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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
24A 24A '"{[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHY' non-polymer 61 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_24A
#
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
24A OB3 O O 0.000 0.000 0.000 0.000
24A PB P P 0.000 -0.961 -1.125 0.032
24A OB1 O OH1 0.000 -0.977 -1.775 1.505
24A HB1 H H 0.000 -1.556 -2.525 1.696
24A OB2 O OH1 0.000 -0.521 -2.240 -1.042
24A HB2 H H 0.000 0.343 -2.669 -0.967
24A CAB C CH2 0.000 -2.628 -0.511 -0.379
24A HAB1 H H 0.000 -3.337 -1.341 -0.356
24A HAB2 H H 0.000 -2.617 -0.071 -1.378
24A PA P P 0.000 -3.128 0.752 0.838
24A OA2 O O 0.000 -2.167 1.875 0.806
24A OA1 O OH1 0.000 -3.144 0.100 2.311
24A HA1 H H 0.000 -3.723 -0.650 2.501
24A CR4 C CR6 0.000 -4.787 1.362 0.429
24A CR3 C CR16 0.000 -5.901 0.740 0.961
24A HR3 H H 0.000 -5.783 -0.113 1.617
24A CR2 C CR16 0.000 -7.166 1.205 0.654
24A HR2 H H 0.000 -8.038 0.722 1.077
24A CR5 C CR16 0.000 -4.933 2.448 -0.414
24A HR5 H H 0.000 -4.058 2.933 -0.829
24A CR6 C CR16 0.000 -6.194 2.915 -0.728
24A HR6 H H 0.000 -6.308 3.766 -1.389
24A CR1 C CR6 0.000 -7.316 2.293 -0.195
24A N6A N NH1 0.000 -8.594 2.763 -0.511
24A H6A H H 0.000 -8.743 3.749 -0.672
24A C6A C CR6 0.000 -9.655 1.878 -0.603
24A C5A C CR56 0.000 -10.965 2.344 -0.804
24A C4A C CR56 0.000 -12.001 1.398 -0.883
24A N7A N NRD5 0.000 -11.529 3.567 -0.948
24A C8A C CR15 0.000 -12.814 3.435 -1.111
24A H8A H H 0.000 -13.510 4.252 -1.249
24A N9A N NR5 0.000 -13.153 2.115 -1.083
24A C1A C CH2 0.000 -14.502 1.563 -1.231
24A H1A1 H H 0.000 -14.450 0.614 -1.767
24A H1A2 H H 0.000 -15.122 2.265 -1.794
24A C0A C CH3 0.000 -15.116 1.336 0.153
24A H0A3 H H 0.000 -14.516 0.655 0.702
24A H0A2 H H 0.000 -15.168 2.256 0.676
24A H0A1 H H 0.000 -16.093 0.937 0.049
24A N1A N NRD6 0.000 -9.457 0.568 -0.503
24A C2A C CR6 0.000 -10.462 -0.284 -0.589
24A N3A N NRD6 0.000 -11.706 0.106 -0.777
24A CS4 C CH1 0.000 -10.177 -1.758 -0.467
24A HS4 H H 0.000 -11.115 -2.322 -0.561
24A CS3 C CH2 0.000 -9.213 -2.184 -1.578
24A HS31 H H 0.000 -8.281 -1.622 -1.486
24A HS32 H H 0.000 -9.666 -1.979 -2.550
24A CS2 C CH2 0.000 -8.922 -3.681 -1.454
24A HS22 H H 0.000 -8.235 -3.985 -2.247
24A HS21 H H 0.000 -9.855 -4.242 -1.548
24A CS5 C CH2 0.000 -9.543 -2.045 0.896
24A HS51 H H 0.000 -10.230 -1.740 1.688
24A HS52 H H 0.000 -8.610 -1.484 0.988
24A CS6 C CH2 0.000 -9.253 -3.542 1.018
24A HS61 H H 0.000 -10.186 -4.102 0.926
24A HS62 H H 0.000 -8.802 -3.747 1.992
24A CS1 C CH1 0.000 -8.289 -3.967 -0.091
24A HS1 H H 0.000 -8.080 -5.042 -0.003
24A NS1 N NH2 0.000 -7.035 -3.213 0.034
24A HS12 H H 0.000 -6.718 -2.618 -0.723
24A HS11 H H 0.000 -6.478 -3.283 0.878
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
24A OB3 n/a PB START
24A PB OB3 CAB .
24A OB1 PB HB1 .
24A HB1 OB1 . .
24A OB2 PB HB2 .
24A HB2 OB2 . .
24A CAB PB PA .
24A HAB1 CAB . .
24A HAB2 CAB . .
24A PA CAB CR4 .
24A OA2 PA . .
24A OA1 PA HA1 .
24A HA1 OA1 . .
24A CR4 PA CR5 .
24A CR3 CR4 CR2 .
24A HR3 CR3 . .
24A CR2 CR3 HR2 .
24A HR2 CR2 . .
24A CR5 CR4 CR6 .
24A HR5 CR5 . .
24A CR6 CR5 CR1 .
24A HR6 CR6 . .
24A CR1 CR6 N6A .
24A N6A CR1 C6A .
24A H6A N6A . .
24A C6A N6A N1A .
24A C5A C6A N7A .
24A C4A C5A . .
24A N7A C5A C8A .
24A C8A N7A N9A .
24A H8A C8A . .
24A N9A C8A C1A .
24A C1A N9A C0A .
24A H1A1 C1A . .
24A H1A2 C1A . .
24A C0A C1A H0A1 .
24A H0A3 C0A . .
24A H0A2 C0A . .
24A H0A1 C0A . .
24A N1A C6A C2A .
24A C2A N1A CS4 .
24A N3A C2A . .
24A CS4 C2A CS5 .
24A HS4 CS4 . .
24A CS3 CS4 CS2 .
24A HS31 CS3 . .
24A HS32 CS3 . .
24A CS2 CS3 HS21 .
24A HS22 CS2 . .
24A HS21 CS2 . .
24A CS5 CS4 CS6 .
24A HS51 CS5 . .
24A HS52 CS5 . .
24A CS6 CS5 CS1 .
24A HS61 CS6 . .
24A HS62 CS6 . .
24A CS1 CS6 NS1 .
24A HS1 CS1 . .
24A NS1 CS1 HS11 .
24A HS12 NS1 . .
24A HS11 NS1 . END
24A N9A C4A . ADD
24A C4A N3A . ADD
24A CR1 CR2 . ADD
24A CS1 CS2 . 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
24A C0A C1A single 1.513 0.020
24A H0A1 C0A single 1.059 0.020
24A H0A2 C0A single 1.059 0.020
24A H0A3 C0A single 1.059 0.020
24A C1A N9A single 1.462 0.020
24A H1A1 C1A single 1.092 0.020
24A H1A2 C1A single 1.092 0.020
24A N9A C4A single 1.337 0.020
24A N9A C8A single 1.337 0.020
24A C4A N3A single 1.355 0.020
24A C4A C5A double 1.490 0.020
24A N3A C2A double 1.350 0.020
24A C2A N1A single 1.350 0.020
24A CS4 C2A single 1.480 0.020
24A N1A C6A double 1.350 0.020
24A C5A C6A single 1.490 0.020
24A C6A N6A single 1.350 0.020
24A N7A C5A single 1.350 0.020
24A C8A N7A double 1.350 0.020
24A H8A C8A single 1.083 0.020
24A N6A CR1 single 1.350 0.020
24A H6A N6A single 1.010 0.020
24A CR1 CR2 single 1.390 0.020
24A CR1 CR6 double 1.390 0.020
24A CR2 CR3 double 1.390 0.020
24A HR2 CR2 single 1.083 0.020
24A CR3 CR4 single 1.390 0.020
24A HR3 CR3 single 1.083 0.020
24A CR5 CR4 double 1.390 0.020
24A CR4 PA single 1.745 0.020
24A CR6 CR5 single 1.390 0.020
24A HR5 CR5 single 1.083 0.020
24A HR6 CR6 single 1.083 0.020
24A OA1 PA single 1.610 0.020
24A OA2 PA double 1.480 0.020
24A PA CAB single 1.812 0.020
24A HA1 OA1 single 0.967 0.020
24A CAB PB single 1.812 0.020
24A HAB1 CAB single 1.092 0.020
24A HAB2 CAB single 1.092 0.020
24A OB1 PB single 1.610 0.020
24A OB2 PB single 1.610 0.020
24A PB OB3 double 1.480 0.020
24A HB1 OB1 single 0.967 0.020
24A HB2 OB2 single 0.967 0.020
24A NS1 CS1 single 1.450 0.020
24A HS11 NS1 single 1.010 0.020
24A HS12 NS1 single 1.010 0.020
24A CS1 CS2 single 1.524 0.020
24A CS1 CS6 single 1.524 0.020
24A HS1 CS1 single 1.099 0.020
24A CS2 CS3 single 1.524 0.020
24A HS21 CS2 single 1.092 0.020
24A HS22 CS2 single 1.092 0.020
24A CS3 CS4 single 1.524 0.020
24A HS31 CS3 single 1.092 0.020
24A HS32 CS3 single 1.092 0.020
24A CS5 CS4 single 1.524 0.020
24A HS4 CS4 single 1.099 0.020
24A CS6 CS5 single 1.524 0.020
24A HS51 CS5 single 1.092 0.020
24A HS52 CS5 single 1.092 0.020
24A HS61 CS6 single 1.092 0.020
24A HS62 CS6 single 1.092 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
24A OB3 PB OB1 109.500 3.000
24A OB3 PB OB2 109.500 3.000
24A OB3 PB CAB 109.500 3.000
24A OB1 PB OB2 109.500 3.000
24A OB1 PB CAB 109.500 3.000
24A OB2 PB CAB 109.500 3.000
24A PB OB1 HB1 120.000 3.000
24A PB OB2 HB2 120.000 3.000
24A PB CAB HAB1 109.500 3.000
24A PB CAB HAB2 109.500 3.000
24A PB CAB PA 109.500 3.000
24A HAB1 CAB HAB2 107.900 3.000
24A HAB1 CAB PA 109.500 3.000
24A HAB2 CAB PA 109.500 3.000
24A CAB PA OA2 109.500 3.000
24A CAB PA OA1 109.500 3.000
24A CAB PA CR4 109.500 3.000
24A OA2 PA OA1 109.500 3.000
24A OA2 PA CR4 109.500 3.000
24A OA1 PA CR4 109.500 3.000
24A PA OA1 HA1 120.000 3.000
24A PA CR4 CR3 120.000 3.000
24A PA CR4 CR5 120.000 3.000
24A CR3 CR4 CR5 120.000 3.000
24A CR4 CR3 HR3 120.000 3.000
24A CR4 CR3 CR2 120.000 3.000
24A HR3 CR3 CR2 120.000 3.000
24A CR3 CR2 HR2 120.000 3.000
24A CR3 CR2 CR1 120.000 3.000
24A HR2 CR2 CR1 120.000 3.000
24A CR4 CR5 HR5 120.000 3.000
24A CR4 CR5 CR6 120.000 3.000
24A HR5 CR5 CR6 120.000 3.000
24A CR5 CR6 HR6 120.000 3.000
24A CR5 CR6 CR1 120.000 3.000
24A HR6 CR6 CR1 120.000 3.000
24A CR6 CR1 N6A 120.000 3.000
24A CR6 CR1 CR2 120.000 3.000
24A N6A CR1 CR2 120.000 3.000
24A CR1 N6A H6A 120.000 3.000
24A CR1 N6A C6A 120.000 3.000
24A H6A N6A C6A 120.000 3.000
24A N6A C6A C5A 120.000 3.000
24A N6A C6A N1A 120.000 3.000
24A C5A C6A N1A 120.000 3.000
24A C6A C5A C4A 120.000 3.000
24A C6A C5A N7A 132.000 3.000
24A C4A C5A N7A 108.000 3.000
24A C5A C4A N9A 108.000 3.000
24A C5A C4A N3A 120.000 3.000
24A N9A C4A N3A 132.000 3.000
24A C5A N7A C8A 108.000 3.000
24A N7A C8A H8A 126.000 3.000
24A N7A C8A N9A 108.000 3.000
24A H8A C8A N9A 126.000 3.000
24A C8A N9A C1A 126.000 3.000
24A C8A N9A C4A 108.000 3.000
24A C1A N9A C4A 126.000 3.000
24A N9A C1A H1A1 109.500 3.000
24A N9A C1A H1A2 109.500 3.000
24A N9A C1A C0A 109.500 3.000
24A H1A1 C1A H1A2 107.900 3.000
24A H1A1 C1A C0A 109.470 3.000
24A H1A2 C1A C0A 109.470 3.000
24A C1A C0A H0A3 109.470 3.000
24A C1A C0A H0A2 109.470 3.000
24A C1A C0A H0A1 109.470 3.000
24A H0A3 C0A H0A2 109.470 3.000
24A H0A3 C0A H0A1 109.470 3.000
24A H0A2 C0A H0A1 109.470 3.000
24A C6A N1A C2A 120.000 3.000
24A N1A C2A N3A 120.000 3.000
24A N1A C2A CS4 120.000 3.000
24A N3A C2A CS4 120.000 3.000
24A C2A N3A C4A 120.000 3.000
24A C2A CS4 HS4 109.470 3.000
24A C2A CS4 CS3 109.470 3.000
24A C2A CS4 CS5 109.470 3.000
24A HS4 CS4 CS3 108.340 3.000
24A HS4 CS4 CS5 108.340 3.000
24A CS3 CS4 CS5 109.470 3.000
24A CS4 CS3 HS31 109.470 3.000
24A CS4 CS3 HS32 109.470 3.000
24A CS4 CS3 CS2 111.000 3.000
24A HS31 CS3 HS32 107.900 3.000
24A HS31 CS3 CS2 109.470 3.000
24A HS32 CS3 CS2 109.470 3.000
24A CS3 CS2 HS22 109.470 3.000
24A CS3 CS2 HS21 109.470 3.000
24A CS3 CS2 CS1 111.000 3.000
24A HS22 CS2 HS21 107.900 3.000
24A HS22 CS2 CS1 109.470 3.000
24A HS21 CS2 CS1 109.470 3.000
24A CS4 CS5 HS51 109.470 3.000
24A CS4 CS5 HS52 109.470 3.000
24A CS4 CS5 CS6 111.000 3.000
24A HS51 CS5 HS52 107.900 3.000
24A HS51 CS5 CS6 109.470 3.000
24A HS52 CS5 CS6 109.470 3.000
24A CS5 CS6 HS61 109.470 3.000
24A CS5 CS6 HS62 109.470 3.000
24A CS5 CS6 CS1 111.000 3.000
24A HS61 CS6 HS62 107.900 3.000
24A HS61 CS6 CS1 109.470 3.000
24A HS62 CS6 CS1 109.470 3.000
24A CS6 CS1 HS1 108.340 3.000
24A CS6 CS1 NS1 109.470 3.000
24A CS6 CS1 CS2 109.470 3.000
24A HS1 CS1 NS1 109.470 3.000
24A HS1 CS1 CS2 108.340 3.000
24A NS1 CS1 CS2 109.470 3.000
24A CS1 NS1 HS12 120.000 3.000
24A CS1 NS1 HS11 120.000 3.000
24A HS12 NS1 HS11 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
24A var_1 OB3 PB OB1 HB1 179.941 20.000 1
24A var_2 OB3 PB OB2 HB2 60.019 20.000 1
24A var_3 OB3 PB CAB PA -59.991 20.000 1
24A var_4 PB CAB PA CR4 -179.990 20.000 1
24A var_5 CAB PA OA1 HA1 -60.066 20.000 1
24A var_6 CAB PA CR4 CR5 -89.986 20.000 1
24A CONST_1 PA CR4 CR3 CR2 180.000 0.000 0
24A CONST_2 CR4 CR3 CR2 CR1 0.000 0.000 0
24A CONST_3 PA CR4 CR5 CR6 180.000 0.000 0
24A CONST_4 CR4 CR5 CR6 CR1 0.000 0.000 0
24A CONST_5 CR5 CR6 CR1 N6A 180.000 0.000 0
24A CONST_6 CR6 CR1 CR2 CR3 0.000 0.000 0
24A var_7 CR6 CR1 N6A C6A 147.067 20.000 1
24A var_8 CR1 N6A C6A N1A -5.547 20.000 1
24A CONST_7 N6A C6A C5A N7A 0.000 0.000 0
24A CONST_8 C6A C5A C4A N9A 180.000 0.000 0
24A CONST_9 C5A C4A N3A C2A 0.000 0.000 0
24A CONST_10 C6A C5A N7A C8A 180.000 0.000 0
24A CONST_11 C5A N7A C8A N9A 0.000 0.000 0
24A CONST_12 N7A C8A N9A C1A 180.000 0.000 0
24A CONST_13 C8A N9A C4A C5A 0.000 0.000 0
24A var_9 C8A N9A C1A C0A -94.925 20.000 1
24A var_10 N9A C1A C0A H0A1 179.982 20.000 3
24A CONST_14 N6A C6A N1A C2A 180.000 0.000 0
24A CONST_15 C6A N1A C2A CS4 180.000 0.000 0
24A CONST_16 N1A C2A N3A C4A 0.000 0.000 0
24A var_11 N1A C2A CS4 CS5 59.965 20.000 1
24A var_12 C2A CS4 CS3 CS2 180.000 20.000 3
24A var_13 CS4 CS3 CS2 CS1 -60.000 20.000 3
24A var_14 C2A CS4 CS5 CS6 180.000 20.000 3
24A var_15 CS4 CS5 CS6 CS1 60.000 20.000 3
24A var_16 CS5 CS6 CS1 NS1 60.000 20.000 3
24A var_17 CS6 CS1 CS2 CS3 60.000 20.000 3
24A var_18 CS6 CS1 NS1 HS11 59.978 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
24A chir_01 CS1 NS1 CS2 CS6 positiv
24A chir_02 CS4 C2A CS3 CS5 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
24A plan-1 N9A 0.020
24A plan-1 C1A 0.020
24A plan-1 C4A 0.020
24A plan-1 C8A 0.020
24A plan-1 N7A 0.020
24A plan-1 N3A 0.020
24A plan-1 C5A 0.020
24A plan-1 C2A 0.020
24A plan-1 N1A 0.020
24A plan-1 C6A 0.020
24A plan-1 CS4 0.020
24A plan-1 N6A 0.020
24A plan-1 H8A 0.020
24A plan-1 H6A 0.020
24A plan-2 N6A 0.020
24A plan-2 C6A 0.020
24A plan-2 CR1 0.020
24A plan-2 H6A 0.020
24A plan-3 CR1 0.020
24A plan-3 N6A 0.020
24A plan-3 CR2 0.020
24A plan-3 CR6 0.020
24A plan-3 CR3 0.020
24A plan-3 CR4 0.020
24A plan-3 CR5 0.020
24A plan-3 HR2 0.020
24A plan-3 HR3 0.020
24A plan-3 PA 0.020
24A plan-3 HR5 0.020
24A plan-3 HR6 0.020
24A plan-3 H6A 0.020
24A plan-4 NS1 0.020
24A plan-4 CS1 0.020
24A plan-4 HS11 0.020
24A plan-4 HS12 0.020
# ------------------------------------------------------
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