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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
SPZ SPZ '(3S,3'S)-N~1~,N~1~'-butane-1,4-diyld' non-polymer 46 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPZ
#
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
SPZ N1O N NH2 0.000 0.000 0.000 0.000
SPZ HN1O H H 0.000 0.163 1.000 0.026
SPZ HN1C H H 0.000 0.086 -0.539 0.854
SPZ C1N C CH1 0.000 -0.358 -0.661 -1.262
SPZ H1N H H 0.000 -0.401 0.086 -2.067
SPZ C1P C CH3 0.000 0.697 -1.716 -1.602
SPZ H1PB H H 0.000 1.643 -1.251 -1.703
SPZ H1PA H H 0.000 0.739 -2.437 -0.828
SPZ H1P H H 0.000 0.440 -2.193 -2.513
SPZ C1M C CH2 0.000 -1.724 -1.334 -1.117
SPZ H1M H H 0.000 -1.706 -2.012 -0.262
SPZ H1MA H H 0.000 -1.949 -1.899 -2.024
SPZ C1L C CH2 0.000 -2.798 -0.266 -0.900
SPZ H1L H H 0.000 -2.814 0.412 -1.756
SPZ H1LA H H 0.000 -2.571 0.299 0.006
SPZ N1K N NH1 0.000 -4.110 -0.912 -0.760
SPZ HN1K H H 0.000 -4.264 -1.909 -0.803
SPZ C1J C CH2 0.000 -5.168 0.084 -0.550
SPZ H1J H H 0.000 -5.201 0.765 -1.403
SPZ H1JA H H 0.000 -4.957 0.651 0.359
SPZ C1I C CH2 0.000 -6.517 -0.625 -0.409
SPZ H1I H H 0.000 -6.482 -1.305 0.444
SPZ H1IA H H 0.000 -6.725 -1.193 -1.318
SPZ C1H C CH2 0.000 -7.618 0.414 -0.190
SPZ H1H H H 0.000 -7.652 1.094 -1.044
SPZ H1HA H H 0.000 -7.407 0.982 0.718
SPZ C1G C CH2 0.000 -8.967 -0.296 -0.048
SPZ H1G H H 0.000 -8.932 -0.976 0.805
SPZ H1GA H H 0.000 -9.176 -0.865 -0.957
SPZ N1F N NH1 0.000 -10.025 0.701 0.161
SPZ HN1F H H 0.000 -9.871 1.698 0.204
SPZ C1E C CH2 0.000 -11.337 0.055 0.301
SPZ H1E H H 0.000 -11.318 -0.624 1.156
SPZ H1EA H H 0.000 -11.562 -0.510 -0.606
SPZ C1D C CH2 0.000 -12.411 1.122 0.518
SPZ H1D H H 0.000 -12.428 1.800 -0.338
SPZ H1DA H H 0.000 -12.184 1.688 1.424
SPZ C1C C CH1 0.000 -13.777 0.449 0.664
SPZ H1C H H 0.000 -13.966 -0.191 -0.209
SPZ C1A C CH3 0.000 -14.866 1.520 0.756
SPZ H1AB H H 0.000 -14.856 2.111 -0.123
SPZ H1AA H H 0.000 -15.813 1.055 0.857
SPZ H1A H H 0.000 -14.685 2.137 1.598
SPZ N1B N NH2 0.000 -13.791 -0.370 1.883
SPZ HN1A H H 0.000 -14.017 -1.357 1.834
SPZ HN1B H H 0.000 -13.576 0.046 2.781
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
SPZ N1O n/a C1N START
SPZ HN1O N1O . .
SPZ HN1C N1O . .
SPZ C1N N1O C1M .
SPZ H1N C1N . .
SPZ C1P C1N H1P .
SPZ H1PB C1P . .
SPZ H1PA C1P . .
SPZ H1P C1P . .
SPZ C1M C1N C1L .
SPZ H1M C1M . .
SPZ H1MA C1M . .
SPZ C1L C1M N1K .
SPZ H1L C1L . .
SPZ H1LA C1L . .
SPZ N1K C1L C1J .
SPZ HN1K N1K . .
SPZ C1J N1K C1I .
SPZ H1J C1J . .
SPZ H1JA C1J . .
SPZ C1I C1J C1H .
SPZ H1I C1I . .
SPZ H1IA C1I . .
SPZ C1H C1I C1G .
SPZ H1H C1H . .
SPZ H1HA C1H . .
SPZ C1G C1H N1F .
SPZ H1G C1G . .
SPZ H1GA C1G . .
SPZ N1F C1G C1E .
SPZ HN1F N1F . .
SPZ C1E N1F C1D .
SPZ H1E C1E . .
SPZ H1EA C1E . .
SPZ C1D C1E C1C .
SPZ H1D C1D . .
SPZ H1DA C1D . .
SPZ C1C C1D N1B .
SPZ H1C C1C . .
SPZ C1A C1C H1A .
SPZ H1AB C1A . .
SPZ H1AA C1A . .
SPZ H1A C1A . .
SPZ N1B C1C HN1B .
SPZ HN1A N1B . .
SPZ 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
SPZ N1B C1C single 1.450 0.020
SPZ C1A C1C single 1.524 0.020
SPZ C1C C1D single 1.524 0.020
SPZ C1D C1E single 1.524 0.020
SPZ C1E N1F single 1.450 0.020
SPZ N1F C1G single 1.450 0.020
SPZ C1G C1H single 1.524 0.020
SPZ C1H C1I single 1.524 0.020
SPZ C1I C1J single 1.524 0.020
SPZ C1J N1K single 1.450 0.020
SPZ N1K C1L single 1.450 0.020
SPZ C1L C1M single 1.524 0.020
SPZ C1M C1N single 1.524 0.020
SPZ C1P C1N single 1.524 0.020
SPZ C1N N1O single 1.450 0.020
SPZ HN1B N1B single 1.010 0.020
SPZ HN1A N1B single 1.010 0.020
SPZ H1C C1C single 1.099 0.020
SPZ H1A C1A single 1.059 0.020
SPZ H1AA C1A single 1.059 0.020
SPZ H1AB C1A single 1.059 0.020
SPZ H1D C1D single 1.092 0.020
SPZ H1DA C1D single 1.092 0.020
SPZ H1E C1E single 1.092 0.020
SPZ H1EA C1E single 1.092 0.020
SPZ HN1F N1F single 1.010 0.020
SPZ H1G C1G single 1.092 0.020
SPZ H1GA C1G single 1.092 0.020
SPZ H1H C1H single 1.092 0.020
SPZ H1HA C1H single 1.092 0.020
SPZ H1I C1I single 1.092 0.020
SPZ H1IA C1I single 1.092 0.020
SPZ H1J C1J single 1.092 0.020
SPZ H1JA C1J single 1.092 0.020
SPZ HN1K N1K single 1.010 0.020
SPZ H1L C1L single 1.092 0.020
SPZ H1LA C1L single 1.092 0.020
SPZ H1M C1M single 1.092 0.020
SPZ H1MA C1M single 1.092 0.020
SPZ H1N C1N single 1.099 0.020
SPZ H1P C1P single 1.059 0.020
SPZ H1PA C1P single 1.059 0.020
SPZ H1PB C1P single 1.059 0.020
SPZ HN1O N1O single 1.010 0.020
SPZ 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
SPZ HN1O N1O HN1C 120.000 3.000
SPZ HN1O N1O C1N 120.000 3.000
SPZ HN1C N1O C1N 120.000 3.000
SPZ N1O C1N H1N 109.470 3.000
SPZ N1O C1N C1P 109.470 3.000
SPZ N1O C1N C1M 109.470 3.000
SPZ H1N C1N C1P 108.340 3.000
SPZ H1N C1N C1M 108.340 3.000
SPZ C1P C1N C1M 111.000 3.000
SPZ C1N C1P H1PB 109.470 3.000
SPZ C1N C1P H1PA 109.470 3.000
SPZ C1N C1P H1P 109.470 3.000
SPZ H1PB C1P H1PA 109.470 3.000
SPZ H1PB C1P H1P 109.470 3.000
SPZ H1PA C1P H1P 109.470 3.000
SPZ C1N C1M H1M 109.470 3.000
SPZ C1N C1M H1MA 109.470 3.000
SPZ C1N C1M C1L 111.000 3.000
SPZ H1M C1M H1MA 107.900 3.000
SPZ H1M C1M C1L 109.470 3.000
SPZ H1MA C1M C1L 109.470 3.000
SPZ C1M C1L H1L 109.470 3.000
SPZ C1M C1L H1LA 109.470 3.000
SPZ C1M C1L N1K 112.000 3.000
SPZ H1L C1L H1LA 107.900 3.000
SPZ H1L C1L N1K 109.470 3.000
SPZ H1LA C1L N1K 109.470 3.000
SPZ C1L N1K HN1K 118.500 3.000
SPZ C1L N1K C1J 120.000 3.000
SPZ HN1K N1K C1J 118.500 3.000
SPZ N1K C1J H1J 109.470 3.000
SPZ N1K C1J H1JA 109.470 3.000
SPZ N1K C1J C1I 112.000 3.000
SPZ H1J C1J H1JA 107.900 3.000
SPZ H1J C1J C1I 109.470 3.000
SPZ H1JA C1J C1I 109.470 3.000
SPZ C1J C1I H1I 109.470 3.000
SPZ C1J C1I H1IA 109.470 3.000
SPZ C1J C1I C1H 111.000 3.000
SPZ H1I C1I H1IA 107.900 3.000
SPZ H1I C1I C1H 109.470 3.000
SPZ H1IA C1I C1H 109.470 3.000
SPZ C1I C1H H1H 109.470 3.000
SPZ C1I C1H H1HA 109.470 3.000
SPZ C1I C1H C1G 111.000 3.000
SPZ H1H C1H H1HA 107.900 3.000
SPZ H1H C1H C1G 109.470 3.000
SPZ H1HA C1H C1G 109.470 3.000
SPZ C1H C1G H1G 109.470 3.000
SPZ C1H C1G H1GA 109.470 3.000
SPZ C1H C1G N1F 112.000 3.000
SPZ H1G C1G H1GA 107.900 3.000
SPZ H1G C1G N1F 109.470 3.000
SPZ H1GA C1G N1F 109.470 3.000
SPZ C1G N1F HN1F 118.500 3.000
SPZ C1G N1F C1E 120.000 3.000
SPZ HN1F N1F C1E 118.500 3.000
SPZ N1F C1E H1E 109.470 3.000
SPZ N1F C1E H1EA 109.470 3.000
SPZ N1F C1E C1D 112.000 3.000
SPZ H1E C1E H1EA 107.900 3.000
SPZ H1E C1E C1D 109.470 3.000
SPZ H1EA C1E C1D 109.470 3.000
SPZ C1E C1D H1D 109.470 3.000
SPZ C1E C1D H1DA 109.470 3.000
SPZ C1E C1D C1C 111.000 3.000
SPZ H1D C1D H1DA 107.900 3.000
SPZ H1D C1D C1C 109.470 3.000
SPZ H1DA C1D C1C 109.470 3.000
SPZ C1D C1C H1C 108.340 3.000
SPZ C1D C1C C1A 111.000 3.000
SPZ C1D C1C N1B 109.470 3.000
SPZ H1C C1C C1A 108.340 3.000
SPZ H1C C1C N1B 109.470 3.000
SPZ C1A C1C N1B 109.470 3.000
SPZ C1C C1A H1AB 109.470 3.000
SPZ C1C C1A H1AA 109.470 3.000
SPZ C1C C1A H1A 109.470 3.000
SPZ H1AB C1A H1AA 109.470 3.000
SPZ H1AB C1A H1A 109.470 3.000
SPZ H1AA C1A H1A 109.470 3.000
SPZ C1C N1B HN1A 120.000 3.000
SPZ C1C N1B HN1B 120.000 3.000
SPZ 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
SPZ var_1 HN1C N1O C1N C1M 60.018 20.000 1
SPZ var_2 N1O C1N C1P H1P -179.942 20.000 3
SPZ var_3 N1O C1N C1M C1L 64.939 20.000 3
SPZ var_4 C1N C1M C1L N1K -179.982 20.000 3
SPZ var_5 C1M C1L N1K C1J 179.988 20.000 3
SPZ var_6 C1L N1K C1J C1I -179.993 20.000 3
SPZ var_7 N1K C1J C1I C1H -179.969 20.000 3
SPZ var_8 C1J C1I C1H C1G -179.958 20.000 3
SPZ var_9 C1I C1H C1G N1F -179.988 20.000 3
SPZ var_10 C1H C1G N1F C1E 179.953 20.000 3
SPZ var_11 C1G N1F C1E C1D 179.968 20.000 3
SPZ var_12 N1F C1E C1D C1C -179.977 20.000 3
SPZ var_13 C1E C1D C1C N1B 65.003 20.000 3
SPZ var_14 C1D C1C C1A H1A -60.006 20.000 3
SPZ var_15 C1D C1C N1B HN1B 56.068 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
SPZ chir_01 C1C N1B C1A C1D negativ
SPZ chir_02 C1N C1M C1P N1O 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
SPZ plan-1 N1B 0.020
SPZ plan-1 C1C 0.020
SPZ plan-1 HN1B 0.020
SPZ plan-1 HN1A 0.020
SPZ plan-2 N1F 0.020
SPZ plan-2 C1E 0.020
SPZ plan-2 C1G 0.020
SPZ plan-2 HN1F 0.020
SPZ plan-3 N1K 0.020
SPZ plan-3 C1J 0.020
SPZ plan-3 C1L 0.020
SPZ plan-3 HN1K 0.020
SPZ plan-4 N1O 0.020
SPZ plan-4 C1N 0.020
SPZ plan-4 HN1O 0.020
SPZ plan-4 HN1C 0.020
# ------------------------------------------------------
|
