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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
SPJ SPJ '(3R,3'R)-N~1~,N~1~'-butane-1,4-diyld' non-polymer 46 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPJ
#
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
SPJ N1O N NH2 0.000 0.000 0.000 0.000
SPJ HN1O H H 0.000 0.164 0.999 0.036
SPJ HN1C H H 0.000 0.086 -0.486 -0.885
SPJ C1N C CH1 0.000 -0.360 -0.736 1.219
SPJ H1N H H 0.000 -0.403 -0.040 2.068
SPJ C1P C CH3 0.000 0.694 -1.812 1.494
SPJ H1PB H H 0.000 1.641 -1.355 1.625
SPJ H1PA H H 0.000 0.436 -2.344 2.373
SPJ H1P H H 0.000 0.737 -2.483 0.676
SPJ C1M C CH2 0.000 -1.726 -1.398 1.032
SPJ H1M H H 0.000 -1.952 -2.018 1.902
SPJ H1MA H H 0.000 -1.708 -2.022 0.136
SPJ C1L C CH2 0.000 -2.800 -0.318 0.881
SPJ H1L H H 0.000 -2.571 0.302 0.011
SPJ H1LA H H 0.000 -2.816 0.306 1.777
SPJ N1K N NH1 0.000 -4.111 -0.953 0.700
SPJ HN1K H H 0.000 -4.265 -1.951 0.681
SPJ C1J C CH2 0.000 -5.169 0.056 0.552
SPJ H1J H H 0.000 -4.957 0.679 -0.319
SPJ H1JA H H 0.000 -5.202 0.682 1.446
SPJ C1I C CH2 0.000 -6.517 -0.643 0.366
SPJ H1I H H 0.000 -6.727 -1.267 1.237
SPJ H1IA H H 0.000 -6.482 -1.269 -0.529
SPJ C1H C CH2 0.000 -7.619 0.409 0.211
SPJ H1H H H 0.000 -7.407 1.032 -0.660
SPJ H1HA H H 0.000 -7.652 1.035 1.105
SPJ C1G C CH2 0.000 -8.967 -0.290 0.026
SPJ H1G H H 0.000 -9.177 -0.913 0.898
SPJ H1GA H H 0.000 -8.932 -0.917 -0.868
SPJ N1F N NH1 0.000 -10.025 0.720 -0.123
SPJ HN1F H H 0.000 -9.870 1.718 -0.103
SPJ C1E C CH2 0.000 -11.337 0.084 -0.303
SPJ H1E H H 0.000 -11.562 -0.536 0.567
SPJ H1EA H H 0.000 -11.318 -0.540 -1.199
SPJ C1D C CH2 0.000 -12.410 1.164 -0.454
SPJ H1D H H 0.000 -12.181 1.784 -1.323
SPJ H1DA H H 0.000 -12.426 1.788 0.443
SPJ C1C C CH1 0.000 -13.776 0.503 -0.642
SPJ H1C H H 0.000 -13.966 -0.190 0.190
SPJ C1A C CH3 0.000 -14.864 1.578 -0.668
SPJ H1AB H H 0.000 -15.811 1.121 -0.799
SPJ H1AA H H 0.000 -14.856 2.113 0.246
SPJ H1A H H 0.000 -14.683 2.247 -1.469
SPJ N1B N NH2 0.000 -13.792 -0.239 -1.910
SPJ HN1A H H 0.000 -14.498 -0.041 -2.609
SPJ HN1B H H 0.000 -13.096 -0.953 -2.093
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
SPJ N1O n/a C1N START
SPJ HN1O N1O . .
SPJ HN1C N1O . .
SPJ C1N N1O C1M .
SPJ H1N C1N . .
SPJ C1P C1N H1P .
SPJ H1PB C1P . .
SPJ H1PA C1P . .
SPJ H1P C1P . .
SPJ C1M C1N C1L .
SPJ H1M C1M . .
SPJ H1MA C1M . .
SPJ C1L C1M N1K .
SPJ H1L C1L . .
SPJ H1LA C1L . .
SPJ N1K C1L C1J .
SPJ HN1K N1K . .
SPJ C1J N1K C1I .
SPJ H1J C1J . .
SPJ H1JA C1J . .
SPJ C1I C1J C1H .
SPJ H1I C1I . .
SPJ H1IA C1I . .
SPJ C1H C1I C1G .
SPJ H1H C1H . .
SPJ H1HA C1H . .
SPJ C1G C1H N1F .
SPJ H1G C1G . .
SPJ H1GA C1G . .
SPJ N1F C1G C1E .
SPJ HN1F N1F . .
SPJ C1E N1F C1D .
SPJ H1E C1E . .
SPJ H1EA C1E . .
SPJ C1D C1E C1C .
SPJ H1D C1D . .
SPJ H1DA C1D . .
SPJ C1C C1D N1B .
SPJ H1C C1C . .
SPJ C1A C1C H1A .
SPJ H1AB C1A . .
SPJ H1AA C1A . .
SPJ H1A C1A . .
SPJ N1B C1C HN1B .
SPJ HN1A N1B . .
SPJ HN1B N1B . 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
SPJ N1B C1C single 1.450 0.020
SPJ C1A C1C single 1.524 0.020
SPJ C1C C1D single 1.524 0.020
SPJ C1D C1E single 1.524 0.020
SPJ C1E N1F single 1.450 0.020
SPJ N1F C1G single 1.450 0.020
SPJ C1G C1H single 1.524 0.020
SPJ C1H C1I single 1.524 0.020
SPJ C1I C1J single 1.524 0.020
SPJ C1J N1K single 1.450 0.020
SPJ N1K C1L single 1.450 0.020
SPJ C1L C1M single 1.524 0.020
SPJ C1M C1N single 1.524 0.020
SPJ C1P C1N single 1.524 0.020
SPJ C1N N1O single 1.450 0.020
SPJ HN1B N1B single 1.010 0.020
SPJ HN1A N1B single 1.010 0.020
SPJ H1C C1C single 1.099 0.020
SPJ H1A C1A single 1.059 0.020
SPJ H1AA C1A single 1.059 0.020
SPJ H1AB C1A single 1.059 0.020
SPJ H1D C1D single 1.092 0.020
SPJ H1DA C1D single 1.092 0.020
SPJ H1E C1E single 1.092 0.020
SPJ H1EA C1E single 1.092 0.020
SPJ HN1F N1F single 1.010 0.020
SPJ H1G C1G single 1.092 0.020
SPJ H1GA C1G single 1.092 0.020
SPJ H1H C1H single 1.092 0.020
SPJ H1HA C1H single 1.092 0.020
SPJ H1I C1I single 1.092 0.020
SPJ H1IA C1I single 1.092 0.020
SPJ H1J C1J single 1.092 0.020
SPJ H1JA C1J single 1.092 0.020
SPJ HN1K N1K single 1.010 0.020
SPJ H1L C1L single 1.092 0.020
SPJ H1LA C1L single 1.092 0.020
SPJ H1M C1M single 1.092 0.020
SPJ H1MA C1M single 1.092 0.020
SPJ H1N C1N single 1.099 0.020
SPJ H1P C1P single 1.059 0.020
SPJ H1PA C1P single 1.059 0.020
SPJ H1PB C1P single 1.059 0.020
SPJ HN1O N1O single 1.010 0.020
SPJ HN1C N1O 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
SPJ HN1O N1O HN1C 120.000 3.000
SPJ HN1O N1O C1N 120.000 3.000
SPJ HN1C N1O C1N 120.000 3.000
SPJ N1O C1N H1N 109.470 3.000
SPJ N1O C1N C1P 109.470 3.000
SPJ N1O C1N C1M 109.470 3.000
SPJ H1N C1N C1P 108.340 3.000
SPJ H1N C1N C1M 108.340 3.000
SPJ C1P C1N C1M 111.000 3.000
SPJ C1N C1P H1PB 109.470 3.000
SPJ C1N C1P H1PA 109.470 3.000
SPJ C1N C1P H1P 109.470 3.000
SPJ H1PB C1P H1PA 109.470 3.000
SPJ H1PB C1P H1P 109.470 3.000
SPJ H1PA C1P H1P 109.470 3.000
SPJ C1N C1M H1M 109.470 3.000
SPJ C1N C1M H1MA 109.470 3.000
SPJ C1N C1M C1L 111.000 3.000
SPJ H1M C1M H1MA 107.900 3.000
SPJ H1M C1M C1L 109.470 3.000
SPJ H1MA C1M C1L 109.470 3.000
SPJ C1M C1L H1L 109.470 3.000
SPJ C1M C1L H1LA 109.470 3.000
SPJ C1M C1L N1K 112.000 3.000
SPJ H1L C1L H1LA 107.900 3.000
SPJ H1L C1L N1K 109.470 3.000
SPJ H1LA C1L N1K 109.470 3.000
SPJ C1L N1K HN1K 118.500 3.000
SPJ C1L N1K C1J 120.000 3.000
SPJ HN1K N1K C1J 118.500 3.000
SPJ N1K C1J H1J 109.470 3.000
SPJ N1K C1J H1JA 109.470 3.000
SPJ N1K C1J C1I 112.000 3.000
SPJ H1J C1J H1JA 107.900 3.000
SPJ H1J C1J C1I 109.470 3.000
SPJ H1JA C1J C1I 109.470 3.000
SPJ C1J C1I H1I 109.470 3.000
SPJ C1J C1I H1IA 109.470 3.000
SPJ C1J C1I C1H 111.000 3.000
SPJ H1I C1I H1IA 107.900 3.000
SPJ H1I C1I C1H 109.470 3.000
SPJ H1IA C1I C1H 109.470 3.000
SPJ C1I C1H H1H 109.470 3.000
SPJ C1I C1H H1HA 109.470 3.000
SPJ C1I C1H C1G 111.000 3.000
SPJ H1H C1H H1HA 107.900 3.000
SPJ H1H C1H C1G 109.470 3.000
SPJ H1HA C1H C1G 109.470 3.000
SPJ C1H C1G H1G 109.470 3.000
SPJ C1H C1G H1GA 109.470 3.000
SPJ C1H C1G N1F 112.000 3.000
SPJ H1G C1G H1GA 107.900 3.000
SPJ H1G C1G N1F 109.470 3.000
SPJ H1GA C1G N1F 109.470 3.000
SPJ C1G N1F HN1F 118.500 3.000
SPJ C1G N1F C1E 120.000 3.000
SPJ HN1F N1F C1E 118.500 3.000
SPJ N1F C1E H1E 109.470 3.000
SPJ N1F C1E H1EA 109.470 3.000
SPJ N1F C1E C1D 112.000 3.000
SPJ H1E C1E H1EA 107.900 3.000
SPJ H1E C1E C1D 109.470 3.000
SPJ H1EA C1E C1D 109.470 3.000
SPJ C1E C1D H1D 109.470 3.000
SPJ C1E C1D H1DA 109.470 3.000
SPJ C1E C1D C1C 111.000 3.000
SPJ H1D C1D H1DA 107.900 3.000
SPJ H1D C1D C1C 109.470 3.000
SPJ H1DA C1D C1C 109.470 3.000
SPJ C1D C1C H1C 108.340 3.000
SPJ C1D C1C C1A 111.000 3.000
SPJ C1D C1C N1B 109.470 3.000
SPJ H1C C1C C1A 108.340 3.000
SPJ H1C C1C N1B 109.470 3.000
SPJ C1A C1C N1B 109.470 3.000
SPJ C1C C1A H1AB 109.470 3.000
SPJ C1C C1A H1AA 109.470 3.000
SPJ C1C C1A H1A 109.470 3.000
SPJ H1AB C1A H1AA 109.470 3.000
SPJ H1AB C1A H1A 109.470 3.000
SPJ H1AA C1A H1A 109.470 3.000
SPJ C1C N1B HN1A 120.000 3.000
SPJ C1C N1B HN1B 120.000 3.000
SPJ HN1A N1B HN1B 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
SPJ var_1 HN1C N1O C1N C1M -59.963 20.000 1
SPJ var_2 N1O C1N C1P H1P -59.963 20.000 3
SPJ var_3 N1O C1N C1M C1L -65.036 20.000 3
SPJ var_4 C1N C1M C1L N1K 179.980 20.000 3
SPJ var_5 C1M C1L N1K C1J 179.999 20.000 3
SPJ var_6 C1L N1K C1J C1I 179.961 20.000 3
SPJ var_7 N1K C1J C1I C1H 179.982 20.000 3
SPJ var_8 C1J C1I C1H C1G -179.960 20.000 3
SPJ var_9 C1I C1H C1G N1F -179.982 20.000 3
SPJ var_10 C1H C1G N1F C1E 180.000 20.000 3
SPJ var_11 C1G N1F C1E C1D -179.999 20.000 3
SPJ var_12 N1F C1E C1D C1C 179.980 20.000 3
SPJ var_13 C1E C1D C1C N1B -64.995 20.000 3
SPJ var_14 C1D C1C C1A H1A 59.970 20.000 3
SPJ var_15 C1D C1C N1B HN1B 56.023 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
SPJ chir_01 C1C N1B C1A C1D positiv
SPJ chir_02 C1N C1M C1P N1O 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
SPJ plan-1 N1B 0.020
SPJ plan-1 C1C 0.020
SPJ plan-1 HN1B 0.020
SPJ plan-1 HN1A 0.020
SPJ plan-2 N1F 0.020
SPJ plan-2 C1E 0.020
SPJ plan-2 C1G 0.020
SPJ plan-2 HN1F 0.020
SPJ plan-3 N1K 0.020
SPJ plan-3 C1J 0.020
SPJ plan-3 C1L 0.020
SPJ plan-3 HN1K 0.020
SPJ plan-4 N1O 0.020
SPJ plan-4 C1N 0.020
SPJ plan-4 HN1O 0.020
SPJ plan-4 HN1C 0.020
# ------------------------------------------------------
|
