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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
NBD NBD 'N6-BENZYL-NICOTINAMIDE-ADENINE-DINUC' non-polymer 83 51 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NBD
#
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
NBD O7N O O 0.000 0.000 0.000 0.000
NBD C7N C C 0.000 -0.300 -0.956 -0.687
NBD N7N N NH2 0.000 0.583 -1.958 -0.871
NBD H72N H H 0.000 0.338 -2.757 -1.443
NBD H71N H H 0.000 1.498 -1.918 -0.438
NBD C3N C CR6 0.000 -1.633 -1.022 -1.322
NBD C2N C CR16 0.000 -2.559 0.006 -1.135
NBD H2N H H 0.000 -2.301 0.855 -0.514
NBD C4N C CR16 0.000 -1.991 -2.117 -2.116
NBD H4N H H 0.000 -1.299 -2.934 -2.279
NBD C5N C CR16 0.000 -3.252 -2.130 -2.688
NBD H5N H H 0.000 -3.563 -2.962 -3.307
NBD C6N C CR16 0.000 -4.109 -1.069 -2.458
NBD H6N H H 0.000 -5.096 -1.075 -2.904
NBD N1N N NR6 1.000 -3.745 -0.048 -1.706
NBD C1D C CH1 0.000 -4.688 1.051 -1.492
NBD H1D H H 0.000 -4.416 1.619 -0.591
NBD O4D O O2 0.000 -6.035 0.544 -1.379
NBD C2D C CH1 0.000 -4.717 1.981 -2.725
NBD H2D H H 0.000 -4.395 1.437 -3.624
NBD O2D O OH1 0.000 -3.893 3.129 -2.514
NBD HO2N H H 0.000 -3.973 3.726 -3.271
NBD C3D C CH1 0.000 -6.202 2.396 -2.847
NBD H3D H H 0.000 -6.619 2.058 -3.806
NBD O3D O OH1 0.000 -6.341 3.811 -2.711
NBD HO3N H H 0.000 -5.905 4.249 -3.454
NBD C4D C CH1 0.000 -6.892 1.670 -1.671
NBD H4D H H 0.000 -6.961 2.334 -0.799
NBD C5D C CH2 0.000 -8.284 1.186 -2.084
NBD H51N H H 0.000 -8.192 0.471 -2.904
NBD H52N H H 0.000 -8.882 2.039 -2.411
NBD O5D O O2 0.000 -8.919 0.557 -0.969
NBD PN P P 0.000 -10.371 0.076 -1.471
NBD O13 O OP -0.500 -11.194 1.262 -1.813
NBD O14 O OP -0.500 -10.220 -0.783 -2.670
NBD O3 O O2 0.000 -11.095 -0.760 -0.301
NBD PA P P 0.000 -12.247 -1.640 -1.001
NBD O11 O OP -0.500 -12.914 -0.834 -2.052
NBD O12 O OP -0.500 -11.643 -2.848 -1.614
NBD O5B O O2 0.000 -13.330 -2.082 0.105
NBD C5B C CH2 0.000 -14.382 -2.755 -0.592
NBD H51A H H 0.000 -13.975 -3.626 -1.110
NBD H52A H H 0.000 -14.827 -2.074 -1.322
NBD C4B C CH1 0.000 -15.450 -3.204 0.406
NBD H4B H H 0.000 -14.988 -3.806 1.201
NBD C3B C CH1 0.000 -16.529 -4.032 -0.319
NBD H3B H H 0.000 -16.321 -4.073 -1.397
NBD O3B O OH1 0.000 -16.608 -5.351 0.226
NBD HO3A H H 0.000 -17.329 -5.832 -0.201
NBD C2B C CH1 0.000 -17.844 -3.254 -0.050
NBD H2B H H 0.000 -18.092 -2.598 -0.896
NBD O2B O OH1 0.000 -18.919 -4.152 0.230
NBD HO2A H H 0.000 -19.129 -4.659 -0.565
NBD C1B C CH1 0.000 -17.477 -2.421 1.205
NBD H1B H H 0.000 -17.569 -3.031 2.114
NBD O4B O O2 0.000 -16.099 -2.056 0.977
NBD N9A N NR5 0.000 -18.319 -1.226 1.300
NBD C4A C CR56 0.000 -19.534 -1.137 1.931
NBD C5A C CR56 0.000 -19.961 0.191 1.764
NBD N7A N NRD5 0.000 -19.006 0.830 1.046
NBD C8A C CR15 0.000 -18.042 0.000 0.772
NBD H8A H H 0.000 -17.151 0.246 0.208
NBD N3A N NRD6 0.000 -20.300 -1.980 2.616
NBD C2A C CR16 0.000 -21.449 -1.582 3.122
NBD H2A H H 0.000 -22.051 -2.296 3.671
NBD N1A N NRD6 0.000 -21.893 -0.346 2.986
NBD C6A C CR6 0.000 -21.193 0.568 2.323
NBD N6A N NH1 0.000 -21.668 1.861 2.186
NBD H6A H H 0.000 -21.127 2.546 1.679
NBD CB1 C CH2 0.000 -22.956 2.235 2.776
NBD HB11 H H 0.000 -22.920 2.080 3.856
NBD HB12 H H 0.000 -23.746 1.616 2.347
NBD CB2 C CR6 0.000 -23.239 3.686 2.485
NBD CB7 C CR16 0.000 -22.819 4.662 3.368
NBD HB7 H H 0.000 -22.289 4.384 4.270
NBD CB6 C CR16 0.000 -23.075 5.994 3.099
NBD HB6 H H 0.000 -22.740 6.760 3.788
NBD CB5 C CR16 0.000 -23.759 6.348 1.951
NBD HB5 H H 0.000 -23.962 7.391 1.741
NBD CB4 C CR16 0.000 -24.184 5.371 1.071
NBD HB4 H H 0.000 -24.721 5.648 0.172
NBD CB3 C CR16 0.000 -23.924 4.040 1.337
NBD HB3 H H 0.000 -24.257 3.274 0.647
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
NBD O7N n/a C7N START
NBD C7N O7N C3N .
NBD N7N C7N H71N .
NBD H72N N7N . .
NBD H71N N7N . .
NBD C3N C7N C4N .
NBD C2N C3N H2N .
NBD H2N C2N . .
NBD C4N C3N C5N .
NBD H4N C4N . .
NBD C5N C4N C6N .
NBD H5N C5N . .
NBD C6N C5N N1N .
NBD H6N C6N . .
NBD N1N C6N C1D .
NBD C1D N1N C2D .
NBD H1D C1D . .
NBD O4D C1D . .
NBD C2D C1D C3D .
NBD H2D C2D . .
NBD O2D C2D HO2N .
NBD HO2N O2D . .
NBD C3D C2D C4D .
NBD H3D C3D . .
NBD O3D C3D HO3N .
NBD HO3N O3D . .
NBD C4D C3D C5D .
NBD H4D C4D . .
NBD C5D C4D O5D .
NBD H51N C5D . .
NBD H52N C5D . .
NBD O5D C5D PN .
NBD PN O5D O3 .
NBD O13 PN . .
NBD O14 PN . .
NBD O3 PN PA .
NBD PA O3 O5B .
NBD O11 PA . .
NBD O12 PA . .
NBD O5B PA C5B .
NBD C5B O5B C4B .
NBD H51A C5B . .
NBD H52A C5B . .
NBD C4B C5B C3B .
NBD H4B C4B . .
NBD C3B C4B C2B .
NBD H3B C3B . .
NBD O3B C3B HO3A .
NBD HO3A O3B . .
NBD C2B C3B C1B .
NBD H2B C2B . .
NBD O2B C2B HO2A .
NBD HO2A O2B . .
NBD C1B C2B N9A .
NBD H1B C1B . .
NBD O4B C1B . .
NBD N9A C1B C4A .
NBD C4A N9A N3A .
NBD C5A C4A N7A .
NBD N7A C5A C8A .
NBD C8A N7A H8A .
NBD H8A C8A . .
NBD N3A C4A C2A .
NBD C2A N3A N1A .
NBD H2A C2A . .
NBD N1A C2A C6A .
NBD C6A N1A N6A .
NBD N6A C6A CB1 .
NBD H6A N6A . .
NBD CB1 N6A CB2 .
NBD HB11 CB1 . .
NBD HB12 CB1 . .
NBD CB2 CB1 CB7 .
NBD CB7 CB2 CB6 .
NBD HB7 CB7 . .
NBD CB6 CB7 CB5 .
NBD HB6 CB6 . .
NBD CB5 CB6 CB4 .
NBD HB5 CB5 . .
NBD CB4 CB5 CB3 .
NBD HB4 CB4 . .
NBD CB3 CB4 HB3 .
NBD HB3 CB3 . END
NBD C4B O4B . ADD
NBD N9A C8A . ADD
NBD C5A C6A . ADD
NBD C4D O4D . ADD
NBD N1N C2N . ADD
NBD CB2 CB3 . 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
NBD O11 PA deloc 1.510 0.020
NBD O12 PA deloc 1.510 0.020
NBD O5B PA single 1.610 0.020
NBD PA O3 single 1.610 0.020
NBD C5B O5B single 1.426 0.020
NBD C4B C5B single 1.524 0.020
NBD H51A C5B single 1.092 0.020
NBD H52A C5B single 1.092 0.020
NBD C4B O4B single 1.426 0.020
NBD C3B C4B single 1.524 0.020
NBD H4B C4B single 1.099 0.020
NBD O4B C1B single 1.426 0.020
NBD O3B C3B single 1.432 0.020
NBD C2B C3B single 1.524 0.020
NBD H3B C3B single 1.099 0.020
NBD HO3A O3B single 0.967 0.020
NBD O2B C2B single 1.432 0.020
NBD C1B C2B single 1.524 0.020
NBD H2B C2B single 1.099 0.020
NBD HO2A O2B single 0.967 0.020
NBD N9A C1B single 1.485 0.020
NBD H1B C1B single 1.099 0.020
NBD N9A C8A single 1.337 0.020
NBD C4A N9A single 1.337 0.020
NBD C8A N7A double 1.350 0.020
NBD H8A C8A single 1.083 0.020
NBD N7A C5A single 1.350 0.020
NBD C5A C6A single 1.490 0.020
NBD C5A C4A double 1.490 0.020
NBD N6A C6A single 1.350 0.020
NBD C6A N1A double 1.350 0.020
NBD CB1 N6A single 1.450 0.020
NBD H6A N6A single 1.010 0.020
NBD N1A C2A single 1.337 0.020
NBD C2A N3A double 1.337 0.020
NBD H2A C2A single 1.083 0.020
NBD N3A C4A single 1.355 0.020
NBD O3 PN single 1.610 0.020
NBD O13 PN deloc 1.510 0.020
NBD O14 PN deloc 1.510 0.020
NBD PN O5D single 1.610 0.020
NBD O5D C5D single 1.426 0.020
NBD C5D C4D single 1.524 0.020
NBD H51N C5D single 1.092 0.020
NBD H52N C5D single 1.092 0.020
NBD C4D O4D single 1.426 0.020
NBD C4D C3D single 1.524 0.020
NBD H4D C4D single 1.099 0.020
NBD O4D C1D single 1.426 0.020
NBD O3D C3D single 1.432 0.020
NBD C3D C2D single 1.524 0.020
NBD H3D C3D single 1.099 0.020
NBD HO3N O3D single 0.967 0.020
NBD O2D C2D single 1.432 0.020
NBD C2D C1D single 1.524 0.020
NBD H2D C2D single 1.099 0.020
NBD HO2N O2D single 0.967 0.020
NBD C1D N1N single 1.465 0.020
NBD H1D C1D single 1.099 0.020
NBD N1N C2N single 1.337 0.020
NBD N1N C6N double 1.337 0.020
NBD C2N C3N double 1.390 0.020
NBD H2N C2N single 1.083 0.020
NBD C3N C7N single 1.500 0.020
NBD C4N C3N single 1.390 0.020
NBD C7N O7N double 1.220 0.020
NBD N7N C7N single 1.332 0.020
NBD H71N N7N single 1.010 0.020
NBD H72N N7N single 1.010 0.020
NBD C5N C4N double 1.390 0.020
NBD H4N C4N single 1.083 0.020
NBD C6N C5N single 1.390 0.020
NBD H5N C5N single 1.083 0.020
NBD H6N C6N single 1.083 0.020
NBD CB2 CB1 single 1.511 0.020
NBD HB11 CB1 single 1.092 0.020
NBD HB12 CB1 single 1.092 0.020
NBD CB2 CB3 double 1.390 0.020
NBD CB7 CB2 single 1.390 0.020
NBD CB3 CB4 single 1.390 0.020
NBD HB3 CB3 single 1.083 0.020
NBD CB6 CB7 double 1.390 0.020
NBD HB7 CB7 single 1.083 0.020
NBD CB4 CB5 double 1.390 0.020
NBD HB4 CB4 single 1.083 0.020
NBD CB5 CB6 single 1.390 0.020
NBD HB6 CB6 single 1.083 0.020
NBD HB5 CB5 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
NBD O7N C7N N7N 123.000 3.000
NBD O7N C7N C3N 120.500 3.000
NBD N7N C7N C3N 120.000 3.000
NBD C7N N7N H72N 120.000 3.000
NBD C7N N7N H71N 120.000 3.000
NBD H72N N7N H71N 120.000 3.000
NBD C7N C3N C2N 120.000 3.000
NBD C7N C3N C4N 120.000 3.000
NBD C2N C3N C4N 120.000 3.000
NBD C3N C2N H2N 120.000 3.000
NBD C3N C2N N1N 120.000 3.000
NBD H2N C2N N1N 120.000 3.000
NBD C3N C4N H4N 120.000 3.000
NBD C3N C4N C5N 120.000 3.000
NBD H4N C4N C5N 120.000 3.000
NBD C4N C5N H5N 120.000 3.000
NBD C4N C5N C6N 120.000 3.000
NBD H5N C5N C6N 120.000 3.000
NBD C5N C6N H6N 120.000 3.000
NBD C5N C6N N1N 120.000 3.000
NBD H6N C6N N1N 120.000 3.000
NBD C6N N1N C1D 120.000 3.000
NBD C6N N1N C2N 120.000 3.000
NBD C1D N1N C2N 120.000 3.000
NBD N1N C1D H1D 109.470 3.000
NBD N1N C1D O4D 109.470 3.000
NBD N1N C1D C2D 109.470 3.000
NBD H1D C1D O4D 109.470 3.000
NBD H1D C1D C2D 108.340 3.000
NBD O4D C1D C2D 109.470 3.000
NBD C1D O4D C4D 111.800 3.000
NBD C1D C2D H2D 108.340 3.000
NBD C1D C2D O2D 109.470 3.000
NBD C1D C2D C3D 111.000 3.000
NBD H2D C2D O2D 109.470 3.000
NBD H2D C2D C3D 108.340 3.000
NBD O2D C2D C3D 109.470 3.000
NBD C2D O2D HO2N 109.470 3.000
NBD C2D C3D H3D 108.340 3.000
NBD C2D C3D O3D 109.470 3.000
NBD C2D C3D C4D 111.000 3.000
NBD H3D C3D O3D 109.470 3.000
NBD H3D C3D C4D 108.340 3.000
NBD O3D C3D C4D 109.470 3.000
NBD C3D O3D HO3N 109.470 3.000
NBD C3D C4D H4D 108.340 3.000
NBD C3D C4D C5D 111.000 3.000
NBD C3D C4D O4D 109.470 3.000
NBD H4D C4D C5D 108.340 3.000
NBD H4D C4D O4D 109.470 3.000
NBD C5D C4D O4D 109.470 3.000
NBD C4D C5D H51N 109.470 3.000
NBD C4D C5D H52N 109.470 3.000
NBD C4D C5D O5D 109.470 3.000
NBD H51N C5D H52N 107.900 3.000
NBD H51N C5D O5D 109.470 3.000
NBD H52N C5D O5D 109.470 3.000
NBD C5D O5D PN 120.500 3.000
NBD O5D PN O13 108.200 3.000
NBD O5D PN O14 108.200 3.000
NBD O5D PN O3 102.600 3.000
NBD O13 PN O14 119.900 3.000
NBD O13 PN O3 108.200 3.000
NBD O14 PN O3 108.200 3.000
NBD PN O3 PA 120.500 3.000
NBD O3 PA O11 108.200 3.000
NBD O3 PA O12 108.200 3.000
NBD O3 PA O5B 102.600 3.000
NBD O11 PA O12 119.900 3.000
NBD O11 PA O5B 108.200 3.000
NBD O12 PA O5B 108.200 3.000
NBD PA O5B C5B 120.500 3.000
NBD O5B C5B H51A 109.470 3.000
NBD O5B C5B H52A 109.470 3.000
NBD O5B C5B C4B 109.470 3.000
NBD H51A C5B H52A 107.900 3.000
NBD H51A C5B C4B 109.470 3.000
NBD H52A C5B C4B 109.470 3.000
NBD C5B C4B H4B 108.340 3.000
NBD C5B C4B C3B 111.000 3.000
NBD C5B C4B O4B 109.470 3.000
NBD H4B C4B C3B 108.340 3.000
NBD H4B C4B O4B 109.470 3.000
NBD C3B C4B O4B 109.470 3.000
NBD C4B C3B H3B 108.340 3.000
NBD C4B C3B O3B 109.470 3.000
NBD C4B C3B C2B 111.000 3.000
NBD H3B C3B O3B 109.470 3.000
NBD H3B C3B C2B 108.340 3.000
NBD O3B C3B C2B 109.470 3.000
NBD C3B O3B HO3A 109.470 3.000
NBD C3B C2B H2B 108.340 3.000
NBD C3B C2B O2B 109.470 3.000
NBD C3B C2B C1B 111.000 3.000
NBD H2B C2B O2B 109.470 3.000
NBD H2B C2B C1B 108.340 3.000
NBD O2B C2B C1B 109.470 3.000
NBD C2B O2B HO2A 109.470 3.000
NBD C2B C1B H1B 108.340 3.000
NBD C2B C1B O4B 109.470 3.000
NBD C2B C1B N9A 109.470 3.000
NBD H1B C1B O4B 109.470 3.000
NBD H1B C1B N9A 109.470 3.000
NBD O4B C1B N9A 109.470 3.000
NBD C1B O4B C4B 111.800 3.000
NBD C1B N9A C4A 126.000 3.000
NBD C1B N9A C8A 126.000 3.000
NBD C4A N9A C8A 108.000 3.000
NBD N9A C4A C5A 108.000 3.000
NBD N9A C4A N3A 132.000 3.000
NBD C5A C4A N3A 120.000 3.000
NBD C4A C5A N7A 108.000 3.000
NBD C4A C5A C6A 120.000 3.000
NBD N7A C5A C6A 132.000 3.000
NBD C5A N7A C8A 108.000 3.000
NBD N7A C8A H8A 126.000 3.000
NBD N7A C8A N9A 108.000 3.000
NBD H8A C8A N9A 126.000 3.000
NBD C4A N3A C2A 120.000 3.000
NBD N3A C2A H2A 120.000 3.000
NBD N3A C2A N1A 120.000 3.000
NBD H2A C2A N1A 120.000 3.000
NBD C2A N1A C6A 120.000 3.000
NBD N1A C6A N6A 120.000 3.000
NBD N1A C6A C5A 120.000 3.000
NBD N6A C6A C5A 120.000 3.000
NBD C6A N6A H6A 120.000 3.000
NBD C6A N6A CB1 120.000 3.000
NBD H6A N6A CB1 118.500 3.000
NBD N6A CB1 HB11 109.470 3.000
NBD N6A CB1 HB12 109.470 3.000
NBD N6A CB1 CB2 109.500 3.000
NBD HB11 CB1 HB12 107.900 3.000
NBD HB11 CB1 CB2 109.470 3.000
NBD HB12 CB1 CB2 109.470 3.000
NBD CB1 CB2 CB7 120.000 3.000
NBD CB1 CB2 CB3 120.000 3.000
NBD CB7 CB2 CB3 120.000 3.000
NBD CB2 CB7 HB7 120.000 3.000
NBD CB2 CB7 CB6 120.000 3.000
NBD HB7 CB7 CB6 120.000 3.000
NBD CB7 CB6 HB6 120.000 3.000
NBD CB7 CB6 CB5 120.000 3.000
NBD HB6 CB6 CB5 120.000 3.000
NBD CB6 CB5 HB5 120.000 3.000
NBD CB6 CB5 CB4 120.000 3.000
NBD HB5 CB5 CB4 120.000 3.000
NBD CB5 CB4 HB4 120.000 3.000
NBD CB5 CB4 CB3 120.000 3.000
NBD HB4 CB4 CB3 120.000 3.000
NBD CB4 CB3 HB3 120.000 3.000
NBD CB4 CB3 CB2 120.000 3.000
NBD HB3 CB3 CB2 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
NBD CONST_1 O7N C7N N7N H71N 0.000 0.000 0
NBD var_1 O7N C7N C3N C4N -179.995 20.000 1
NBD CONST_2 C7N C3N C2N N1N 180.000 0.000 0
NBD CONST_3 C7N C3N C4N C5N 180.000 0.000 0
NBD CONST_4 C3N C4N C5N C6N 0.000 0.000 0
NBD CONST_5 C4N C5N C6N N1N 0.000 0.000 0
NBD CONST_6 C5N C6N N1N C1D 180.000 0.000 0
NBD CONST_7 C6N N1N C2N C3N 0.000 0.000 0
NBD var_2 C6N N1N C1D C2D -78.458 20.000 1
NBD var_3 N1N C1D O4D C4D -150.000 20.000 1
NBD var_4 N1N C1D C2D C3D 150.000 20.000 3
NBD var_5 C1D C2D O2D HO2N -176.146 20.000 1
NBD var_6 C1D C2D C3D C4D 0.000 20.000 3
NBD var_7 C2D C3D O3D HO3N 65.339 20.000 1
NBD var_8 C2D C3D C4D C5D -150.000 20.000 3
NBD var_9 C3D C4D O4D C1D 30.000 20.000 1
NBD var_10 C3D C4D C5D O5D -178.129 20.000 3
NBD var_11 C4D C5D O5D PN 179.956 20.000 1
NBD var_12 C5D O5D PN O3 175.001 20.000 1
NBD var_13 O5D PN O3 PA -159.950 20.000 1
NBD var_14 PN O3 PA O5B -159.971 20.000 1
NBD var_15 O3 PA O5B C5B 174.991 20.000 1
NBD var_16 PA O5B C5B C4B 179.977 20.000 1
NBD var_17 O5B C5B C4B C3B -175.291 20.000 3
NBD var_18 C5B C4B O4B C1B 150.000 20.000 1
NBD var_19 C5B C4B C3B C2B -120.000 20.000 3
NBD var_20 C4B C3B O3B HO3A 176.176 20.000 1
NBD var_21 C4B C3B C2B C1B -30.000 20.000 3
NBD var_22 C3B C2B O2B HO2A -67.282 20.000 1
NBD var_23 C3B C2B C1B N9A 150.000 20.000 3
NBD var_24 C2B C1B O4B C4B -30.000 20.000 1
NBD var_25 C2B C1B N9A C4A 89.032 20.000 1
NBD CONST_8 C1B N9A C8A N7A 180.000 0.000 0
NBD CONST_9 C1B N9A C4A N3A 0.000 0.000 0
NBD CONST_10 N9A C4A C5A N7A 0.000 0.000 0
NBD CONST_11 C4A C5A C6A N1A 0.000 0.000 0
NBD CONST_12 C4A C5A N7A C8A 0.000 0.000 0
NBD CONST_13 C5A N7A C8A N9A 0.000 0.000 0
NBD CONST_14 N9A C4A N3A C2A 180.000 0.000 0
NBD CONST_15 C4A N3A C2A N1A 0.000 0.000 0
NBD CONST_16 N3A C2A N1A C6A 0.000 0.000 0
NBD CONST_17 C2A N1A C6A N6A 180.000 0.000 0
NBD var_26 N1A C6A N6A CB1 0.059 20.000 1
NBD var_27 C6A N6A CB1 CB2 179.995 20.000 3
NBD var_28 N6A CB1 CB2 CB7 -90.247 20.000 2
NBD CONST_18 CB1 CB2 CB3 CB4 180.000 0.000 0
NBD CONST_19 CB1 CB2 CB7 CB6 180.000 0.000 0
NBD CONST_20 CB2 CB7 CB6 CB5 0.000 0.000 0
NBD CONST_21 CB7 CB6 CB5 CB4 0.000 0.000 0
NBD CONST_22 CB6 CB5 CB4 CB3 0.000 0.000 0
NBD CONST_23 CB5 CB4 CB3 CB2 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
NBD chir_01 C4B C5B O4B C3B negativ
NBD chir_02 C3B C4B O3B C2B negativ
NBD chir_03 C2B C3B O2B C1B negativ
NBD chir_04 C1B O4B C2B N9A positiv
NBD chir_05 C4D C5D O4D C3D negativ
NBD chir_06 C3D C4D O3D C2D negativ
NBD chir_07 C2D C3D O2D C1D negativ
NBD chir_08 C1D O4D C2D N1N 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
NBD plan-1 N9A 0.020
NBD plan-1 C1B 0.020
NBD plan-1 C8A 0.020
NBD plan-1 C4A 0.020
NBD plan-1 N7A 0.020
NBD plan-1 H8A 0.020
NBD plan-1 C5A 0.020
NBD plan-1 C6A 0.020
NBD plan-1 N1A 0.020
NBD plan-1 C2A 0.020
NBD plan-1 N3A 0.020
NBD plan-1 N6A 0.020
NBD plan-1 H2A 0.020
NBD plan-1 H6A 0.020
NBD plan-2 N6A 0.020
NBD plan-2 C6A 0.020
NBD plan-2 CB1 0.020
NBD plan-2 H6A 0.020
NBD plan-3 N1N 0.020
NBD plan-3 C1D 0.020
NBD plan-3 C2N 0.020
NBD plan-3 C6N 0.020
NBD plan-3 C3N 0.020
NBD plan-3 C4N 0.020
NBD plan-3 C5N 0.020
NBD plan-3 H2N 0.020
NBD plan-3 C7N 0.020
NBD plan-3 H4N 0.020
NBD plan-3 H5N 0.020
NBD plan-3 H6N 0.020
NBD plan-4 C7N 0.020
NBD plan-4 C3N 0.020
NBD plan-4 O7N 0.020
NBD plan-4 N7N 0.020
NBD plan-4 H72N 0.020
NBD plan-4 H71N 0.020
NBD plan-5 N7N 0.020
NBD plan-5 C7N 0.020
NBD plan-5 H71N 0.020
NBD plan-5 H72N 0.020
NBD plan-6 CB2 0.020
NBD plan-6 CB1 0.020
NBD plan-6 CB3 0.020
NBD plan-6 CB7 0.020
NBD plan-6 CB4 0.020
NBD plan-6 CB6 0.020
NBD plan-6 CB5 0.020
NBD plan-6 HB3 0.020
NBD plan-6 HB7 0.020
NBD plan-6 HB4 0.020
NBD plan-6 HB6 0.020
NBD plan-6 HB5 0.020
# ------------------------------------------------------
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