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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
NM1 NM1 '3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-' non-polymer 82 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NM1
#
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
NM1 O52 O O 0.000 0.000 0.000 0.000
NM1 C51 C C 0.000 -0.241 -0.408 1.118
NM1 N53 N NH1 0.000 0.650 -0.222 2.112
NM1 H53 H H 0.000 0.449 -0.561 3.042
NM1 C54 C CH3 0.000 1.911 0.474 1.843
NM1 H543 H H 0.000 2.459 -0.054 1.105
NM1 H542 H H 0.000 1.710 1.455 1.494
NM1 H541 H H 0.000 2.485 0.529 2.732
NM1 C11 C CR6 0.000 -1.514 -1.110 1.390
NM1 C10 C CR16 0.000 -2.442 -1.300 0.365
NM1 H10 H H 0.000 -2.234 -0.930 -0.631
NM1 C12 C CR16 0.000 -1.794 -1.582 2.674
NM1 H12 H H 0.000 -1.079 -1.435 3.474
NM1 C13 C CR16 0.000 -2.983 -2.236 2.920
NM1 H13 H H 0.000 -3.202 -2.601 3.916
NM1 C14 C CR16 0.000 -3.897 -2.426 1.898
NM1 H14 H H 0.000 -4.829 -2.940 2.097
NM1 C09 C CR6 0.000 -3.625 -1.962 0.624
NM1 C08 C CH2 0.000 -4.626 -2.173 -0.483
NM1 H081 H H 0.000 -4.972 -3.209 -0.467
NM1 H082 H H 0.000 -4.154 -1.963 -1.445
NM1 N01 N N 0.000 -5.764 -1.272 -0.288
NM1 C07 C CH1 0.000 -5.699 0.095 -0.754
NM1 H07 H H 0.000 -6.702 0.416 -1.070
NM1 C32 C CH2 0.000 -4.747 0.174 -1.949
NM1 H321 H H 0.000 -3.752 -0.156 -1.643
NM1 H322 H H 0.000 -4.694 1.206 -2.303
NM1 O33 O O2 0.000 -5.229 -0.667 -2.998
NM1 C34 C CR6 0.000 -4.347 -0.556 -4.027
NM1 C39 C CR16 0.000 -3.242 0.272 -3.907
NM1 H39 H H 0.000 -3.082 0.834 -2.996
NM1 C38 C CR16 0.000 -2.343 0.378 -4.952
NM1 H38 H H 0.000 -1.475 1.019 -4.856
NM1 C37 C CR16 0.000 -2.553 -0.332 -6.120
NM1 H37 H H 0.000 -1.850 -0.245 -6.939
NM1 C36 C CR16 0.000 -3.657 -1.154 -6.243
NM1 H36 H H 0.000 -3.819 -1.709 -7.159
NM1 C35 C CR16 0.000 -4.554 -1.268 -5.200
NM1 H35 H H 0.000 -5.419 -1.913 -5.296
NM1 C06 C CH1 0.000 -5.198 1.028 0.347
NM1 H06 H H 0.000 -4.805 1.943 -0.118
NM1 O31 O OH1 0.000 -4.136 0.380 1.047
NM1 HO1 H H 0.000 -3.811 0.961 1.748
NM1 C05 C CH1 0.000 -6.243 1.404 1.320
NM1 H05 H H 0.000 -5.841 2.178 1.988
NM1 O30 O OH1 0.000 -7.357 1.947 0.608
NM1 HO3 H H 0.000 -7.073 2.727 0.113
NM1 C04 C CH1 0.000 -6.734 0.232 2.168
NM1 H04 H H 0.000 -5.875 -0.394 2.448
NM1 N03 N N 0.000 -7.690 -0.573 1.443
NM1 C23 C CH2 0.000 -9.125 -0.299 1.562
NM1 H231 H H 0.000 -9.354 0.000 2.587
NM1 H232 H H 0.000 -9.689 -1.201 1.313
NM1 C24 C CR6 0.000 -9.504 0.810 0.616
NM1 C29 C CR16 0.000 -9.764 2.077 1.106
NM1 H29 H H 0.000 -9.699 2.270 2.169
NM1 C28 C CR16 0.000 -10.109 3.096 0.238
NM1 H28 H H 0.000 -10.307 4.089 0.621
NM1 C27 C CR16 0.000 -10.199 2.848 -1.119
NM1 H27 H H 0.000 -10.470 3.646 -1.799
NM1 C26 C CR16 0.000 -9.944 1.580 -1.608
NM1 H26 H H 0.000 -10.016 1.385 -2.671
NM1 C25 C CR16 0.000 -9.596 0.563 -0.740
NM1 H25 H H 0.000 -9.395 -0.430 -1.124
NM1 S02 S ST 0.000 -7.151 -1.819 0.464
NM1 O40 O OS 0.000 -6.727 -2.849 1.346
NM1 O15 O OS 0.000 -8.127 -1.959 -0.558
NM1 C41 C CH2 0.000 -7.394 0.774 3.437
NM1 H411 H H 0.000 -8.239 1.409 3.164
NM1 H412 H H 0.000 -6.667 1.360 4.003
NM1 O16 O O2 0.000 -7.855 -0.316 4.237
NM1 C17 C CR6 0.000 -8.429 0.224 5.344
NM1 C22 C CR16 0.000 -8.467 1.601 5.506
NM1 H22 H H 0.000 -8.034 2.247 4.752
NM1 C21 C CR16 0.000 -9.056 2.147 6.629
NM1 H21 H H 0.000 -9.093 3.223 6.752
NM1 C20 C CR16 0.000 -9.598 1.322 7.597
NM1 H20 H H 0.000 -10.057 1.752 8.479
NM1 C19 C CR16 0.000 -9.557 -0.050 7.441
NM1 H19 H H 0.000 -9.982 -0.694 8.201
NM1 C18 C CR16 0.000 -8.974 -0.601 6.317
NM1 H18 H H 0.000 -8.942 -1.677 6.195
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
NM1 O52 n/a C51 START
NM1 C51 O52 C11 .
NM1 N53 C51 C54 .
NM1 H53 N53 . .
NM1 C54 N53 H541 .
NM1 H543 C54 . .
NM1 H542 C54 . .
NM1 H541 C54 . .
NM1 C11 C51 C12 .
NM1 C10 C11 H10 .
NM1 H10 C10 . .
NM1 C12 C11 C13 .
NM1 H12 C12 . .
NM1 C13 C12 C14 .
NM1 H13 C13 . .
NM1 C14 C13 C09 .
NM1 H14 C14 . .
NM1 C09 C14 C08 .
NM1 C08 C09 N01 .
NM1 H081 C08 . .
NM1 H082 C08 . .
NM1 N01 C08 C07 .
NM1 C07 N01 C06 .
NM1 H07 C07 . .
NM1 C32 C07 O33 .
NM1 H321 C32 . .
NM1 H322 C32 . .
NM1 O33 C32 C34 .
NM1 C34 O33 C39 .
NM1 C39 C34 C38 .
NM1 H39 C39 . .
NM1 C38 C39 C37 .
NM1 H38 C38 . .
NM1 C37 C38 C36 .
NM1 H37 C37 . .
NM1 C36 C37 C35 .
NM1 H36 C36 . .
NM1 C35 C36 H35 .
NM1 H35 C35 . .
NM1 C06 C07 C05 .
NM1 H06 C06 . .
NM1 O31 C06 HO1 .
NM1 HO1 O31 . .
NM1 C05 C06 C04 .
NM1 H05 C05 . .
NM1 O30 C05 HO3 .
NM1 HO3 O30 . .
NM1 C04 C05 C41 .
NM1 H04 C04 . .
NM1 N03 C04 S02 .
NM1 C23 N03 C24 .
NM1 H231 C23 . .
NM1 H232 C23 . .
NM1 C24 C23 C29 .
NM1 C29 C24 C28 .
NM1 H29 C29 . .
NM1 C28 C29 C27 .
NM1 H28 C28 . .
NM1 C27 C28 C26 .
NM1 H27 C27 . .
NM1 C26 C27 C25 .
NM1 H26 C26 . .
NM1 C25 C26 H25 .
NM1 H25 C25 . .
NM1 S02 N03 O15 .
NM1 O40 S02 . .
NM1 O15 S02 . .
NM1 C41 C04 O16 .
NM1 H411 C41 . .
NM1 H412 C41 . .
NM1 O16 C41 C17 .
NM1 C17 O16 C22 .
NM1 C22 C17 C21 .
NM1 H22 C22 . .
NM1 C21 C22 C20 .
NM1 H21 C21 . .
NM1 C20 C21 C19 .
NM1 H20 C20 . .
NM1 C19 C20 C18 .
NM1 H19 C19 . .
NM1 C18 C19 H18 .
NM1 H18 C18 . END
NM1 N01 S02 . ADD
NM1 C09 C10 . ADD
NM1 C17 C18 . ADD
NM1 C24 C25 . ADD
NM1 C34 C35 . 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
NM1 N01 S02 single 1.520 0.020
NM1 C07 N01 single 1.455 0.020
NM1 N01 C08 single 1.455 0.020
NM1 S02 N03 single 1.520 0.020
NM1 O15 S02 double 1.436 0.020
NM1 O40 S02 double 1.436 0.020
NM1 N03 C04 single 1.455 0.020
NM1 C23 N03 single 1.455 0.020
NM1 C04 C05 single 1.524 0.020
NM1 C41 C04 single 1.524 0.020
NM1 H04 C04 single 1.099 0.020
NM1 C05 C06 single 1.524 0.020
NM1 O30 C05 single 1.432 0.020
NM1 H05 C05 single 1.099 0.020
NM1 C06 C07 single 1.524 0.020
NM1 O31 C06 single 1.432 0.020
NM1 H06 C06 single 1.099 0.020
NM1 C32 C07 single 1.524 0.020
NM1 H07 C07 single 1.099 0.020
NM1 C08 C09 single 1.511 0.020
NM1 H081 C08 single 1.092 0.020
NM1 H082 C08 single 1.092 0.020
NM1 C09 C10 double 1.390 0.020
NM1 C09 C14 single 1.390 0.020
NM1 C10 C11 single 1.390 0.020
NM1 H10 C10 single 1.083 0.020
NM1 C12 C11 double 1.390 0.020
NM1 C11 C51 single 1.500 0.020
NM1 C13 C12 single 1.390 0.020
NM1 H12 C12 single 1.083 0.020
NM1 C14 C13 double 1.390 0.020
NM1 H13 C13 single 1.083 0.020
NM1 H14 C14 single 1.083 0.020
NM1 C17 O16 single 1.370 0.020
NM1 O16 C41 single 1.426 0.020
NM1 C17 C18 double 1.390 0.020
NM1 C22 C17 single 1.390 0.020
NM1 C18 C19 single 1.390 0.020
NM1 H18 C18 single 1.083 0.020
NM1 C19 C20 double 1.390 0.020
NM1 H19 C19 single 1.083 0.020
NM1 C20 C21 single 1.390 0.020
NM1 H20 C20 single 1.083 0.020
NM1 C21 C22 double 1.390 0.020
NM1 H21 C21 single 1.083 0.020
NM1 H22 C22 single 1.083 0.020
NM1 C24 C23 single 1.511 0.020
NM1 H231 C23 single 1.092 0.020
NM1 H232 C23 single 1.092 0.020
NM1 C24 C25 double 1.390 0.020
NM1 C29 C24 single 1.390 0.020
NM1 C25 C26 single 1.390 0.020
NM1 H25 C25 single 1.083 0.020
NM1 C26 C27 double 1.390 0.020
NM1 H26 C26 single 1.083 0.020
NM1 C27 C28 single 1.390 0.020
NM1 H27 C27 single 1.083 0.020
NM1 C28 C29 double 1.390 0.020
NM1 H28 C28 single 1.083 0.020
NM1 H29 C29 single 1.083 0.020
NM1 HO3 O30 single 0.967 0.020
NM1 HO1 O31 single 0.967 0.020
NM1 O33 C32 single 1.426 0.020
NM1 H321 C32 single 1.092 0.020
NM1 H322 C32 single 1.092 0.020
NM1 C34 O33 single 1.370 0.020
NM1 C34 C35 double 1.390 0.020
NM1 C39 C34 single 1.390 0.020
NM1 C35 C36 single 1.390 0.020
NM1 H35 C35 single 1.083 0.020
NM1 C36 C37 double 1.390 0.020
NM1 H36 C36 single 1.083 0.020
NM1 C37 C38 single 1.390 0.020
NM1 H37 C37 single 1.083 0.020
NM1 C38 C39 double 1.390 0.020
NM1 H38 C38 single 1.083 0.020
NM1 H39 C39 single 1.083 0.020
NM1 H411 C41 single 1.092 0.020
NM1 H412 C41 single 1.092 0.020
NM1 C51 O52 double 1.220 0.020
NM1 N53 C51 single 1.330 0.020
NM1 C54 N53 single 1.450 0.020
NM1 H53 N53 single 1.010 0.020
NM1 H541 C54 single 1.059 0.020
NM1 H542 C54 single 1.059 0.020
NM1 H543 C54 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
NM1 O52 C51 N53 123.000 3.000
NM1 O52 C51 C11 120.500 3.000
NM1 N53 C51 C11 120.000 3.000
NM1 C51 N53 H53 120.000 3.000
NM1 C51 N53 C54 121.500 3.000
NM1 H53 N53 C54 118.500 3.000
NM1 N53 C54 H543 109.470 3.000
NM1 N53 C54 H542 109.470 3.000
NM1 N53 C54 H541 109.470 3.000
NM1 H543 C54 H542 109.470 3.000
NM1 H543 C54 H541 109.470 3.000
NM1 H542 C54 H541 109.470 3.000
NM1 C51 C11 C10 120.000 3.000
NM1 C51 C11 C12 120.000 3.000
NM1 C10 C11 C12 120.000 3.000
NM1 C11 C10 H10 120.000 3.000
NM1 C11 C10 C09 120.000 3.000
NM1 H10 C10 C09 120.000 3.000
NM1 C11 C12 H12 120.000 3.000
NM1 C11 C12 C13 120.000 3.000
NM1 H12 C12 C13 120.000 3.000
NM1 C12 C13 H13 120.000 3.000
NM1 C12 C13 C14 120.000 3.000
NM1 H13 C13 C14 120.000 3.000
NM1 C13 C14 H14 120.000 3.000
NM1 C13 C14 C09 120.000 3.000
NM1 H14 C14 C09 120.000 3.000
NM1 C14 C09 C08 120.000 3.000
NM1 C14 C09 C10 120.000 3.000
NM1 C08 C09 C10 120.000 3.000
NM1 C09 C08 H081 109.470 3.000
NM1 C09 C08 H082 109.470 3.000
NM1 C09 C08 N01 109.470 3.000
NM1 H081 C08 H082 107.900 3.000
NM1 H081 C08 N01 109.470 3.000
NM1 H082 C08 N01 109.470 3.000
NM1 C08 N01 C07 112.000 3.000
NM1 C08 N01 S02 120.000 3.000
NM1 C07 N01 S02 120.000 3.000
NM1 N01 C07 H07 109.470 3.000
NM1 N01 C07 C32 105.000 3.000
NM1 N01 C07 C06 105.000 3.000
NM1 H07 C07 C32 108.340 3.000
NM1 H07 C07 C06 108.340 3.000
NM1 C32 C07 C06 111.000 3.000
NM1 C07 C32 H321 109.470 3.000
NM1 C07 C32 H322 109.470 3.000
NM1 C07 C32 O33 109.470 3.000
NM1 H321 C32 H322 107.900 3.000
NM1 H321 C32 O33 109.470 3.000
NM1 H322 C32 O33 109.470 3.000
NM1 C32 O33 C34 120.000 3.000
NM1 O33 C34 C39 120.000 3.000
NM1 O33 C34 C35 120.000 3.000
NM1 C39 C34 C35 120.000 3.000
NM1 C34 C39 H39 120.000 3.000
NM1 C34 C39 C38 120.000 3.000
NM1 H39 C39 C38 120.000 3.000
NM1 C39 C38 H38 120.000 3.000
NM1 C39 C38 C37 120.000 3.000
NM1 H38 C38 C37 120.000 3.000
NM1 C38 C37 H37 120.000 3.000
NM1 C38 C37 C36 120.000 3.000
NM1 H37 C37 C36 120.000 3.000
NM1 C37 C36 H36 120.000 3.000
NM1 C37 C36 C35 120.000 3.000
NM1 H36 C36 C35 120.000 3.000
NM1 C36 C35 H35 120.000 3.000
NM1 C36 C35 C34 120.000 3.000
NM1 H35 C35 C34 120.000 3.000
NM1 C07 C06 H06 108.340 3.000
NM1 C07 C06 O31 109.470 3.000
NM1 C07 C06 C05 111.000 3.000
NM1 H06 C06 O31 109.470 3.000
NM1 H06 C06 C05 108.340 3.000
NM1 O31 C06 C05 109.470 3.000
NM1 C06 O31 HO1 109.470 3.000
NM1 C06 C05 H05 108.340 3.000
NM1 C06 C05 O30 109.470 3.000
NM1 C06 C05 C04 111.000 3.000
NM1 H05 C05 O30 109.470 3.000
NM1 H05 C05 C04 108.340 3.000
NM1 O30 C05 C04 109.470 3.000
NM1 C05 O30 HO3 109.470 3.000
NM1 C05 C04 H04 108.340 3.000
NM1 C05 C04 N03 105.000 3.000
NM1 C05 C04 C41 111.000 3.000
NM1 H04 C04 N03 109.470 3.000
NM1 H04 C04 C41 108.340 3.000
NM1 N03 C04 C41 105.000 3.000
NM1 C04 N03 C23 112.000 3.000
NM1 C04 N03 S02 120.000 3.000
NM1 C23 N03 S02 120.000 3.000
NM1 N03 C23 H231 109.470 3.000
NM1 N03 C23 H232 109.470 3.000
NM1 N03 C23 C24 109.470 3.000
NM1 H231 C23 H232 107.900 3.000
NM1 H231 C23 C24 109.470 3.000
NM1 H232 C23 C24 109.470 3.000
NM1 C23 C24 C29 120.000 3.000
NM1 C23 C24 C25 120.000 3.000
NM1 C29 C24 C25 120.000 3.000
NM1 C24 C29 H29 120.000 3.000
NM1 C24 C29 C28 120.000 3.000
NM1 H29 C29 C28 120.000 3.000
NM1 C29 C28 H28 120.000 3.000
NM1 C29 C28 C27 120.000 3.000
NM1 H28 C28 C27 120.000 3.000
NM1 C28 C27 H27 120.000 3.000
NM1 C28 C27 C26 120.000 3.000
NM1 H27 C27 C26 120.000 3.000
NM1 C27 C26 H26 120.000 3.000
NM1 C27 C26 C25 120.000 3.000
NM1 H26 C26 C25 120.000 3.000
NM1 C26 C25 H25 120.000 3.000
NM1 C26 C25 C24 120.000 3.000
NM1 H25 C25 C24 120.000 3.000
NM1 N03 S02 O40 109.500 3.000
NM1 N03 S02 O15 109.500 3.000
NM1 N03 S02 N01 109.500 3.000
NM1 O40 S02 O15 109.500 3.000
NM1 O40 S02 N01 109.500 3.000
NM1 O15 S02 N01 109.500 3.000
NM1 C04 C41 H411 109.470 3.000
NM1 C04 C41 H412 109.470 3.000
NM1 C04 C41 O16 109.470 3.000
NM1 H411 C41 H412 107.900 3.000
NM1 H411 C41 O16 109.470 3.000
NM1 H412 C41 O16 109.470 3.000
NM1 C41 O16 C17 120.000 3.000
NM1 O16 C17 C22 120.000 3.000
NM1 O16 C17 C18 120.000 3.000
NM1 C22 C17 C18 120.000 3.000
NM1 C17 C22 H22 120.000 3.000
NM1 C17 C22 C21 120.000 3.000
NM1 H22 C22 C21 120.000 3.000
NM1 C22 C21 H21 120.000 3.000
NM1 C22 C21 C20 120.000 3.000
NM1 H21 C21 C20 120.000 3.000
NM1 C21 C20 H20 120.000 3.000
NM1 C21 C20 C19 120.000 3.000
NM1 H20 C20 C19 120.000 3.000
NM1 C20 C19 H19 120.000 3.000
NM1 C20 C19 C18 120.000 3.000
NM1 H19 C19 C18 120.000 3.000
NM1 C19 C18 H18 120.000 3.000
NM1 C19 C18 C17 120.000 3.000
NM1 H18 C18 C17 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
NM1 CONST_1 O52 C51 N53 C54 0.000 0.000 0
NM1 var_1 C51 N53 C54 H541 -179.976 20.000 1
NM1 var_2 O52 C51 C11 C12 179.936 20.000 1
NM1 CONST_2 C51 C11 C10 C09 180.000 0.000 0
NM1 CONST_3 C51 C11 C12 C13 180.000 0.000 0
NM1 CONST_4 C11 C12 C13 C14 0.000 0.000 0
NM1 CONST_5 C12 C13 C14 C09 0.000 0.000 0
NM1 CONST_6 C13 C14 C09 C08 180.000 0.000 0
NM1 CONST_7 C14 C09 C10 C11 0.000 0.000 0
NM1 var_3 C14 C09 C08 N01 73.319 20.000 2
NM1 var_4 C09 C08 N01 C07 83.397 20.000 1
NM1 var_5 C08 N01 S02 N03 140.780 20.000 1
NM1 var_6 C08 N01 C07 C06 -92.453 20.000 3
NM1 var_7 N01 C07 C32 O33 60.001 20.000 3
NM1 var_8 C07 C32 O33 C34 179.983 20.000 1
NM1 var_9 C32 O33 C34 C39 -0.169 20.000 1
NM1 CONST_8 O33 C34 C35 C36 180.000 0.000 0
NM1 CONST_9 O33 C34 C39 C38 180.000 0.000 0
NM1 CONST_10 C34 C39 C38 C37 0.000 0.000 0
NM1 CONST_11 C39 C38 C37 C36 0.000 0.000 0
NM1 CONST_12 C38 C37 C36 C35 0.000 0.000 0
NM1 CONST_13 C37 C36 C35 C34 0.000 0.000 0
NM1 var_10 N01 C07 C06 C05 -80.153 20.000 3
NM1 var_11 C07 C06 O31 HO1 -179.973 20.000 1
NM1 var_12 C07 C06 C05 C04 66.772 20.000 3
NM1 var_13 C06 C05 O30 HO3 -59.979 20.000 1
NM1 var_14 C06 C05 C04 C41 159.485 20.000 3
NM1 var_15 C05 C04 N03 S02 87.453 20.000 3
NM1 var_16 C04 N03 C23 C24 83.222 20.000 1
NM1 var_17 N03 C23 C24 C29 -105.498 20.000 2
NM1 CONST_14 C23 C24 C25 C26 180.000 0.000 0
NM1 CONST_15 C23 C24 C29 C28 180.000 0.000 0
NM1 CONST_16 C24 C29 C28 C27 0.000 0.000 0
NM1 CONST_17 C29 C28 C27 C26 0.000 0.000 0
NM1 CONST_18 C28 C27 C26 C25 0.000 0.000 0
NM1 CONST_19 C27 C26 C25 C24 0.000 0.000 0
NM1 var_18 C04 N03 S02 O15 -151.648 20.000 1
NM1 var_19 C05 C04 C41 O16 -179.947 20.000 3
NM1 var_20 C04 C41 O16 C17 179.987 20.000 1
NM1 var_21 C41 O16 C17 C22 -0.214 20.000 1
NM1 CONST_20 O16 C17 C18 C19 180.000 0.000 0
NM1 CONST_21 O16 C17 C22 C21 180.000 0.000 0
NM1 CONST_22 C17 C22 C21 C20 0.000 0.000 0
NM1 CONST_23 C22 C21 C20 C19 0.000 0.000 0
NM1 CONST_24 C21 C20 C19 C18 0.000 0.000 0
NM1 CONST_25 C20 C19 C18 C17 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
NM1 chir_01 S02 N01 N03 O15 negativ
NM1 chir_02 C04 N03 C05 C41 negativ
NM1 chir_03 C05 C04 C06 O30 negativ
NM1 chir_04 C06 C05 C07 O31 positiv
NM1 chir_05 C07 N01 C06 C32 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
NM1 plan-1 N01 0.020
NM1 plan-1 S02 0.020
NM1 plan-1 C07 0.020
NM1 plan-1 C08 0.020
NM1 plan-2 N03 0.020
NM1 plan-2 S02 0.020
NM1 plan-2 C04 0.020
NM1 plan-2 C23 0.020
NM1 plan-3 C09 0.020
NM1 plan-3 C08 0.020
NM1 plan-3 C10 0.020
NM1 plan-3 C14 0.020
NM1 plan-3 C11 0.020
NM1 plan-3 C12 0.020
NM1 plan-3 C13 0.020
NM1 plan-3 H10 0.020
NM1 plan-3 C51 0.020
NM1 plan-3 H12 0.020
NM1 plan-3 H13 0.020
NM1 plan-3 H14 0.020
NM1 plan-4 C17 0.020
NM1 plan-4 O16 0.020
NM1 plan-4 C18 0.020
NM1 plan-4 C22 0.020
NM1 plan-4 C19 0.020
NM1 plan-4 C20 0.020
NM1 plan-4 C21 0.020
NM1 plan-4 H18 0.020
NM1 plan-4 H19 0.020
NM1 plan-4 H20 0.020
NM1 plan-4 H21 0.020
NM1 plan-4 H22 0.020
NM1 plan-5 C24 0.020
NM1 plan-5 C23 0.020
NM1 plan-5 C25 0.020
NM1 plan-5 C29 0.020
NM1 plan-5 C26 0.020
NM1 plan-5 C27 0.020
NM1 plan-5 C28 0.020
NM1 plan-5 H25 0.020
NM1 plan-5 H26 0.020
NM1 plan-5 H27 0.020
NM1 plan-5 H28 0.020
NM1 plan-5 H29 0.020
NM1 plan-6 C34 0.020
NM1 plan-6 O33 0.020
NM1 plan-6 C35 0.020
NM1 plan-6 C39 0.020
NM1 plan-6 C36 0.020
NM1 plan-6 C37 0.020
NM1 plan-6 C38 0.020
NM1 plan-6 H35 0.020
NM1 plan-6 H36 0.020
NM1 plan-6 H37 0.020
NM1 plan-6 H38 0.020
NM1 plan-6 H39 0.020
NM1 plan-7 C51 0.020
NM1 plan-7 C11 0.020
NM1 plan-7 O52 0.020
NM1 plan-7 N53 0.020
NM1 plan-7 H53 0.020
NM1 plan-8 N53 0.020
NM1 plan-8 C51 0.020
NM1 plan-8 C54 0.020
NM1 plan-8 H53 0.020
# ------------------------------------------------------
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