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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
LP1 LP1 '"4-[2-(2-ACETYLAMINO-3-NAPHTALEN-1-Y' non-polymer 116 58 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LP1
#
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
LP1 O57 O O 0.000 0.000 0.000 0.000
LP1 C56 C C 0.000 -0.459 0.935 0.622
LP1 N58 N NH2 0.000 -0.336 0.979 1.963
LP1 HN2 H H 0.000 -0.718 1.758 2.487
LP1 HN1 H H 0.000 0.139 0.233 2.458
LP1 C44 C CH1 0.000 -1.167 2.049 -0.106
LP1 H44 H H 0.000 -1.639 1.651 -1.015
LP1 C45 C CH2 0.000 -0.156 3.131 -0.490
LP1 H451 H H 0.000 0.609 2.700 -1.139
LP1 H452 H H 0.000 0.314 3.526 0.413
LP1 C46 C CR6 0.000 -0.864 4.244 -1.217
LP1 C50 C CR66 0.000 -0.989 4.206 -2.616
LP1 C52 C CR16 0.000 -0.473 3.136 -3.365
LP1 H52 H H 0.000 0.037 2.319 -2.869
LP1 C54 C CR16 0.000 -0.618 3.130 -4.718
LP1 H54 H H 0.000 -0.217 2.305 -5.294
LP1 C55 C CR16 0.000 -1.276 4.169 -5.374
LP1 H55 H H 0.000 -1.377 4.140 -6.452
LP1 C53 C CR16 0.000 -1.792 5.219 -4.681
LP1 H53 H H 0.000 -2.300 6.019 -5.205
LP1 C51 C CR66 0.000 -1.661 5.260 -3.282
LP1 C49 C CR16 0.000 -2.182 6.328 -2.532
LP1 H49 H H 0.000 -2.696 7.142 -3.028
LP1 C48 C CR16 0.000 -2.038 6.333 -1.178
LP1 H48 H H 0.000 -2.440 7.157 -0.602
LP1 C47 C CR16 0.000 -1.380 5.295 -0.523
LP1 H47 H H 0.000 -1.278 5.325 0.555
LP1 N43 N NH1 0.000 -2.194 2.626 0.765
LP1 HN3 H H 0.000 -1.963 3.398 1.374
LP1 C41 C C 0.000 -3.445 2.128 0.754
LP1 O42 O O 0.000 -3.722 1.200 0.023
LP1 C38 C CH1 0.000 -4.502 2.721 1.649
LP1 H38 H H 0.000 -4.638 3.783 1.401
LP1 C39 C CH2 0.000 -4.065 2.590 3.110
LP1 H391 H H 0.000 -3.122 3.120 3.256
LP1 H392 H H 0.000 -3.929 1.534 3.355
LP1 C40 C CH3 0.000 -5.136 3.192 4.019
LP1 H403 H H 0.000 -5.270 4.217 3.783
LP1 H402 H H 0.000 -6.053 2.678 3.879
LP1 H401 H H 0.000 -4.836 3.103 5.032
LP1 N37 N NH1 0.000 -5.766 2.007 1.452
LP1 HN7 H H 0.000 -5.760 1.033 1.187
LP1 C35 C C 0.000 -6.937 2.653 1.625
LP1 O36 O O 0.000 -6.943 3.822 1.945
LP1 C33 C CH2 0.000 -8.238 1.919 1.422
LP1 H331 H H 0.000 -8.293 1.078 2.117
LP1 H332 H H 0.000 -8.290 1.547 0.397
LP1 C32 C CH1 0.000 -9.406 2.873 1.680
LP1 H32 H H 0.000 -9.350 3.719 0.981
LP1 O34 O OH1 0.000 -9.337 3.359 3.023
LP1 HOY H H 0.000 -9.387 2.615 3.637
LP1 C27 C CH1 0.000 -10.726 2.130 1.474
LP1 H27 H H 0.000 -10.779 1.757 0.442
LP1 C28 C CH2 0.000 -11.894 3.083 1.731
LP1 H281 H H 0.000 -11.781 3.972 1.107
LP1 H282 H H 0.000 -11.899 3.377 2.783
LP1 C29 C CH1 0.000 -13.211 2.382 1.390
LP1 H29 H H 0.000 -13.266 1.425 1.927
LP1 C31 C CH3 0.000 -13.274 2.126 -0.117
LP1 H313 H H 0.000 -12.412 1.591 -0.422
LP1 H312 H H 0.000 -14.139 1.558 -0.344
LP1 H311 H H 0.000 -13.316 3.051 -0.632
LP1 C30 C CH3 0.000 -14.385 3.270 1.806
LP1 H303 H H 0.000 -14.341 3.449 2.849
LP1 H302 H H 0.000 -14.332 4.193 1.288
LP1 H301 H H 0.000 -15.297 2.785 1.570
LP1 N26 N NH1 0.000 -10.801 1.002 2.406
LP1 HNQ H H 0.000 -10.479 1.110 3.357
LP1 C21 C C 0.000 -11.300 -0.181 1.995
LP1 O22 O O 0.000 -11.587 -0.344 0.828
LP1 C20 C CH1 0.000 -11.501 -1.299 2.985
LP1 H20 H H 0.000 -11.966 -0.902 3.897
LP1 C23 C CH1 0.000 -10.149 -1.922 3.332
LP1 H23 H H 0.000 -10.304 -2.803 3.970
LP1 C25 C CH3 0.000 -9.291 -0.897 4.077
LP1 H253 H H 0.000 -9.806 -0.566 4.942
LP1 H252 H H 0.000 -8.374 -1.343 4.363
LP1 H251 H H 0.000 -9.098 -0.070 3.444
LP1 C24 C CH3 0.000 -9.436 -2.343 2.044
LP1 H243 H H 0.000 -10.029 -3.052 1.527
LP1 H242 H H 0.000 -9.286 -1.494 1.429
LP1 H241 H H 0.000 -8.499 -2.775 2.283
LP1 N19 N NH1 0.000 -12.373 -2.319 2.397
LP1 HNJ H H 0.000 -12.376 -2.466 1.397
LP1 C17 C C 0.000 -13.172 -3.061 3.190
LP1 O18 O O 0.000 -13.170 -2.883 4.390
LP1 C5 C CH1 0.000 -14.069 -4.110 2.586
LP1 H5 H H 0.000 -13.604 -4.507 1.673
LP1 N4 N NH1 0.000 -14.264 -5.198 3.548
LP1 HN4 H H 0.000 -13.980 -6.138 3.312
LP1 C2 C C 0.000 -14.823 -4.944 4.748
LP1 O3 O O 0.000 -15.164 -3.814 5.031
LP1 C1 C CH3 0.000 -15.024 -6.062 5.737
LP1 H13A H H 0.000 -15.472 -5.680 6.618
LP1 H12 H H 0.000 -15.654 -6.802 5.313
LP1 H11 H H 0.000 -14.087 -6.495 5.978
LP1 C6 C CH2 0.000 -15.422 -3.488 2.240
LP1 H61 H H 0.000 -15.276 -2.676 1.524
LP1 H62 H H 0.000 -15.882 -3.093 3.148
LP1 C7 C CR6 0.000 -16.318 -4.537 1.635
LP1 C11 C CR66 0.000 -16.329 -4.742 0.245
LP1 C13 C CR16 0.000 -15.505 -3.991 -0.609
LP1 H13 H H 0.000 -14.847 -3.232 -0.203
LP1 C15 C CR16 0.000 -15.536 -4.221 -1.950
LP1 H15 H H 0.000 -14.903 -3.638 -2.607
LP1 C16 C CR16 0.000 -16.373 -5.196 -2.490
LP1 H16 H H 0.000 -16.380 -5.359 -3.561
LP1 C14 C CR16 0.000 -17.181 -5.947 -1.693
LP1 H14 H H 0.000 -17.825 -6.701 -2.128
LP1 C12 C CR66 0.000 -17.175 -5.738 -0.303
LP1 C10 C CR16 0.000 -17.995 -6.493 0.552
LP1 H10 H H 0.000 -18.651 -7.254 0.146
LP1 C9 C CR16 0.000 -17.962 -6.263 1.892
LP1 H9 H H 0.000 -18.594 -6.848 2.549
LP1 C8 C CR16 0.000 -17.127 -5.288 2.433
LP1 H8 H H 0.000 -17.120 -5.124 3.504
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
LP1 O57 n/a C56 START
LP1 C56 O57 C44 .
LP1 N58 C56 HN1 .
LP1 HN2 N58 . .
LP1 HN1 N58 . .
LP1 C44 C56 N43 .
LP1 H44 C44 . .
LP1 C45 C44 C46 .
LP1 H451 C45 . .
LP1 H452 C45 . .
LP1 C46 C45 C50 .
LP1 C50 C46 C52 .
LP1 C52 C50 C54 .
LP1 H52 C52 . .
LP1 C54 C52 C55 .
LP1 H54 C54 . .
LP1 C55 C54 C53 .
LP1 H55 C55 . .
LP1 C53 C55 C51 .
LP1 H53 C53 . .
LP1 C51 C53 C49 .
LP1 C49 C51 C48 .
LP1 H49 C49 . .
LP1 C48 C49 C47 .
LP1 H48 C48 . .
LP1 C47 C48 H47 .
LP1 H47 C47 . .
LP1 N43 C44 C41 .
LP1 HN3 N43 . .
LP1 C41 N43 C38 .
LP1 O42 C41 . .
LP1 C38 C41 N37 .
LP1 H38 C38 . .
LP1 C39 C38 C40 .
LP1 H391 C39 . .
LP1 H392 C39 . .
LP1 C40 C39 H401 .
LP1 H403 C40 . .
LP1 H402 C40 . .
LP1 H401 C40 . .
LP1 N37 C38 C35 .
LP1 HN7 N37 . .
LP1 C35 N37 C33 .
LP1 O36 C35 . .
LP1 C33 C35 C32 .
LP1 H331 C33 . .
LP1 H332 C33 . .
LP1 C32 C33 C27 .
LP1 H32 C32 . .
LP1 O34 C32 HOY .
LP1 HOY O34 . .
LP1 C27 C32 N26 .
LP1 H27 C27 . .
LP1 C28 C27 C29 .
LP1 H281 C28 . .
LP1 H282 C28 . .
LP1 C29 C28 C30 .
LP1 H29 C29 . .
LP1 C31 C29 H311 .
LP1 H313 C31 . .
LP1 H312 C31 . .
LP1 H311 C31 . .
LP1 C30 C29 H301 .
LP1 H303 C30 . .
LP1 H302 C30 . .
LP1 H301 C30 . .
LP1 N26 C27 C21 .
LP1 HNQ N26 . .
LP1 C21 N26 C20 .
LP1 O22 C21 . .
LP1 C20 C21 N19 .
LP1 H20 C20 . .
LP1 C23 C20 C24 .
LP1 H23 C23 . .
LP1 C25 C23 H251 .
LP1 H253 C25 . .
LP1 H252 C25 . .
LP1 H251 C25 . .
LP1 C24 C23 H241 .
LP1 H243 C24 . .
LP1 H242 C24 . .
LP1 H241 C24 . .
LP1 N19 C20 C17 .
LP1 HNJ N19 . .
LP1 C17 N19 C5 .
LP1 O18 C17 . .
LP1 C5 C17 C6 .
LP1 H5 C5 . .
LP1 N4 C5 C2 .
LP1 HN4 N4 . .
LP1 C2 N4 C1 .
LP1 O3 C2 . .
LP1 C1 C2 H11 .
LP1 H13A C1 . .
LP1 H12 C1 . .
LP1 H11 C1 . .
LP1 C6 C5 C7 .
LP1 H61 C6 . .
LP1 H62 C6 . .
LP1 C7 C6 C11 .
LP1 C11 C7 C13 .
LP1 C13 C11 C15 .
LP1 H13 C13 . .
LP1 C15 C13 C16 .
LP1 H15 C15 . .
LP1 C16 C15 C14 .
LP1 H16 C16 . .
LP1 C14 C16 C12 .
LP1 H14 C14 . .
LP1 C12 C14 C10 .
LP1 C10 C12 C9 .
LP1 H10 C10 . .
LP1 C9 C10 C8 .
LP1 H9 C9 . .
LP1 C8 C9 H8 .
LP1 H8 C8 . END
LP1 C7 C8 . ADD
LP1 C11 C12 . ADD
LP1 C46 C47 . ADD
LP1 C50 C51 . 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
LP1 C1 C2 single 1.500 0.020
LP1 H11 C1 single 1.059 0.020
LP1 H12 C1 single 1.059 0.020
LP1 H13A C1 single 1.059 0.020
LP1 O3 C2 double 1.220 0.020
LP1 C2 N4 single 1.330 0.020
LP1 C7 C8 double 1.390 0.020
LP1 C11 C7 single 1.490 0.020
LP1 C7 C6 single 1.511 0.020
LP1 C8 C9 single 1.390 0.020
LP1 H8 C8 single 1.083 0.020
LP1 C9 C10 double 1.390 0.020
LP1 H9 C9 single 1.083 0.020
LP1 C10 C12 single 1.390 0.020
LP1 H10 C10 single 1.083 0.020
LP1 C11 C12 double 1.490 0.020
LP1 C13 C11 single 1.390 0.020
LP1 C12 C14 single 1.390 0.020
LP1 C15 C13 double 1.390 0.020
LP1 H13 C13 single 1.083 0.020
LP1 C14 C16 double 1.390 0.020
LP1 H14 C14 single 1.083 0.020
LP1 C16 C15 single 1.390 0.020
LP1 H15 C15 single 1.083 0.020
LP1 H16 C16 single 1.083 0.020
LP1 C20 C21 single 1.500 0.020
LP1 N19 C20 single 1.450 0.020
LP1 C23 C20 single 1.524 0.020
LP1 H20 C20 single 1.099 0.020
LP1 C21 N26 single 1.330 0.020
LP1 O22 C21 double 1.220 0.020
LP1 C24 C23 single 1.524 0.020
LP1 H241 C24 single 1.059 0.020
LP1 H242 C24 single 1.059 0.020
LP1 H243 C24 single 1.059 0.020
LP1 N26 C27 single 1.450 0.020
LP1 HNQ N26 single 1.010 0.020
LP1 C27 C32 single 1.524 0.020
LP1 C28 C27 single 1.524 0.020
LP1 H27 C27 single 1.099 0.020
LP1 C30 C29 single 1.524 0.020
LP1 H301 C30 single 1.059 0.020
LP1 H302 C30 single 1.059 0.020
LP1 H303 C30 single 1.059 0.020
LP1 C31 C29 single 1.524 0.020
LP1 H311 C31 single 1.059 0.020
LP1 H312 C31 single 1.059 0.020
LP1 H313 C31 single 1.059 0.020
LP1 C32 C33 single 1.524 0.020
LP1 O34 C32 single 1.432 0.020
LP1 H32 C32 single 1.099 0.020
LP1 C33 C35 single 1.510 0.020
LP1 H331 C33 single 1.092 0.020
LP1 H332 C33 single 1.092 0.020
LP1 O36 C35 double 1.220 0.020
LP1 C35 N37 single 1.330 0.020
LP1 N4 C5 single 1.450 0.020
LP1 HN4 N4 single 1.010 0.020
LP1 C6 C5 single 1.524 0.020
LP1 C5 C17 single 1.500 0.020
LP1 H5 C5 single 1.099 0.020
LP1 H61 C6 single 1.092 0.020
LP1 H62 C6 single 1.092 0.020
LP1 O18 C17 double 1.220 0.020
LP1 C17 N19 single 1.330 0.020
LP1 HNJ N19 single 1.010 0.020
LP1 C25 C23 single 1.524 0.020
LP1 H23 C23 single 1.099 0.020
LP1 H251 C25 single 1.059 0.020
LP1 H252 C25 single 1.059 0.020
LP1 H253 C25 single 1.059 0.020
LP1 C29 C28 single 1.524 0.020
LP1 H281 C28 single 1.092 0.020
LP1 H282 C28 single 1.092 0.020
LP1 H29 C29 single 1.099 0.020
LP1 HOY O34 single 0.967 0.020
LP1 N37 C38 single 1.450 0.020
LP1 HN7 N37 single 1.010 0.020
LP1 C39 C38 single 1.524 0.020
LP1 C38 C41 single 1.500 0.020
LP1 H38 C38 single 1.099 0.020
LP1 C40 C39 single 1.513 0.020
LP1 H391 C39 single 1.092 0.020
LP1 H392 C39 single 1.092 0.020
LP1 H401 C40 single 1.059 0.020
LP1 H402 C40 single 1.059 0.020
LP1 H403 C40 single 1.059 0.020
LP1 O42 C41 double 1.220 0.020
LP1 C41 N43 single 1.330 0.020
LP1 N43 C44 single 1.450 0.020
LP1 HN3 N43 single 1.010 0.020
LP1 C45 C44 single 1.524 0.020
LP1 C44 C56 single 1.500 0.020
LP1 H44 C44 single 1.099 0.020
LP1 C46 C45 single 1.511 0.020
LP1 H451 C45 single 1.092 0.020
LP1 H452 C45 single 1.092 0.020
LP1 C46 C47 double 1.390 0.020
LP1 C50 C46 single 1.490 0.020
LP1 C47 C48 single 1.390 0.020
LP1 H47 C47 single 1.083 0.020
LP1 C48 C49 double 1.390 0.020
LP1 H48 C48 single 1.083 0.020
LP1 C49 C51 single 1.390 0.020
LP1 H49 C49 single 1.083 0.020
LP1 C50 C51 double 1.490 0.020
LP1 C52 C50 single 1.390 0.020
LP1 C51 C53 single 1.390 0.020
LP1 C54 C52 double 1.390 0.020
LP1 H52 C52 single 1.083 0.020
LP1 C53 C55 double 1.390 0.020
LP1 H53 C53 single 1.083 0.020
LP1 C55 C54 single 1.390 0.020
LP1 H54 C54 single 1.083 0.020
LP1 H55 C55 single 1.083 0.020
LP1 C56 O57 double 1.220 0.020
LP1 N58 C56 single 1.332 0.020
LP1 HN1 N58 single 1.010 0.020
LP1 HN2 N58 single 1.010 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
LP1 O57 C56 N58 123.000 3.000
LP1 O57 C56 C44 120.500 3.000
LP1 N58 C56 C44 120.000 3.000
LP1 C56 N58 HN2 120.000 3.000
LP1 C56 N58 HN1 120.000 3.000
LP1 HN2 N58 HN1 120.000 3.000
LP1 C56 C44 H44 108.810 3.000
LP1 C56 C44 C45 109.470 3.000
LP1 C56 C44 N43 111.600 3.000
LP1 H44 C44 C45 108.340 3.000
LP1 H44 C44 N43 108.550 3.000
LP1 C45 C44 N43 110.000 3.000
LP1 C44 C45 H451 109.470 3.000
LP1 C44 C45 H452 109.470 3.000
LP1 C44 C45 C46 109.470 3.000
LP1 H451 C45 H452 107.900 3.000
LP1 H451 C45 C46 109.470 3.000
LP1 H452 C45 C46 109.470 3.000
LP1 C45 C46 C50 120.000 3.000
LP1 C45 C46 C47 120.000 3.000
LP1 C50 C46 C47 120.000 3.000
LP1 C46 C50 C52 120.000 3.000
LP1 C46 C50 C51 120.000 3.000
LP1 C52 C50 C51 120.000 3.000
LP1 C50 C52 H52 120.000 3.000
LP1 C50 C52 C54 120.000 3.000
LP1 H52 C52 C54 120.000 3.000
LP1 C52 C54 H54 120.000 3.000
LP1 C52 C54 C55 120.000 3.000
LP1 H54 C54 C55 120.000 3.000
LP1 C54 C55 H55 120.000 3.000
LP1 C54 C55 C53 120.000 3.000
LP1 H55 C55 C53 120.000 3.000
LP1 C55 C53 H53 120.000 3.000
LP1 C55 C53 C51 120.000 3.000
LP1 H53 C53 C51 120.000 3.000
LP1 C53 C51 C49 120.000 3.000
LP1 C53 C51 C50 120.000 3.000
LP1 C49 C51 C50 120.000 3.000
LP1 C51 C49 H49 120.000 3.000
LP1 C51 C49 C48 120.000 3.000
LP1 H49 C49 C48 120.000 3.000
LP1 C49 C48 H48 120.000 3.000
LP1 C49 C48 C47 120.000 3.000
LP1 H48 C48 C47 120.000 3.000
LP1 C48 C47 H47 120.000 3.000
LP1 C48 C47 C46 120.000 3.000
LP1 H47 C47 C46 120.000 3.000
LP1 C44 N43 HN3 118.500 3.000
LP1 C44 N43 C41 121.500 3.000
LP1 HN3 N43 C41 120.000 3.000
LP1 N43 C41 O42 123.000 3.000
LP1 N43 C41 C38 116.500 3.000
LP1 O42 C41 C38 120.500 3.000
LP1 C41 C38 H38 108.810 3.000
LP1 C41 C38 C39 109.470 3.000
LP1 C41 C38 N37 111.600 3.000
LP1 H38 C38 C39 108.340 3.000
LP1 H38 C38 N37 108.550 3.000
LP1 C39 C38 N37 110.000 3.000
LP1 C38 C39 H391 109.470 3.000
LP1 C38 C39 H392 109.470 3.000
LP1 C38 C39 C40 111.000 3.000
LP1 H391 C39 H392 107.900 3.000
LP1 H391 C39 C40 109.470 3.000
LP1 H392 C39 C40 109.470 3.000
LP1 C39 C40 H403 109.470 3.000
LP1 C39 C40 H402 109.470 3.000
LP1 C39 C40 H401 109.470 3.000
LP1 H403 C40 H402 109.470 3.000
LP1 H403 C40 H401 109.470 3.000
LP1 H402 C40 H401 109.470 3.000
LP1 C38 N37 HN7 118.500 3.000
LP1 C38 N37 C35 121.500 3.000
LP1 HN7 N37 C35 120.000 3.000
LP1 N37 C35 O36 123.000 3.000
LP1 N37 C35 C33 116.500 3.000
LP1 O36 C35 C33 120.500 3.000
LP1 C35 C33 H331 109.470 3.000
LP1 C35 C33 H332 109.470 3.000
LP1 C35 C33 C32 109.470 3.000
LP1 H331 C33 H332 107.900 3.000
LP1 H331 C33 C32 109.470 3.000
LP1 H332 C33 C32 109.470 3.000
LP1 C33 C32 H32 108.340 3.000
LP1 C33 C32 O34 109.470 3.000
LP1 C33 C32 C27 111.000 3.000
LP1 H32 C32 O34 109.470 3.000
LP1 H32 C32 C27 108.340 3.000
LP1 O34 C32 C27 109.470 3.000
LP1 C32 O34 HOY 109.470 3.000
LP1 C32 C27 H27 108.340 3.000
LP1 C32 C27 C28 111.000 3.000
LP1 C32 C27 N26 110.000 3.000
LP1 H27 C27 C28 108.340 3.000
LP1 H27 C27 N26 108.550 3.000
LP1 C28 C27 N26 110.000 3.000
LP1 C27 C28 H281 109.470 3.000
LP1 C27 C28 H282 109.470 3.000
LP1 C27 C28 C29 111.000 3.000
LP1 H281 C28 H282 107.900 3.000
LP1 H281 C28 C29 109.470 3.000
LP1 H282 C28 C29 109.470 3.000
LP1 C28 C29 H29 108.340 3.000
LP1 C28 C29 C31 111.000 3.000
LP1 C28 C29 C30 111.000 3.000
LP1 H29 C29 C31 108.340 3.000
LP1 H29 C29 C30 108.340 3.000
LP1 C31 C29 C30 111.000 3.000
LP1 C29 C31 H313 109.470 3.000
LP1 C29 C31 H312 109.470 3.000
LP1 C29 C31 H311 109.470 3.000
LP1 H313 C31 H312 109.470 3.000
LP1 H313 C31 H311 109.470 3.000
LP1 H312 C31 H311 109.470 3.000
LP1 C29 C30 H303 109.470 3.000
LP1 C29 C30 H302 109.470 3.000
LP1 C29 C30 H301 109.470 3.000
LP1 H303 C30 H302 109.470 3.000
LP1 H303 C30 H301 109.470 3.000
LP1 H302 C30 H301 109.470 3.000
LP1 C27 N26 HNQ 118.500 3.000
LP1 C27 N26 C21 121.500 3.000
LP1 HNQ N26 C21 120.000 3.000
LP1 N26 C21 O22 123.000 3.000
LP1 N26 C21 C20 116.500 3.000
LP1 O22 C21 C20 120.500 3.000
LP1 C21 C20 H20 108.810 3.000
LP1 C21 C20 C23 109.470 3.000
LP1 C21 C20 N19 111.600 3.000
LP1 H20 C20 C23 108.340 3.000
LP1 H20 C20 N19 108.550 3.000
LP1 C23 C20 N19 110.000 3.000
LP1 C20 C23 H23 108.340 3.000
LP1 C20 C23 C25 111.000 3.000
LP1 C20 C23 C24 111.000 3.000
LP1 H23 C23 C25 108.340 3.000
LP1 H23 C23 C24 108.340 3.000
LP1 C25 C23 C24 111.000 3.000
LP1 C23 C25 H253 109.470 3.000
LP1 C23 C25 H252 109.470 3.000
LP1 C23 C25 H251 109.470 3.000
LP1 H253 C25 H252 109.470 3.000
LP1 H253 C25 H251 109.470 3.000
LP1 H252 C25 H251 109.470 3.000
LP1 C23 C24 H243 109.470 3.000
LP1 C23 C24 H242 109.470 3.000
LP1 C23 C24 H241 109.470 3.000
LP1 H243 C24 H242 109.470 3.000
LP1 H243 C24 H241 109.470 3.000
LP1 H242 C24 H241 109.470 3.000
LP1 C20 N19 HNJ 118.500 3.000
LP1 C20 N19 C17 121.500 3.000
LP1 HNJ N19 C17 120.000 3.000
LP1 N19 C17 O18 123.000 3.000
LP1 N19 C17 C5 116.500 3.000
LP1 O18 C17 C5 120.500 3.000
LP1 C17 C5 H5 108.810 3.000
LP1 C17 C5 N4 111.600 3.000
LP1 C17 C5 C6 109.470 3.000
LP1 H5 C5 N4 108.550 3.000
LP1 H5 C5 C6 108.340 3.000
LP1 N4 C5 C6 110.000 3.000
LP1 C5 N4 HN4 118.500 3.000
LP1 C5 N4 C2 121.500 3.000
LP1 HN4 N4 C2 120.000 3.000
LP1 N4 C2 O3 123.000 3.000
LP1 N4 C2 C1 116.500 3.000
LP1 O3 C2 C1 123.000 3.000
LP1 C2 C1 H13A 109.470 3.000
LP1 C2 C1 H12 109.470 3.000
LP1 C2 C1 H11 109.470 3.000
LP1 H13A C1 H12 109.470 3.000
LP1 H13A C1 H11 109.470 3.000
LP1 H12 C1 H11 109.470 3.000
LP1 C5 C6 H61 109.470 3.000
LP1 C5 C6 H62 109.470 3.000
LP1 C5 C6 C7 109.470 3.000
LP1 H61 C6 H62 107.900 3.000
LP1 H61 C6 C7 109.470 3.000
LP1 H62 C6 C7 109.470 3.000
LP1 C6 C7 C11 120.000 3.000
LP1 C6 C7 C8 120.000 3.000
LP1 C11 C7 C8 120.000 3.000
LP1 C7 C11 C13 120.000 3.000
LP1 C7 C11 C12 120.000 3.000
LP1 C13 C11 C12 120.000 3.000
LP1 C11 C13 H13 120.000 3.000
LP1 C11 C13 C15 120.000 3.000
LP1 H13 C13 C15 120.000 3.000
LP1 C13 C15 H15 120.000 3.000
LP1 C13 C15 C16 120.000 3.000
LP1 H15 C15 C16 120.000 3.000
LP1 C15 C16 H16 120.000 3.000
LP1 C15 C16 C14 120.000 3.000
LP1 H16 C16 C14 120.000 3.000
LP1 C16 C14 H14 120.000 3.000
LP1 C16 C14 C12 120.000 3.000
LP1 H14 C14 C12 120.000 3.000
LP1 C14 C12 C10 120.000 3.000
LP1 C14 C12 C11 120.000 3.000
LP1 C10 C12 C11 120.000 3.000
LP1 C12 C10 H10 120.000 3.000
LP1 C12 C10 C9 120.000 3.000
LP1 H10 C10 C9 120.000 3.000
LP1 C10 C9 H9 120.000 3.000
LP1 C10 C9 C8 120.000 3.000
LP1 H9 C9 C8 120.000 3.000
LP1 C9 C8 H8 120.000 3.000
LP1 C9 C8 C7 120.000 3.000
LP1 H8 C8 C7 120.000 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
LP1 CONST_1 O57 C56 N58 HN1 0.000 0.000 0
LP1 var_1 O57 C56 C44 N43 149.989 20.000 3
LP1 var_2 C56 C44 C45 C46 -179.981 20.000 3
LP1 var_3 C44 C45 C46 C50 -90.313 20.000 2
LP1 CONST_2 C45 C46 C47 C48 180.000 0.000 0
LP1 CONST_3 C45 C46 C50 C52 0.000 0.000 0
LP1 CONST_4 C46 C50 C51 C53 180.000 0.000 0
LP1 CONST_5 C46 C50 C52 C54 180.000 0.000 0
LP1 CONST_6 C50 C52 C54 C55 0.000 0.000 0
LP1 CONST_7 C52 C54 C55 C53 0.000 0.000 0
LP1 CONST_8 C54 C55 C53 C51 0.000 0.000 0
LP1 CONST_9 C55 C53 C51 C49 180.000 0.000 0
LP1 CONST_10 C53 C51 C49 C48 180.000 0.000 0
LP1 CONST_11 C51 C49 C48 C47 0.000 0.000 0
LP1 CONST_12 C49 C48 C47 C46 0.000 0.000 0
LP1 var_4 C56 C44 N43 C41 -89.978 20.000 3
LP1 CONST_13 C44 N43 C41 C38 180.000 0.000 0
LP1 var_5 N43 C41 C38 N37 -179.968 20.000 3
LP1 var_6 C41 C38 C39 C40 179.964 20.000 3
LP1 var_7 C38 C39 C40 H401 -179.994 20.000 3
LP1 var_8 C41 C38 N37 C35 -149.979 20.000 3
LP1 CONST_14 C38 N37 C35 C33 180.000 0.000 0
LP1 var_9 N37 C35 C33 C32 179.974 20.000 3
LP1 var_10 C35 C33 C32 C27 179.973 20.000 3
LP1 var_11 C33 C32 O34 HOY -60.011 20.000 1
LP1 var_12 C33 C32 C27 N26 59.989 20.000 3
LP1 var_13 C32 C27 C28 C29 174.367 20.000 3
LP1 var_14 C27 C28 C29 C30 173.154 20.000 3
LP1 var_15 C28 C29 C31 H311 -65.455 20.000 3
LP1 var_16 C28 C29 C30 H301 179.998 20.000 3
LP1 var_17 C32 C27 N26 C21 -139.497 20.000 3
LP1 CONST_15 C27 N26 C21 C20 180.000 0.000 0
LP1 var_18 N26 C21 C20 N19 164.584 20.000 3
LP1 var_19 C21 C20 C23 C24 -54.099 20.000 3
LP1 var_20 C20 C23 C25 H251 -62.966 20.000 3
LP1 var_21 C20 C23 C24 H241 -179.974 20.000 3
LP1 var_22 C21 C20 N19 C17 -150.025 20.000 3
LP1 CONST_16 C20 N19 C17 C5 180.000 0.000 0
LP1 var_23 N19 C17 C5 C6 -90.027 20.000 3
LP1 var_24 C17 C5 N4 C2 60.025 20.000 3
LP1 CONST_17 C5 N4 C2 C1 180.000 0.000 0
LP1 var_25 N4 C2 C1 H11 59.985 20.000 1
LP1 var_26 C17 C5 C6 C7 180.000 20.000 3
LP1 var_27 C5 C6 C7 C11 -90.198 20.000 2
LP1 CONST_18 C6 C7 C8 C9 180.000 0.000 0
LP1 CONST_19 C6 C7 C11 C13 0.000 0.000 0
LP1 CONST_20 C7 C11 C12 C14 180.000 0.000 0
LP1 CONST_21 C7 C11 C13 C15 180.000 0.000 0
LP1 CONST_22 C11 C13 C15 C16 0.000 0.000 0
LP1 CONST_23 C13 C15 C16 C14 0.000 0.000 0
LP1 CONST_24 C15 C16 C14 C12 0.000 0.000 0
LP1 CONST_25 C16 C14 C12 C10 180.000 0.000 0
LP1 CONST_26 C14 C12 C10 C9 180.000 0.000 0
LP1 CONST_27 C12 C10 C9 C8 0.000 0.000 0
LP1 CONST_28 C10 C9 C8 C7 0.000 0.000 0
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
LP1 chir_01 C20 C21 N19 C23 negativ
LP1 chir_02 C27 N26 C32 C28 positiv
LP1 chir_03 C32 C27 C33 O34 positiv
LP1 chir_04 C5 N4 C6 C17 negativ
LP1 chir_05 C23 C20 C24 C25 negativ
LP1 chir_06 C29 C30 C31 C28 negativ
LP1 chir_07 C38 N37 C39 C41 negativ
LP1 chir_08 C44 N43 C45 C56 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
LP1 plan-1 C2 0.020
LP1 plan-1 C1 0.020
LP1 plan-1 O3 0.020
LP1 plan-1 N4 0.020
LP1 plan-1 HN4 0.020
LP1 plan-2 C7 0.020
LP1 plan-2 C8 0.020
LP1 plan-2 C11 0.020
LP1 plan-2 C6 0.020
LP1 plan-2 C9 0.020
LP1 plan-2 C10 0.020
LP1 plan-2 H8 0.020
LP1 plan-2 H9 0.020
LP1 plan-2 C12 0.020
LP1 plan-2 H10 0.020
LP1 plan-2 C13 0.020
LP1 plan-2 C14 0.020
LP1 plan-2 C15 0.020
LP1 plan-2 C16 0.020
LP1 plan-2 H13 0.020
LP1 plan-2 H14 0.020
LP1 plan-2 H15 0.020
LP1 plan-2 H16 0.020
LP1 plan-3 C21 0.020
LP1 plan-3 C20 0.020
LP1 plan-3 N26 0.020
LP1 plan-3 O22 0.020
LP1 plan-3 HNQ 0.020
LP1 plan-4 N26 0.020
LP1 plan-4 C21 0.020
LP1 plan-4 C27 0.020
LP1 plan-4 HNQ 0.020
LP1 plan-5 C35 0.020
LP1 plan-5 C33 0.020
LP1 plan-5 O36 0.020
LP1 plan-5 N37 0.020
LP1 plan-5 HN7 0.020
LP1 plan-6 N4 0.020
LP1 plan-6 C2 0.020
LP1 plan-6 C5 0.020
LP1 plan-6 HN4 0.020
LP1 plan-7 C17 0.020
LP1 plan-7 C5 0.020
LP1 plan-7 O18 0.020
LP1 plan-7 N19 0.020
LP1 plan-7 HNJ 0.020
LP1 plan-8 N19 0.020
LP1 plan-8 C20 0.020
LP1 plan-8 C17 0.020
LP1 plan-8 HNJ 0.020
LP1 plan-9 N37 0.020
LP1 plan-9 C35 0.020
LP1 plan-9 C38 0.020
LP1 plan-9 HN7 0.020
LP1 plan-10 C41 0.020
LP1 plan-10 C38 0.020
LP1 plan-10 O42 0.020
LP1 plan-10 N43 0.020
LP1 plan-10 HN3 0.020
LP1 plan-11 N43 0.020
LP1 plan-11 C41 0.020
LP1 plan-11 C44 0.020
LP1 plan-11 HN3 0.020
LP1 plan-12 C46 0.020
LP1 plan-12 C45 0.020
LP1 plan-12 C47 0.020
LP1 plan-12 C50 0.020
LP1 plan-12 C48 0.020
LP1 plan-12 C49 0.020
LP1 plan-12 H47 0.020
LP1 plan-12 H48 0.020
LP1 plan-12 C51 0.020
LP1 plan-12 H49 0.020
LP1 plan-12 C52 0.020
LP1 plan-12 C53 0.020
LP1 plan-12 C54 0.020
LP1 plan-12 C55 0.020
LP1 plan-12 H52 0.020
LP1 plan-12 H53 0.020
LP1 plan-12 H54 0.020
LP1 plan-12 H55 0.020
LP1 plan-13 C56 0.020
LP1 plan-13 C44 0.020
LP1 plan-13 O57 0.020
LP1 plan-13 N58 0.020
LP1 plan-13 HN2 0.020
LP1 plan-13 HN1 0.020
LP1 plan-14 N58 0.020
LP1 plan-14 C56 0.020
LP1 plan-14 HN1 0.020
LP1 plan-14 HN2 0.020
# ------------------------------------------------------
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