 -1.907 -2.605 -3.567
AP1 C27 C CH2 0.000 -3.304 -0.601 -1.254
AP1 H271 H H 0.000 -3.563 -1.658 -1.339
AP1 H272 H H 0.000 -4.175 0.008 -1.506
AP1 C28 C CH2 0.000 -2.864 -0.296 0.179
AP1 H281 H H 0.000 -2.602 0.761 0.261
AP1 H282 H H 0.000 -1.993 -0.905 0.429
AP1 C29 C CR6 0.000 -3.991 -0.612 1.128
AP1 C34 C CR16 0.000 -4.096 -1.877 1.676
AP1 H34 H H 0.000 -3.369 -2.638 1.422
AP1 C33 C CR16 0.000 -5.127 -2.174 2.548
AP1 H33 H H 0.000 -5.207 -3.165 2.975
AP1 C32 C CR6 0.000 -6.058 -1.201 2.874
AP1 O50 O O2 0.000 -7.073 -1.490 3.732
AP1 C21 C CH3 0.000 -6.910 -2.856 4.120
AP1 H213 H H 0.000 -6.955 -3.475 3.261
AP1 H212 H H 0.000 -5.971 -2.979 4.594
AP1 H211 H H 0.000 -7.682 -3.128 4.791
AP1 C31 C CR6 0.000 -5.952 0.073 2.324
AP1 C30 C CR16 0.000 -4.913 0.364 1.455
AP1 H30 H H 0.000 -4.823 1.357 1.031
AP1 O49 O O2 0.000 -6.863 1.030 2.642
AP1 C42 C CH3 0.000 -6.489 2.210 1.928
AP1 H423 H H 0.000 -5.515 2.507 2.221
AP1 H422 H H 0.000 -6.499 2.012 0.888
AP1 H421 H H 0.000 -7.175 2.988 2.145
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
AP1 O45 n/a C8 START
AP1 C8 O45 N7 .
AP1 C9 C8 C10 .
AP1 H9 C9 . .
AP1 C46 C9 C16 .
AP1 H461 C46 . .
AP1 H462 C46 . .
AP1 C16 C46 H161 .
AP1 H163 C16 . .
AP1 H162 C16 . .
AP1 H161 C16 . .
AP1 C10 C9 C47 .
AP1 C47 C10 C14 .
AP1 H47 C47 . .
AP1 C14 C47 C13 .
AP1 O15 C14 C18 .
AP1 C18 O15 H181 .
AP1 H183 C18 . .
AP1 H182 C18 . .
AP1 H181 C18 . .
AP1 C13 C14 C12 .
AP1 O48 C13 C19 .
AP1 C19 O48 H191 .
AP1 H193 C19 . .
AP1 H192 C19 . .
AP1 H191 C19 . .
AP1 C12 C13 C11 .
AP1 O17 C12 C20 .
AP1 C20 O17 H201 .
AP1 H203 C20 . .
AP1 H202 C20 . .
AP1 H201 C20 . .
AP1 C11 C12 H11 .
AP1 H11 C11 . .
AP1 N7 C8 C2 .
AP1 C6 N7 C5 .
AP1 H61 C6 . .
AP1 H62 C6 . .
AP1 C5 C6 C4 .
AP1 H51 C5 . .
AP1 H52 C5 . .
AP1 C4 C5 C3 .
AP1 H41A C4 . .
AP1 H42 C4 . .
AP1 C3 C4 H31 .
AP1 H32 C3 . .
AP1 H31 C3 . .
AP1 C2 N7 C1 .
AP1 H2 C2 . .
AP1 C1 C2 O43 .
AP1 O44 C1 . .
AP1 O43 C1 C26 .
AP1 C26 O43 C27 .
AP1 H26 C26 . .
AP1 C25 C26 C22 .
AP1 C41 C25 C35 .
AP1 H41 C41 . .
AP1 C35 C41 C24 .
AP1 O36 C35 C37 .
AP1 C37 O36 C38 .
AP1 H371 C37 . .
AP1 H372 C37 . .
AP1 C38 C37 O39 .
AP1 O40 C38 . .
AP1 O39 C38 . .
AP1 C24 C35 C23 .
AP1 H24 C24 . .
AP1 C23 C24 H23 .
AP1 H23 C23 . .
AP1 C22 C25 H22 .
AP1 H22 C22 . .
AP1 C27 C26 C28 .
AP1 H271 C27 . .
AP1 H272 C27 . .
AP1 C28 C27 C29 .
AP1 H281 C28 . .
AP1 H282 C28 . .
AP1 C29 C28 C34 .
AP1 C34 C29 C33 .
AP1 H34 C34 . .
AP1 C33 C34 C32 .
AP1 H33 C33 . .
AP1 C32 C33 C31 .
AP1 O50 C32 C21 .
AP1 C21 O50 H211 .
AP1 H213 C21 . .
AP1 H212 C21 . .
AP1 H211 C21 . .
AP1 C31 C32 O49 .
AP1 C30 C31 H30 .
AP1 H30 C30 . .
AP1 O49 C31 C42 .
AP1 C42 O49 H421 .
AP1 H423 C42 . .
AP1 H422 C42 . .
AP1 H421 C42 . END
AP1 C2 C3 . ADD
AP1 C10 C11 . ADD
AP1 C22 C23 . ADD
AP1 C29 C30 . 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
AP1 C1 C2 single 1.500 0.020
AP1 O43 C1 deloc 1.454 0.020
AP1 O44 C1 deloc 1.220 0.020
AP1 C2 C3 single 1.524 0.020
AP1 C2 N7 single 1.455 0.020
AP1 H2 C2 single 1.099 0.020
AP1 C3 C4 single 1.524 0.020
AP1 H31 C3 single 1.092 0.020
AP1 H32 C3 single 1.092 0.020
AP1 C4 C5 single 1.524 0.020
AP1 H41A C4 single 1.092 0.020
AP1 H42 C4 single 1.092 0.020
AP1 C5 C6 single 1.524 0.020
AP1 H51 C5 single 1.092 0.020
AP1 H52 C5 single 1.092 0.020
AP1 C6 N7 single 1.455 0.020
AP1 H61 C6 single 1.092 0.020
AP1 H62 C6 single 1.092 0.020
AP1 C9 C8 single 1.500 0.020
AP1 N7 C8 single 1.330 0.020
AP1 C8 O45 double 1.220 0.020
AP1 C10 C9 single 1.480 0.020
AP1 C46 C9 single 1.524 0.020
AP1 H9 C9 single 1.099 0.020
AP1 C10 C11 double 1.390 0.020
AP1 C47 C10 single 1.390 0.020
AP1 C11 C12 single 1.390 0.020
AP1 H11 C11 single 1.083 0.020
AP1 C12 C13 double 1.487 0.020
AP1 O17 C12 single 1.370 0.020
AP1 C13 C14 single 1.487 0.020
AP1 O48 C13 single 1.370 0.020
AP1 O15 C14 single 1.370 0.020
AP1 C14 C47 double 1.390 0.020
AP1 C18 O15 single 1.426 0.020
AP1 C16 C46 single 1.513 0.020
AP1 H161 C16 single 1.059 0.020
AP1 H162 C16 single 1.059 0.020
AP1 H163 C16 single 1.059 0.020
AP1 C20 O17 single 1.426 0.020
AP1 H181 C18 single 1.059 0.020
AP1 H182 C18 single 1.059 0.020
AP1 H183 C18 single 1.059 0.020
AP1 C19 O48 single 1.426 0.020
AP1 H191 C19 single 1.059 0.020
AP1 H192 C19 single 1.059 0.020
AP1 H193 C19 single 1.059 0.020
AP1 H201 C20 single 1.059 0.020
AP1 H202 C20 single 1.059 0.020
AP1 H203 C20 single 1.059 0.020
AP1 C21 O50 single 1.426 0.020
AP1 H211 C21 single 1.059 0.020
AP1 H212 C21 single 1.059 0.020
AP1 H213 C21 single 1.059 0.020
AP1 C22 C23 double 1.390 0.020
AP1 C22 C25 single 1.390 0.020
AP1 H22 C22 single 1.083 0.020
AP1 C23 C24 single 1.390 0.020
AP1 H23 C23 single 1.083 0.020
AP1 C24 C35 double 1.390 0.020
AP1 H24 C24 single 1.083 0.020
AP1 C25 C26 single 1.480 0.020
AP1 C41 C25 double 1.390 0.020
AP1 C27 C26 single 1.524 0.020
AP1 C26 O43 single 1.426 0.020
AP1 H26 C26 single 1.099 0.020
AP1 C28 C27 single 1.524 0.020
AP1 H271 C27 single 1.092 0.020
AP1 H272 C27 single 1.092 0.020
AP1 C29 C28 single 1.511 0.020
AP1 H281 C28 single 1.092 0.020
AP1 H282 C28 single 1.092 0.020
AP1 C29 C30 double 1.390 0.020
AP1 C34 C29 single 1.390 0.020
AP1 C30 C31 single 1.390 0.020
AP1 H30 C30 single 1.083 0.020
AP1 C31 C32 double 1.487 0.020
AP1 O49 C31 single 1.370 0.020
AP1 C32 C33 single 1.390 0.020
AP1 O50 C32 single 1.370 0.020
AP1 C33 C34 double 1.390 0.020
AP1 H33 C33 single 1.083 0.020
AP1 H34 C34 single 1.083 0.020
AP1 O36 C35 single 1.370 0.020
AP1 C35 C41 single 1.390 0.020
AP1 C37 O36 single 1.426 0.020
AP1 C38 C37 single 1.510 0.020
AP1 H371 C37 single 1.092 0.020
AP1 H372 C37 single 1.092 0.020
AP1 O39 C38 deloc 1.250 0.020
AP1 O40 C38 deloc 1.250 0.020
AP1 H41 C41 single 1.083 0.020
AP1 C42 O49 single 1.426 0.020
AP1 H421 C42 single 1.059 0.020
AP1 H422 C42 single 1.059 0.020
AP1 H423 C42 single 1.059 0.020
AP1 H461 C46 single 1.092 0.020
AP1 H462 C46 single 1.092 0.020
AP1 H47 C47 single 1.083 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
AP1 O45 C8 C9 120.500 3.000
AP1 O45 C8 N7 123.000 3.000
AP1 C9 C8 N7 116.500 3.000
AP1 C8 C9 H9 108.810 3.000
AP1 C8 C9 C46 109.470 3.000
AP1 C8 C9 C10 109.500 3.000
AP1 H9 C9 C46 108.340 3.000
AP1 H9 C9 C10 109.470 3.000
AP1 C46 C9 C10 109.470 3.000
AP1 C9 C46 H461 109.470 3.000
AP1 C9 C46 H462 109.470 3.000
AP1 C9 C46 C16 111.000 3.000
AP1 H461 C46 H462 107.900 3.000
AP1 H461 C46 C16 109.470 3.000
AP1 H462 C46 C16 109.470 3.000
AP1 C46 C16 H163 109.470 3.000
AP1 C46 C16 H162 109.470 3.000
AP1 C46 C16 H161 109.470 3.000
AP1 H163 C16 H162 109.470 3.000
AP1 H163 C16 H161 109.470 3.000
AP1 H162 C16 H161 109.470 3.000
AP1 C9 C10 C47 120.000 3.000
AP1 C9 C10 C11 120.000 3.000
AP1 C47 C10 C11 120.000 3.000
AP1 C10 C47 H47 120.000 3.000
AP1 C10 C47 C14 120.000 3.000
AP1 H47 C47 C14 120.000 3.000
AP1 C47 C14 O15 120.000 3.000
AP1 C47 C14 C13 120.000 3.000
AP1 O15 C14 C13 120.000 3.000
AP1 C14 O15 C18 120.000 3.000
AP1 O15 C18 H183 109.470 3.000
AP1 O15 C18 H182 109.470 3.000
AP1 O15 C18 H181 109.470 3.000
AP1 H183 C18 H182 109.470 3.000
AP1 H183 C18 H181 109.470 3.000
AP1 H182 C18 H181 109.470 3.000
AP1 C14 C13 O48 120.000 3.000
AP1 C14 C13 C12 120.000 3.000
AP1 O48 C13 C12 120.000 3.000
AP1 C13 O48 C19 120.000 3.000
AP1 O48 C19 H193 109.470 3.000
AP1 O48 C19 H192 109.470 3.000
AP1 O48 C19 H191 109.470 3.000
AP1 H193 C19 H192 109.470 3.000
AP1 H193 C19 H191 109.470 3.000
AP1 H192 C19 H191 109.470 3.000
AP1 C13 C12 O17 120.000 3.000
AP1 C13 C12 C11 120.000 3.000
AP1 O17 C12 C11 120.000 3.000
AP1 C12 O17 C20 120.000 3.000
AP1 O17 C20 H203 109.470 3.000
AP1 O17 C20 H202 109.470 3.000
AP1 O17 C20 H201 109.470 3.000
AP1 H203 C20 H202 109.470 3.000
AP1 H203 C20 H201 109.470 3.000
AP1 H202 C20 H201 109.470 3.000
AP1 C12 C11 H11 120.000 3.000
AP1 C12 C11 C10 120.000 3.000
AP1 H11 C11 C10 120.000 3.000
AP1 C8 N7 C6 127.000 3.000
AP1 C8 N7 C2 121.000 3.000
AP1 C6 N7 C2 112.000 3.000
AP1 N7 C6 H61 109.470 3.000
AP1 N7 C6 H62 109.470 3.000
AP1 N7 C6 C5 105.000 3.000
AP1 H61 C6 H62 107.900 3.000
AP1 H61 C6 C5 109.470 3.000
AP1 H62 C6 C5 109.470 3.000
AP1 C6 C5 H51 109.470 3.000
AP1 C6 C5 H52 109.470 3.000
AP1 C6 C5 C4 111.000 3.000
AP1 H51 C5 H52 107.900 3.000
AP1 H51 C5 C4 109.470 3.000
AP1 H52 C5 C4 109.470 3.000
AP1 C5 C4 H41A 109.470 3.000
AP1 C5 C4 H42 109.470 3.000
AP1 C5 C4 C3 111.000 3.000
AP1 H41A C4 H42 107.900 3.000
AP1 H41A C4 C3 109.470 3.000
AP1 H42 C4 C3 109.470 3.000
AP1 C4 C3 H32 109.470 3.000
AP1 C4 C3 H31 109.470 3.000
AP1 C4 C3 C2 111.000 3.000
AP1 H32 C3 H31 107.900 3.000
AP1 H32 C3 C2 109.470 3.000
AP1 H31 C3 C2 109.470 3.000
AP1 N7 C2 H2 109.470 3.000
AP1 N7 C2 C1 111.600 3.000
AP1 N7 C2 C3 105.000 3.000
AP1 H2 C2 C1 108.810 3.000
AP1 H2 C2 C3 108.340 3.000
AP1 C1 C2 C3 109.470 3.000
AP1 C2 C1 O44 120.500 3.000
AP1 C2 C1 O43 120.000 3.000
AP1 O44 C1 O43 119.000 3.000
AP1 C1 O43 C26 111.800 3.000
AP1 O43 C26 H26 109.470 3.000
AP1 O43 C26 C25 109.470 3.000
AP1 O43 C26 C27 109.470 3.000
AP1 H26 C26 C25 109.470 3.000
AP1 H26 C26 C27 108.340 3.000
AP1 C25 C26 C27 109.470 3.000
AP1 C26 C25 C41 120.000 3.000
AP1 C26 C25 C22 120.000 3.000
AP1 C41 C25 C22 120.000 3.000
AP1 C25 C41 H41 120.000 3.000
AP1 C25 C41 C35 120.000 3.000
AP1 H41 C41 C35 120.000 3.000
AP1 C41 C35 O36 120.000 3.000
AP1 C41 C35 C24 120.000 3.000
AP1 O36 C35 C24 120.000 3.000
AP1 C35 O36 C37 120.000 3.000
AP1 O36 C37 H371 109.470 3.000
AP1 O36 C37 H372 109.470 3.000
AP1 O36 C37 C38 109.470 3.000
AP1 H371 C37 H372 107.900 3.000
AP1 H371 C37 C38 109.470 3.000
AP1 H372 C37 C38 109.470 3.000
AP1 C37 C38 O40 118.500 3.000
AP1 C37 C38 O39 118.500 3.000
AP1 O40 C38 O39 123.000 3.000
AP1 C35 C24 H24 120.000 3.000
AP1 C35 C24 C23 120.000 3.000
AP1 H24 C24 C23 120.000 3.000
AP1 C24 C23 H23 120.000 3.000
AP1 C24 C23 C22 120.000 3.000
AP1 H23 C23 C22 120.000 3.000
AP1 C25 C22 H22 120.000 3.000
AP1 C25 C22 C23 120.000 3.000
AP1 H22 C22 C23 120.000 3.000
AP1 C26 C27 H271 109.470 3.000
AP1 C26 C27 H272 109.470 3.000
AP1 C26 C27 C28 111.000 3.000
AP1 H271 C27 H272 107.900 3.000
AP1 H271 C27 C28 109.470 3.000
AP1 H272 C27 C28 109.470 3.000
AP1 C27 C28 H281 109.470 3.000
AP1 C27 C28 H282 109.470 3.000
AP1 C27 C28 C29 109.470 3.000
AP1 H281 C28 H282 107.900 3.000
AP1 H281 C28 C29 109.470 3.000
AP1 H282 C28 C29 109.470 3.000
AP1 C28 C29 C34 120.000 3.000
AP1 C28 C29 C30 120.000 3.000
AP1 C34 C29 C30 120.000 3.000
AP1 C29 C34 H34 120.000 3.000
AP1 C29 C34 C33 120.000 3.000
AP1 H34 C34 C33 120.000 3.000
AP1 C34 C33 H33 120.000 3.000
AP1 C34 C33 C32 120.000 3.000
AP1 H33 C33 C32 120.000 3.000
AP1 C33 C32 O50 120.000 3.000
AP1 C33 C32 C31 120.000 3.000
AP1 O50 C32 C31 120.000 3.000
AP1 C32 O50 C21 120.000 3.000
AP1 O50 C21 H213 109.470 3.000
AP1 O50 C21 H212 109.470 3.000
AP1 O50 C21 H211 109.470 3.000
AP1 H213 C21 H212 109.470 3.000
AP1 H213 C21 H211 109.470 3.000
AP1 H212 C21 H211 109.470 3.000
AP1 C32 C31 C30 120.000 3.000
AP1 C32 C31 O49 120.000 3.000
AP1 C30 C31 O49 120.000 3.000
AP1 C31 C30 H30 120.000 3.000
AP1 C31 C30 C29 120.000 3.000
AP1 H30 C30 C29 120.000 3.000
AP1 C31 O49 C42 120.000 3.000
AP1 O49 C42 H423 109.470 3.000
AP1 O49 C42 H422 109.470 3.000
AP1 O49 C42 H421 109.470 3.000
AP1 H423 C42 H422 109.470 3.000
AP1 H423 C42 H421 109.470 3.000
AP1 H422 C42 H421 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
AP1 var_1 O45 C8 C9 C10 19.660 20.000 3
AP1 var_2 C8 C9 C46 C16 -173.642 20.000 3
AP1 var_3 C9 C46 C16 H161 -179.999 20.000 3
AP1 var_4 C8 C9 C10 C47 -60.280 20.000 1
AP1 CONST_1 C9 C10 C11 C12 180.000 0.000 0
AP1 CONST_2 C9 C10 C47 C14 180.000 0.000 0
AP1 CONST_3 C10 C47 C14 C13 0.000 0.000 0
AP1 var_5 C47 C14 O15 C18 0.233 20.000 1
AP1 var_6 C14 O15 C18 H181 179.991 20.000 1
AP1 CONST_4 C47 C14 C13 C12 0.000 0.000 0
AP1 var_7 C14 C13 O48 C19 -89.982 20.000 1
AP1 var_8 C13 O48 C19 H191 179.988 20.000 1
AP1 CONST_5 C14 C13 C12 C11 0.000 0.000 0
AP1 var_9 C13 C12 O17 C20 -179.979 20.000 1
AP1 var_10 C12 O17 C20 H201 179.991 20.000 1
AP1 CONST_6 C13 C12 C11 C10 0.000 0.000 0
AP1 CONST_7 O45 C8 N7 C2 0.000 0.000 0
AP1 var_11 C8 N7 C6 C5 120.000 20.000 1
AP1 var_12 N7 C6 C5 C4 60.000 20.000 3
AP1 var_13 C6 C5 C4 C3 -60.000 20.000 3
AP1 var_14 C5 C4 C3 C2 60.000 20.000 3
AP1 var_15 C8 N7 C2 C1 0.000 20.000 3
AP1 var_16 N7 C2 C3 C4 -60.000 20.000 3
AP1 var_17 N7 C2 C1 O43 -75.582 20.000 3
AP1 var_18 C2 C1 O43 C26 179.978 20.000 1
AP1 var_19 C1 O43 C26 C27 -149.461 20.000 1
AP1 var_20 O43 C26 C25 C22 33.180 20.000 1
AP1 CONST_8 C26 C25 C41 C35 180.000 0.000 0
AP1 CONST_9 C25 C41 C35 C24 0.000 0.000 0
AP1 var_21 C41 C35 O36 C37 -179.770 20.000 1
AP1 var_22 C35 O36 C37 C38 -179.988 20.000 1
AP1 var_23 O36 C37 C38 O39 0.054 20.000 3
AP1 CONST_10 C41 C35 C24 C23 0.000 0.000 0
AP1 CONST_11 C35 C24 C23 C22 0.000 0.000 0
AP1 CONST_12 C26 C25 C22 C23 180.000 0.000 0
AP1 CONST_13 C25 C22 C23 C24 0.000 0.000 0
AP1 var_24 O43 C26 C27 C28 58.406 20.000 3
AP1 var_25 C26 C27 C28 C29 179.900 20.000 3
AP1 var_26 C27 C28 C29 C34 90.032 20.000 2
AP1 CONST_14 C28 C29 C30 C31 180.000 0.000 0
AP1 CONST_15 C28 C29 C34 C33 180.000 0.000 0
AP1 CONST_16 C29 C34 C33 C32 0.000 0.000 0
AP1 CONST_17 C34 C33 C32 C31 0.000 0.000 0
AP1 var_27 C33 C32 O50 C21 0.008 20.000 1
AP1 var_28 C32 O50 C21 H211 -179.976 20.000 1
AP1 CONST_18 C33 C32 C31 O49 180.000 0.000 0
AP1 CONST_19 C32 C31 C30 C29 0.000 0.000 0
AP1 var_29 C32 C31 O49 C42 179.979 20.000 1
AP1 var_30 C31 O49 C42 H421 179.932 20.000 1
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
AP1 chir_01 C2 C1 C3 N7 positiv
AP1 chir_02 C9 C8 C10 C46 positiv
AP1 chir_03 C26 C25 C27 O43 negativ
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
AP1 plan-1 C1 0.020
AP1 plan-1 C2 0.020
AP1 plan-1 O43 0.020
AP1 plan-1 O44 0.020
AP1 plan-2 C8 0.020
AP1 plan-2 C9 0.020
AP1 plan-2 N7 0.020
AP1 plan-2 O45 0.020
AP1 plan-3 C10 0.020
AP1 plan-3 C9 0.020
AP1 plan-3 C11 0.020
AP1 plan-3 C47 0.020
AP1 plan-3 C12 0.020
AP1 plan-3 C13 0.020
AP1 plan-3 C14 0.020
AP1 plan-3 H11 0.020
AP1 plan-3 O17 0.020
AP1 plan-3 O48 0.020
AP1 plan-3 O15 0.020
AP1 plan-3 H47 0.020
AP1 plan-4 C22 0.020
AP1 plan-4 C23 0.020
AP1 plan-4 C25 0.020
AP1 plan-4 H22 0.020
AP1 plan-4 C24 0.020
AP1 plan-4 C35 0.020
AP1 plan-4 C41 0.020
AP1 plan-4 H23 0.020
AP1 plan-4 H24 0.020
AP1 plan-4 C26 0.020
AP1 plan-4 O36 0.020
AP1 plan-4 H41 0.020
AP1 plan-5 C29 0.020
AP1 plan-5 C28 0.020
AP1 plan-5 C30 0.020
AP1 plan-5 C34 0.020
AP1 plan-5 C31 0.020
AP1 plan-5 C32 0.020
AP1 plan-5 C33 0.020
AP1 plan-5 H30 0.020
AP1 plan-5 O49 0.020
AP1 plan-5 O50 0.020
AP1 plan-5 H33 0.020
AP1 plan-5 H34 0.020
AP1 plan-6 C38 0.020
AP1 plan-6 C37 0.020
AP1 plan-6 O39 0.020
AP1 plan-6 O40 0.020
AP1 plan-7 N7 0.020
AP1 plan-7 C2 0.020
AP1 plan-7 C6 0.020
AP1 plan-7 C8 0.020
# ------------------------------------------------------
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