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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
ALJ ALJ 'CYCLO-(L-ARGININE-L-PROLINE) INHIBIT' non-polymer 37 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALJ
#
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
ALJ OP O O 0.000 0.000 0.000 0.000
ALJ CP C C 0.000 -1.071 0.280 0.497
ALJ CAP C CH1 0.000 -1.165 0.574 1.973
ALJ HAP H H 0.000 -1.039 1.647 2.177
ALJ CBP C CH2 0.000 -0.123 -0.272 2.742
ALJ HBP1 H H 0.000 0.843 0.226 2.849
ALJ HBP2 H H 0.000 0.026 -1.266 2.314
ALJ CGP C CH2 0.000 -0.797 -0.403 4.135
ALJ HGP1 H H 0.000 -0.624 0.470 4.767
ALJ HGP2 H H 0.000 -0.487 -1.304 4.667
ALJ CDP C CH2 0.000 -2.299 -0.499 3.787
ALJ HDP2 H H 0.000 -2.895 0.060 4.512
ALJ HDP1 H H 0.000 -2.623 -1.542 3.778
ALJ NP N N 0.000 -2.479 0.086 2.444
ALJ N N NH1 0.000 -2.179 0.329 -0.266
ALJ H H H 0.000 -2.110 0.106 -1.249
ALJ CA C CH1 0.000 -3.479 0.699 0.292
ALJ HA H H 0.000 -3.571 1.794 0.309
ALJ C C C 0.000 -3.601 0.162 1.700
ALJ O O O 0.000 -4.670 -0.202 2.139
ALJ CB C CH2 0.000 -4.591 0.108 -0.576
ALJ HBC1 H H 0.000 -5.562 0.384 -0.160
ALJ HBC2 H H 0.000 -4.499 -0.980 -0.592
ALJ CG C CH2 0.000 -4.471 0.653 -2.000
ALJ HGC1 H H 0.000 -3.499 0.376 -2.414
ALJ HGC2 H H 0.000 -4.561 1.741 -1.982
ALJ CD C CH2 0.000 -5.583 0.062 -2.868
ALJ HDC1 H H 0.000 -6.554 0.339 -2.452
ALJ HDC2 H H 0.000 -5.492 -1.026 -2.885
ALJ NE N N 0.000 -5.468 0.584 -4.232
ALJ CZ C C 0.000 -5.226 -0.226 -5.222
ALJ NH2 N NH2 0.000 -5.205 -1.584 -5.008
ALJ HH22 H H 0.000 -5.377 -1.968 -4.081
ALJ HH21 H H 0.000 -5.017 -2.230 -5.773
ALJ NH1 N NH2 0.000 -4.989 0.275 -6.480
ALJ HH12 H H 0.000 -5.000 1.278 -6.652
ALJ HH11 H H 0.000 -4.799 -0.349 -7.262
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
ALJ OP n/a CP START
ALJ CP OP N .
ALJ CAP CP NP .
ALJ HAP CAP . .
ALJ CBP CAP CGP .
ALJ HBP1 CBP . .
ALJ HBP2 CBP . .
ALJ CGP CBP CDP .
ALJ HGP1 CGP . .
ALJ HGP2 CGP . .
ALJ CDP CGP HDP1 .
ALJ HDP2 CDP . .
ALJ HDP1 CDP . .
ALJ NP CAP . .
ALJ N CP CA .
ALJ H N . .
ALJ CA N CB .
ALJ HA CA . .
ALJ C CA O .
ALJ O C . .
ALJ CB CA CG .
ALJ HBC1 CB . .
ALJ HBC2 CB . .
ALJ CG CB CD .
ALJ HGC1 CG . .
ALJ HGC2 CG . .
ALJ CD CG NE .
ALJ HDC1 CD . .
ALJ HDC2 CD . .
ALJ NE CD CZ .
ALJ CZ NE NH1 .
ALJ NH2 CZ HH21 .
ALJ HH22 NH2 . .
ALJ HH21 NH2 . .
ALJ NH1 CZ HH11 .
ALJ HH12 NH1 . .
ALJ HH11 NH1 . END
ALJ C NP . ADD
ALJ NP CDP . 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
ALJ O C double 1.220 0.020
ALJ C NP single 1.330 0.020
ALJ C CA single 1.500 0.020
ALJ NP CDP single 1.455 0.020
ALJ NP CAP single 1.455 0.020
ALJ CDP CGP single 1.524 0.020
ALJ HDP1 CDP single 1.092 0.020
ALJ HDP2 CDP single 1.092 0.020
ALJ CGP CBP single 1.524 0.020
ALJ HGP1 CGP single 1.092 0.020
ALJ HGP2 CGP single 1.092 0.020
ALJ CBP CAP single 1.524 0.020
ALJ HBP1 CBP single 1.092 0.020
ALJ HBP2 CBP single 1.092 0.020
ALJ CAP CP single 1.500 0.020
ALJ HAP CAP single 1.099 0.020
ALJ CP OP double 1.220 0.020
ALJ N CP single 1.330 0.020
ALJ CA N single 1.450 0.020
ALJ H N single 1.010 0.020
ALJ CB CA single 1.524 0.020
ALJ HA CA single 1.099 0.020
ALJ CG CB single 1.524 0.020
ALJ HBC1 CB single 1.092 0.020
ALJ HBC2 CB single 1.092 0.020
ALJ CD CG single 1.524 0.020
ALJ HGC1 CG single 1.092 0.020
ALJ HGC2 CG single 1.092 0.020
ALJ NE CD single 1.455 0.020
ALJ HDC1 CD single 1.092 0.020
ALJ HDC2 CD single 1.092 0.020
ALJ CZ NE double 1.260 0.020
ALJ NH1 CZ single 1.332 0.020
ALJ NH2 CZ single 1.332 0.020
ALJ HH11 NH1 single 1.010 0.020
ALJ HH12 NH1 single 1.010 0.020
ALJ HH21 NH2 single 1.010 0.020
ALJ HH22 NH2 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
ALJ OP CP CAP 120.500 3.000
ALJ OP CP N 123.000 3.000
ALJ CAP CP N 116.500 3.000
ALJ CP CAP HAP 108.810 3.000
ALJ CP CAP CBP 109.470 3.000
ALJ CP CAP NP 111.600 3.000
ALJ HAP CAP CBP 108.340 3.000
ALJ HAP CAP NP 109.470 3.000
ALJ CBP CAP NP 105.000 3.000
ALJ CAP CBP HBP1 109.470 3.000
ALJ CAP CBP HBP2 109.470 3.000
ALJ CAP CBP CGP 111.000 3.000
ALJ HBP1 CBP HBP2 107.900 3.000
ALJ HBP1 CBP CGP 109.470 3.000
ALJ HBP2 CBP CGP 109.470 3.000
ALJ CBP CGP HGP1 109.470 3.000
ALJ CBP CGP HGP2 109.470 3.000
ALJ CBP CGP CDP 111.000 3.000
ALJ HGP1 CGP HGP2 107.900 3.000
ALJ HGP1 CGP CDP 109.470 3.000
ALJ HGP2 CGP CDP 109.470 3.000
ALJ CGP CDP HDP2 109.470 3.000
ALJ CGP CDP HDP1 109.470 3.000
ALJ CGP CDP NP 105.000 3.000
ALJ HDP2 CDP HDP1 107.900 3.000
ALJ HDP2 CDP NP 109.470 3.000
ALJ HDP1 CDP NP 109.470 3.000
ALJ CAP NP C 121.000 3.000
ALJ CAP NP CDP 112.000 3.000
ALJ C NP CDP 127.000 3.000
ALJ CP N H 120.000 3.000
ALJ CP N CA 121.500 3.000
ALJ H N CA 118.500 3.000
ALJ N CA HA 108.550 3.000
ALJ N CA C 111.600 3.000
ALJ N CA CB 110.000 3.000
ALJ HA CA C 108.810 3.000
ALJ HA CA CB 108.340 3.000
ALJ C CA CB 109.470 3.000
ALJ CA C O 120.500 3.000
ALJ CA C NP 116.500 3.000
ALJ O C NP 123.000 3.000
ALJ CA CB HBC1 109.470 3.000
ALJ CA CB HBC2 109.470 3.000
ALJ CA CB CG 111.000 3.000
ALJ HBC1 CB HBC2 107.900 3.000
ALJ HBC1 CB CG 109.470 3.000
ALJ HBC2 CB CG 109.470 3.000
ALJ CB CG HGC1 109.470 3.000
ALJ CB CG HGC2 109.470 3.000
ALJ CB CG CD 111.000 3.000
ALJ HGC1 CG HGC2 107.900 3.000
ALJ HGC1 CG CD 109.470 3.000
ALJ HGC2 CG CD 109.470 3.000
ALJ CG CD HDC1 109.470 3.000
ALJ CG CD HDC2 109.470 3.000
ALJ CG CD NE 105.000 3.000
ALJ HDC1 CD HDC2 107.900 3.000
ALJ HDC1 CD NE 109.470 3.000
ALJ HDC2 CD NE 109.470 3.000
ALJ CD NE CZ 127.000 3.000
ALJ NE CZ NH2 120.000 3.000
ALJ NE CZ NH1 120.000 3.000
ALJ NH2 CZ NH1 120.000 3.000
ALJ CZ NH2 HH22 120.000 3.000
ALJ CZ NH2 HH21 120.000 3.000
ALJ HH22 NH2 HH21 120.000 3.000
ALJ CZ NH1 HH12 120.000 3.000
ALJ CZ NH1 HH11 120.000 3.000
ALJ HH12 NH1 HH11 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
ALJ var_1 OP CP CAP NP -150.000 20.000 3
ALJ var_2 CP CAP CBP CGP -150.000 20.000 3
ALJ var_3 CAP CBP CGP CDP 30.000 20.000 3
ALJ var_4 CBP CGP CDP NP -30.000 20.000 3
ALJ var_5 CP CAP NP C -30.000 20.000 3
ALJ var_6 CAP NP CDP CGP 0.000 20.000 1
ALJ CONST_1 OP CP N CA 180.000 0.000 0
ALJ var_7 CP N CA CB -150.000 20.000 3
ALJ var_8 N CA C O -150.000 20.000 3
ALJ CONST_2 CA C NP CAP 0.000 0.000 0
ALJ var_9 N CA CB CG -59.897 20.000 3
ALJ var_10 CA CB CG CD -179.969 20.000 3
ALJ var_11 CB CG CD NE 179.991 20.000 3
ALJ var_12 CG CD NE CZ 116.921 20.000 1
ALJ CONST_3 CD NE CZ NH1 180.000 0.000 0
ALJ CONST_4 NE CZ NH2 HH21 180.000 0.000 0
ALJ CONST_5 NE CZ NH1 HH11 180.000 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
ALJ chir_01 CAP NP CBP CP negativ
ALJ chir_02 CA C N CB 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
ALJ plan-1 C 0.020
ALJ plan-1 O 0.020
ALJ plan-1 NP 0.020
ALJ plan-1 CA 0.020
ALJ plan-2 NP 0.020
ALJ plan-2 C 0.020
ALJ plan-2 CDP 0.020
ALJ plan-2 CAP 0.020
ALJ plan-3 CP 0.020
ALJ plan-3 CAP 0.020
ALJ plan-3 OP 0.020
ALJ plan-3 N 0.020
ALJ plan-3 H 0.020
ALJ plan-4 N 0.020
ALJ plan-4 CP 0.020
ALJ plan-4 CA 0.020
ALJ plan-4 H 0.020
ALJ plan-5 NE 0.020
ALJ plan-5 CD 0.020
ALJ plan-5 CZ 0.020
ALJ plan-5 NH1 0.020
ALJ plan-5 NH2 0.020
ALJ plan-5 HH12 0.020
ALJ plan-5 HH11 0.020
ALJ plan-5 HH22 0.020
ALJ plan-5 HH21 0.020
ALJ plan-6 NH1 0.020
ALJ plan-6 CZ 0.020
ALJ plan-6 HH11 0.020
ALJ plan-6 HH12 0.020
ALJ plan-7 NH2 0.020
ALJ plan-7 CZ 0.020
ALJ plan-7 HH21 0.020
ALJ plan-7 HH22 0.020
# ------------------------------------------------------
|
