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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
LN1 LN1 '(3R)-4-{[(3,4-dihydroxyphenyl)acetyl' non-polymer 55 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LN1
#
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
LN1 OAD O O -0.500 0.000 0.000 0.000
LN1 CAX C C 0.000 -0.312 1.211 0.021
LN1 CAS C CH2 0.000 0.758 2.262 0.183
LN1 HAS H H 0.000 0.561 2.845 1.085
LN1 HASA H H 0.000 0.752 2.923 -0.686
LN1 CAY C CR6 0.000 2.104 1.594 0.299
LN1 CAM C CR16 0.000 2.849 1.342 -0.838
LN1 HAM H H 0.000 2.465 1.625 -1.809
LN1 CAN C CR16 0.000 4.084 0.729 -0.737
LN1 HAN H H 0.000 4.665 0.531 -1.629
LN1 CAZ C CR6 0.000 4.578 0.368 0.506
LN1 OAH O OH1 0.000 5.794 -0.234 0.607
LN1 HOAH H H 0.000 6.480 0.440 0.710
LN1 CBA C CR6 0.000 3.826 0.617 1.650
LN1 OAI O OH1 0.000 4.305 0.259 2.872
LN1 HOAI H H 0.000 4.021 -0.642 3.077
LN1 CAQ C CR16 0.000 2.588 1.230 1.541
LN1 HAQ H H 0.000 2.001 1.425 2.430
LN1 OAV O O2 -0.500 -1.510 1.551 -0.094
LN1 CG1 C CH2 0.000 -2.572 0.511 -0.255
LN1 HG1 H H 0.000 -2.534 -0.145 0.617
LN1 HG1A H H 0.000 -2.342 -0.066 -1.153
LN1 C2 C CT 0.000 -3.973 1.116 -0.380
LN1 CG2 C CH3 0.000 -4.024 2.035 -1.603
LN1 HG2B H H 0.000 -3.312 2.812 -1.492
LN1 HG2A H H 0.000 -3.803 1.476 -2.475
LN1 HG2 H H 0.000 -4.993 2.455 -1.690
LN1 S1 S S3 0.000 -4.352 2.074 1.113
LN1 O13 O O 0.000 -5.729 2.423 1.115
LN1 O12 O OH1 0.000 -4.261 1.033 2.220
LN1 HO12 H H 0.000 -4.426 1.320 3.106
LN1 C3 C CH1 0.000 -5.000 -0.006 -0.541
LN1 H3 H H 0.000 -5.025 -0.613 0.374
LN1 C3A C C 0.000 -4.615 -0.876 -1.710
LN1 O3B O OC -0.500 -5.396 -1.002 -2.680
LN1 O3A O OC -0.500 -3.515 -1.471 -1.711
LN1 N4 N NH1 0.000 -6.328 0.577 -0.780
LN1 HN4 H H 0.000 -6.488 1.498 -1.162
LN1 C5 C CR5 0.000 -7.328 -0.303 -0.412
LN1 C6 C CR5 0.000 -8.691 -0.011 -0.346
LN1 C7 C C1 0.000 -9.302 1.231 -0.643
LN1 H7 H H 0.000 -8.699 2.069 -0.950
LN1 O8 O O 0.000 -10.507 1.353 -0.551
LN1 ND2 N NR56 0.000 -7.154 -1.601 -0.049
LN1 CG C CR56 0.000 -8.392 -2.155 0.243
LN1 C9 C CR15 0.000 -9.351 -1.199 0.067
LN1 H9 H H 0.000 -10.416 -1.323 0.216
LN1 CE2 C CR16 0.000 -6.017 -2.373 0.054
LN1 HE2 H H 0.000 -5.051 -1.939 -0.175
LN1 CZ C CR16 0.000 -6.093 -3.660 0.434
LN1 HZ H H 0.000 -5.189 -4.251 0.510
LN1 CE1 C CR16 0.000 -7.340 -4.248 0.737
LN1 HE1 H H 0.000 -7.390 -5.285 1.043
LN1 CD1 C CR16 0.000 -8.475 -3.511 0.644
LN1 HD1 H H 0.000 -9.435 -3.955 0.875
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
LN1 OAD n/a CAX START
LN1 CAX OAD OAV .
LN1 CAS CAX CAY .
LN1 HAS CAS . .
LN1 HASA CAS . .
LN1 CAY CAS CAM .
LN1 CAM CAY CAN .
LN1 HAM CAM . .
LN1 CAN CAM CAZ .
LN1 HAN CAN . .
LN1 CAZ CAN CBA .
LN1 OAH CAZ HOAH .
LN1 HOAH OAH . .
LN1 CBA CAZ CAQ .
LN1 OAI CBA HOAI .
LN1 HOAI OAI . .
LN1 CAQ CBA HAQ .
LN1 HAQ CAQ . .
LN1 OAV CAX CG1 .
LN1 CG1 OAV C2 .
LN1 HG1 CG1 . .
LN1 HG1A CG1 . .
LN1 C2 CG1 C3 .
LN1 CG2 C2 HG2 .
LN1 HG2B CG2 . .
LN1 HG2A CG2 . .
LN1 HG2 CG2 . .
LN1 S1 C2 O12 .
LN1 O13 S1 . .
LN1 O12 S1 HO12 .
LN1 HO12 O12 . .
LN1 C3 C2 N4 .
LN1 H3 C3 . .
LN1 C3A C3 O3A .
LN1 O3B C3A . .
LN1 O3A C3A . .
LN1 N4 C3 C5 .
LN1 HN4 N4 . .
LN1 C5 N4 ND2 .
LN1 C6 C5 C7 .
LN1 C7 C6 O8 .
LN1 H7 C7 . .
LN1 O8 C7 . .
LN1 ND2 C5 CE2 .
LN1 CG ND2 C9 .
LN1 C9 CG H9 .
LN1 H9 C9 . .
LN1 CE2 ND2 CZ .
LN1 HE2 CE2 . .
LN1 CZ CE2 CE1 .
LN1 HZ CZ . .
LN1 CE1 CZ CD1 .
LN1 HE1 CE1 . .
LN1 CD1 CE1 HD1 .
LN1 HD1 CD1 . END
LN1 C6 C9 . ADD
LN1 CG CD1 . ADD
LN1 CAY CAQ . 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
LN1 O8 C7 double 1.220 0.020
LN1 H7 C7 single 1.077 0.020
LN1 C7 C6 single 1.483 0.020
LN1 C6 C9 single 1.387 0.020
LN1 H9 C9 single 1.083 0.020
LN1 C9 CG double 1.440 0.020
LN1 CG CD1 single 1.390 0.020
LN1 HD1 CD1 single 1.083 0.020
LN1 CD1 CE1 double 1.390 0.020
LN1 HE1 CE1 single 1.083 0.020
LN1 CE1 CZ single 1.390 0.020
LN1 HZ CZ single 1.083 0.020
LN1 CZ CE2 double 1.390 0.020
LN1 CE2 ND2 single 1.337 0.020
LN1 HE2 CE2 single 1.083 0.020
LN1 CG ND2 single 1.337 0.020
LN1 C6 C5 double 1.490 0.020
LN1 ND2 C5 single 1.337 0.020
LN1 C5 N4 single 1.350 0.020
LN1 HN4 N4 single 1.010 0.020
LN1 N4 C3 single 1.450 0.020
LN1 C3A C3 single 1.500 0.020
LN1 H3 C3 single 1.099 0.020
LN1 O3A C3A deloc 1.250 0.020
LN1 O3B C3A deloc 1.250 0.020
LN1 C3 C2 single 1.524 0.020
LN1 CG2 C2 single 1.524 0.020
LN1 S1 C2 single 1.707 0.020
LN1 O12 S1 single 1.679 0.020
LN1 HO12 O12 single 0.967 0.020
LN1 O13 S1 double 1.480 0.020
LN1 HG2 CG2 single 1.059 0.020
LN1 HG2A CG2 single 1.059 0.020
LN1 HG2B CG2 single 1.059 0.020
LN1 C2 CG1 single 1.524 0.020
LN1 CG1 OAV single 1.426 0.020
LN1 HG1 CG1 single 1.092 0.020
LN1 HG1A CG1 single 1.092 0.020
LN1 OAV CAX deloc 1.454 0.020
LN1 CAX OAD deloc 1.220 0.020
LN1 CAS CAX single 1.510 0.020
LN1 HAS CAS single 1.092 0.020
LN1 HASA CAS single 1.092 0.020
LN1 CAY CAS single 1.511 0.020
LN1 CAM CAY single 1.390 0.020
LN1 CAY CAQ double 1.390 0.020
LN1 HAQ CAQ single 1.083 0.020
LN1 HAM CAM single 1.083 0.020
LN1 CAN CAM double 1.390 0.020
LN1 HAN CAN single 1.083 0.020
LN1 CAZ CAN single 1.390 0.020
LN1 OAH CAZ single 1.362 0.020
LN1 HOAH OAH single 0.967 0.020
LN1 CAQ CBA single 1.390 0.020
LN1 CBA CAZ double 1.487 0.020
LN1 OAI CBA single 1.362 0.020
LN1 HOAI OAI single 0.967 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
LN1 OAD CAX CAS 120.500 3.000
LN1 OAD CAX OAV 119.000 3.000
LN1 CAS CAX OAV 120.000 3.000
LN1 CAX CAS HAS 109.470 3.000
LN1 CAX CAS HASA 109.470 3.000
LN1 CAX CAS CAY 109.470 3.000
LN1 HAS CAS HASA 107.900 3.000
LN1 HAS CAS CAY 109.470 3.000
LN1 HASA CAS CAY 109.470 3.000
LN1 CAS CAY CAM 120.000 3.000
LN1 CAS CAY CAQ 120.000 3.000
LN1 CAM CAY CAQ 120.000 3.000
LN1 CAY CAM HAM 120.000 3.000
LN1 CAY CAM CAN 120.000 3.000
LN1 HAM CAM CAN 120.000 3.000
LN1 CAM CAN HAN 120.000 3.000
LN1 CAM CAN CAZ 120.000 3.000
LN1 HAN CAN CAZ 120.000 3.000
LN1 CAN CAZ OAH 120.000 3.000
LN1 CAN CAZ CBA 120.000 3.000
LN1 OAH CAZ CBA 120.000 3.000
LN1 CAZ OAH HOAH 109.470 3.000
LN1 CAZ CBA OAI 120.000 3.000
LN1 CAZ CBA CAQ 120.000 3.000
LN1 OAI CBA CAQ 120.000 3.000
LN1 CBA OAI HOAI 109.470 3.000
LN1 CBA CAQ HAQ 120.000 3.000
LN1 CBA CAQ CAY 120.000 3.000
LN1 HAQ CAQ CAY 120.000 3.000
LN1 CAX OAV CG1 120.000 3.000
LN1 OAV CG1 HG1 109.470 3.000
LN1 OAV CG1 HG1A 109.470 3.000
LN1 OAV CG1 C2 109.500 3.000
LN1 HG1 CG1 HG1A 107.900 3.000
LN1 HG1 CG1 C2 109.470 3.000
LN1 HG1A CG1 C2 109.470 3.000
LN1 CG1 C2 CG2 111.000 3.000
LN1 CG1 C2 S1 109.500 3.000
LN1 CG1 C2 C3 111.000 3.000
LN1 CG2 C2 S1 109.500 3.000
LN1 CG2 C2 C3 111.000 3.000
LN1 S1 C2 C3 109.500 3.000
LN1 C2 CG2 HG2B 109.470 3.000
LN1 C2 CG2 HG2A 109.470 3.000
LN1 C2 CG2 HG2 109.470 3.000
LN1 HG2B CG2 HG2A 109.470 3.000
LN1 HG2B CG2 HG2 109.470 3.000
LN1 HG2A CG2 HG2 109.470 3.000
LN1 C2 S1 O13 109.475 3.000
LN1 C2 S1 O12 103.032 3.000
LN1 O13 S1 O12 102.999 3.000
LN1 S1 O12 HO12 120.000 3.000
LN1 C2 C3 H3 108.340 3.000
LN1 C2 C3 C3A 109.470 3.000
LN1 C2 C3 N4 110.000 3.000
LN1 H3 C3 C3A 108.810 3.000
LN1 H3 C3 N4 108.550 3.000
LN1 C3A C3 N4 111.600 3.000
LN1 C3 C3A O3B 118.500 3.000
LN1 C3 C3A O3A 118.500 3.000
LN1 O3B C3A O3A 123.000 3.000
LN1 C3 N4 HN4 118.500 3.000
LN1 C3 N4 C5 120.000 3.000
LN1 HN4 N4 C5 120.000 3.000
LN1 N4 C5 C6 108.000 3.000
LN1 N4 C5 ND2 108.000 3.000
LN1 C6 C5 ND2 108.000 3.000
LN1 C5 C6 C7 117.000 3.000
LN1 C5 C6 C9 108.000 3.000
LN1 C7 C6 C9 108.000 3.000
LN1 C6 C7 H7 120.000 3.000
LN1 C6 C7 O8 120.000 3.000
LN1 H7 C7 O8 123.000 3.000
LN1 C5 ND2 CG 108.000 3.000
LN1 C5 ND2 CE2 132.000 3.000
LN1 CG ND2 CE2 120.000 3.000
LN1 ND2 CG C9 108.000 3.000
LN1 ND2 CG CD1 120.000 3.000
LN1 C9 CG CD1 126.000 3.000
LN1 CG C9 H9 108.000 3.000
LN1 CG C9 C6 108.000 3.000
LN1 H9 C9 C6 126.000 3.000
LN1 ND2 CE2 HE2 120.000 3.000
LN1 ND2 CE2 CZ 120.000 3.000
LN1 HE2 CE2 CZ 120.000 3.000
LN1 CE2 CZ HZ 120.000 3.000
LN1 CE2 CZ CE1 120.000 3.000
LN1 HZ CZ CE1 120.000 3.000
LN1 CZ CE1 HE1 120.000 3.000
LN1 CZ CE1 CD1 120.000 3.000
LN1 HE1 CE1 CD1 120.000 3.000
LN1 CE1 CD1 HD1 120.000 3.000
LN1 CE1 CD1 CG 120.000 3.000
LN1 HD1 CD1 CG 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
LN1 var_1 OAD CAX CAS CAY -0.065 20.000 3
LN1 var_2 CAX CAS CAY CAM 90.078 20.000 2
LN1 CONST_1 CAS CAY CAQ CBA 180.000 0.000 0
LN1 CONST_2 CAS CAY CAM CAN 180.000 0.000 0
LN1 CONST_3 CAY CAM CAN CAZ 0.000 0.000 0
LN1 CONST_4 CAM CAN CAZ CBA 0.000 0.000 0
LN1 var_3 CAN CAZ OAH HOAH 90.004 20.000 1
LN1 CONST_5 CAN CAZ CBA CAQ 0.000 0.000 0
LN1 var_4 CAZ CBA OAI HOAI -89.984 20.000 1
LN1 CONST_6 CAZ CBA CAQ CAY 0.000 0.000 0
LN1 var_5 OAD CAX OAV CG1 0.072 20.000 1
LN1 var_6 CAX OAV CG1 C2 179.977 20.000 1
LN1 var_7 OAV CG1 C2 C3 179.987 20.000 1
LN1 var_8 CG1 C2 CG2 HG2 -179.966 20.000 1
LN1 var_9 CG1 C2 S1 O12 -60.005 20.000 1
LN1 var_10 C2 S1 O12 HO12 -179.988 20.000 1
LN1 var_11 CG1 C2 C3 N4 -175.029 20.000 1
LN1 var_12 C2 C3 C3A O3A 60.048 20.000 3
LN1 var_13 C2 C3 N4 C5 -156.225 20.000 3
LN1 var_14 C3 N4 C5 ND2 -8.474 20.000 1
LN1 CONST_7 N4 C5 C6 C7 0.000 0.000 0
LN1 CONST_8 C5 C6 C9 CG 0.000 0.000 0
LN1 var_15 C5 C6 C7 O8 179.684 20.000 1
LN1 CONST_9 N4 C5 ND2 CE2 0.000 0.000 0
LN1 CONST_10 C5 ND2 CG C9 0.000 0.000 0
LN1 CONST_11 ND2 CG CD1 CE1 0.000 0.000 0
LN1 CONST_12 ND2 CG C9 C6 0.000 0.000 0
LN1 CONST_13 C5 ND2 CE2 CZ 180.000 0.000 0
LN1 CONST_14 ND2 CE2 CZ CE1 0.000 0.000 0
LN1 CONST_15 CE2 CZ CE1 CD1 0.000 0.000 0
LN1 CONST_16 CZ CE1 CD1 CG 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
LN1 chir_01 C3 N4 C3A C2 negativ
LN1 chir_02 C2 C3 S1 CG2 positiv
LN1 chir_03 S1 C2 O12 O13 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
LN1 plan-1 C7 0.020
LN1 plan-1 O8 0.020
LN1 plan-1 C6 0.020
LN1 plan-1 H7 0.020
LN1 plan-2 C6 0.020
LN1 plan-2 C7 0.020
LN1 plan-2 C9 0.020
LN1 plan-2 C5 0.020
LN1 plan-2 CG 0.020
LN1 plan-2 H9 0.020
LN1 plan-2 CD1 0.020
LN1 plan-2 ND2 0.020
LN1 plan-2 CE1 0.020
LN1 plan-2 CZ 0.020
LN1 plan-2 CE2 0.020
LN1 plan-2 HD1 0.020
LN1 plan-2 HE1 0.020
LN1 plan-2 HZ 0.020
LN1 plan-2 HE2 0.020
LN1 plan-2 N4 0.020
LN1 plan-2 H7 0.020
LN1 plan-2 HN4 0.020
LN1 plan-3 N4 0.020
LN1 plan-3 C5 0.020
LN1 plan-3 C3 0.020
LN1 plan-3 HN4 0.020
LN1 plan-4 C3A 0.020
LN1 plan-4 C3 0.020
LN1 plan-4 O3A 0.020
LN1 plan-4 O3B 0.020
LN1 plan-5 CAX 0.020
LN1 plan-5 OAV 0.020
LN1 plan-5 OAD 0.020
LN1 plan-5 CAS 0.020
LN1 plan-6 CAY 0.020
LN1 plan-6 CAS 0.020
LN1 plan-6 CAQ 0.020
LN1 plan-6 CAM 0.020
LN1 plan-6 CAN 0.020
LN1 plan-6 CAZ 0.020
LN1 plan-6 CBA 0.020
LN1 plan-6 HAQ 0.020
LN1 plan-6 HAM 0.020
LN1 plan-6 HAN 0.020
LN1 plan-6 OAH 0.020
LN1 plan-6 OAI 0.020
# ------------------------------------------------------
|
