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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
AC1 AC1 '6-METHYL-5-(4,5,6-TRIHYDROXY-3-HYDRO' non-polymer 45 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AC1
#
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
AC1 O1 O OH1 0.000 0.000 0.000 0.000
AC1 HO1 H H 0.000 0.691 0.236 0.633
AC1 C1 C CH1 0.000 -0.537 -1.280 0.339
AC1 H1 H H 0.000 0.264 -2.032 0.308
AC1 O5 O O2 0.000 -1.089 -1.229 1.653
AC1 C5A C CH1 0.000 -1.992 -0.127 1.699
AC1 HCA5 H H 0.000 -1.481 0.780 1.346
AC1 C6A C CH3 0.000 -2.464 0.085 3.139
AC1 H6A3 H H 0.000 -3.032 0.977 3.198
AC1 H6A2 H H 0.000 -3.065 -0.735 3.438
AC1 H6A1 H H 0.000 -1.624 0.158 3.780
AC1 C4A C CH1 0.000 -3.201 -0.410 0.804
AC1 HCA4 H H 0.000 -3.701 -1.329 1.140
AC1 C3A C CH1 0.000 -2.722 -0.584 -0.641
AC1 HCA3 H H 0.000 -2.316 0.368 -1.012
AC1 O3A O OH1 0.000 -3.815 -0.995 -1.465
AC1 HOA3 H H 0.000 -3.505 -1.117 -2.373
AC1 C2 C CH1 0.000 -1.626 -1.656 -0.667
AC1 HC2 H H 0.000 -2.058 -2.629 -0.394
AC1 O2 O OH1 0.000 -1.061 -1.733 -1.977
AC1 HO2 H H 0.000 -0.366 -2.405 -1.989
AC1 N4A N NH1 0.000 -4.142 0.716 0.879
AC1 HN4 H H 0.000 -3.907 1.692 0.993
AC1 C1B C CH1 0.000 -5.489 0.148 0.755
AC1 HCB1 H H 0.000 -5.436 -0.798 0.198
AC1 C2B C CH1 0.000 -6.386 1.131 -0.001
AC1 HCB2 H H 0.000 -6.085 1.168 -1.057
AC1 C3B C CH1 0.000 -7.837 0.645 0.103
AC1 HCB3 H H 0.000 -8.481 1.262 -0.539
AC1 O3B O OH1 0.000 -7.921 -0.722 -0.304
AC1 HOB3 H H 0.000 -8.834 -1.026 -0.221
AC1 O2B O OH1 0.000 -6.275 2.434 0.575
AC1 HO2B H H 0.000 -6.855 3.046 0.101
AC1 C7B C C1 0.000 -6.048 -0.109 2.123
AC1 HC7 H H 0.000 -5.396 -0.545 2.860
AC1 C5B C C 0.000 -7.265 0.159 2.472
AC1 C6B C CH2 0.000 -7.684 -0.168 3.881
AC1 HC61 H H 0.000 -8.513 -0.878 3.858
AC1 HC62 H H 0.000 -8.003 0.746 4.386
AC1 O6B O OH1 0.000 -6.581 -0.742 4.585
AC1 HO6B H H 0.000 -6.852 -0.952 5.490
AC1 C4 C CH1 0.000 -8.285 0.776 1.560
AC1 HC4 H H 0.000 -9.248 0.264 1.692
AC1 O4 O OH1 0.000 -8.435 2.158 1.885
AC1 HO4 H H 0.000 -8.728 2.243 2.802
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
AC1 O1 n/a C1 START
AC1 HO1 O1 . .
AC1 C1 O1 O5 .
AC1 H1 C1 . .
AC1 O5 C1 C5A .
AC1 C5A O5 C4A .
AC1 HCA5 C5A . .
AC1 C6A C5A H6A1 .
AC1 H6A3 C6A . .
AC1 H6A2 C6A . .
AC1 H6A1 C6A . .
AC1 C4A C5A N4A .
AC1 HCA4 C4A . .
AC1 C3A C4A C2 .
AC1 HCA3 C3A . .
AC1 O3A C3A HOA3 .
AC1 HOA3 O3A . .
AC1 C2 C3A O2 .
AC1 HC2 C2 . .
AC1 O2 C2 HO2 .
AC1 HO2 O2 . .
AC1 N4A C4A C1B .
AC1 HN4 N4A . .
AC1 C1B N4A C7B .
AC1 HCB1 C1B . .
AC1 C2B C1B O2B .
AC1 HCB2 C2B . .
AC1 C3B C2B O3B .
AC1 HCB3 C3B . .
AC1 O3B C3B HOB3 .
AC1 HOB3 O3B . .
AC1 O2B C2B HO2B .
AC1 HO2B O2B . .
AC1 C7B C1B C5B .
AC1 HC7 C7B . .
AC1 C5B C7B C4 .
AC1 C6B C5B O6B .
AC1 HC61 C6B . .
AC1 HC62 C6B . .
AC1 O6B C6B HO6B .
AC1 HO6B O6B . .
AC1 C4 C5B O4 .
AC1 HC4 C4 . .
AC1 O4 C4 HO4 .
AC1 HO4 O4 . END
AC1 C1 C2 . ADD
AC1 C4 C3B . 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
AC1 C1 C2 single 1.524 0.020
AC1 O5 C1 single 1.426 0.020
AC1 C1 O1 single 1.432 0.020
AC1 H1 C1 single 1.099 0.020
AC1 O2 C2 single 1.432 0.020
AC1 HO2 O2 single 0.967 0.020
AC1 C2 C3A single 1.524 0.020
AC1 HC2 C2 single 1.099 0.020
AC1 C4 C3B single 1.524 0.020
AC1 O4 C4 single 1.432 0.020
AC1 C4 C5B single 1.500 0.020
AC1 HC4 C4 single 1.099 0.020
AC1 O3A C3A single 1.432 0.020
AC1 C3A C4A single 1.524 0.020
AC1 HCA3 C3A single 1.099 0.020
AC1 HOA3 O3A single 0.967 0.020
AC1 N4A C4A single 1.450 0.020
AC1 C4A C5A single 1.524 0.020
AC1 HCA4 C4A single 1.099 0.020
AC1 C1B N4A single 1.450 0.020
AC1 HN4 N4A single 1.010 0.020
AC1 C5A O5 single 1.426 0.020
AC1 C6A C5A single 1.524 0.020
AC1 HCA5 C5A single 1.099 0.020
AC1 H6A1 C6A single 1.059 0.020
AC1 H6A2 C6A single 1.059 0.020
AC1 H6A3 C6A single 1.059 0.020
AC1 C2B C1B single 1.524 0.020
AC1 C7B C1B single 1.510 0.020
AC1 HCB1 C1B single 1.099 0.020
AC1 O2B C2B single 1.432 0.020
AC1 C3B C2B single 1.524 0.020
AC1 HCB2 C2B single 1.099 0.020
AC1 HO2B O2B single 0.967 0.020
AC1 O3B C3B single 1.432 0.020
AC1 HCB3 C3B single 1.099 0.020
AC1 HOB3 O3B single 0.967 0.020
AC1 HO4 O4 single 0.967 0.020
AC1 C5B C7B double 1.340 0.020
AC1 C6B C5B single 1.510 0.020
AC1 HC7 C7B single 1.077 0.020
AC1 O6B C6B single 1.432 0.020
AC1 HC61 C6B single 1.092 0.020
AC1 HC62 C6B single 1.092 0.020
AC1 HO6B O6B single 0.967 0.020
AC1 HO1 O1 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
AC1 HO1 O1 C1 109.470 3.000
AC1 O1 C1 H1 109.470 3.000
AC1 O1 C1 O5 109.470 3.000
AC1 O1 C1 C2 109.470 3.000
AC1 H1 C1 O5 109.470 3.000
AC1 H1 C1 C2 108.340 3.000
AC1 O5 C1 C2 109.470 3.000
AC1 C1 O5 C5A 111.800 3.000
AC1 O5 C5A HCA5 109.470 3.000
AC1 O5 C5A C6A 109.470 3.000
AC1 O5 C5A C4A 109.470 3.000
AC1 HCA5 C5A C6A 108.340 3.000
AC1 HCA5 C5A C4A 108.340 3.000
AC1 C6A C5A C4A 111.000 3.000
AC1 C5A C6A H6A3 109.470 3.000
AC1 C5A C6A H6A2 109.470 3.000
AC1 C5A C6A H6A1 109.470 3.000
AC1 H6A3 C6A H6A2 109.470 3.000
AC1 H6A3 C6A H6A1 109.470 3.000
AC1 H6A2 C6A H6A1 109.470 3.000
AC1 C5A C4A HCA4 108.340 3.000
AC1 C5A C4A C3A 111.000 3.000
AC1 C5A C4A N4A 110.000 3.000
AC1 HCA4 C4A C3A 108.340 3.000
AC1 HCA4 C4A N4A 108.550 3.000
AC1 C3A C4A N4A 110.000 3.000
AC1 C4A C3A HCA3 108.340 3.000
AC1 C4A C3A O3A 109.470 3.000
AC1 C4A C3A C2 111.000 3.000
AC1 HCA3 C3A O3A 109.470 3.000
AC1 HCA3 C3A C2 108.340 3.000
AC1 O3A C3A C2 109.470 3.000
AC1 C3A O3A HOA3 109.470 3.000
AC1 C3A C2 HC2 108.340 3.000
AC1 C3A C2 O2 109.470 3.000
AC1 C3A C2 C1 111.000 3.000
AC1 HC2 C2 O2 109.470 3.000
AC1 HC2 C2 C1 108.340 3.000
AC1 O2 C2 C1 109.470 3.000
AC1 C2 O2 HO2 109.470 3.000
AC1 C4A N4A HN4 118.500 3.000
AC1 C4A N4A C1B 120.000 3.000
AC1 HN4 N4A C1B 118.500 3.000
AC1 N4A C1B HCB1 108.550 3.000
AC1 N4A C1B C2B 110.000 3.000
AC1 N4A C1B C7B 111.600 3.000
AC1 HCB1 C1B C2B 108.340 3.000
AC1 HCB1 C1B C7B 108.810 3.000
AC1 C2B C1B C7B 109.470 3.000
AC1 C1B C2B HCB2 108.340 3.000
AC1 C1B C2B C3B 111.000 3.000
AC1 C1B C2B O2B 109.470 3.000
AC1 HCB2 C2B C3B 108.340 3.000
AC1 HCB2 C2B O2B 109.470 3.000
AC1 C3B C2B O2B 109.470 3.000
AC1 C2B C3B HCB3 108.340 3.000
AC1 C2B C3B O3B 109.470 3.000
AC1 C2B C3B C4 111.000 3.000
AC1 HCB3 C3B O3B 109.470 3.000
AC1 HCB3 C3B C4 108.340 3.000
AC1 O3B C3B C4 109.470 3.000
AC1 C3B O3B HOB3 109.470 3.000
AC1 C2B O2B HO2B 109.470 3.000
AC1 C1B C7B HC7 120.000 3.000
AC1 C1B C7B C5B 120.500 3.000
AC1 HC7 C7B C5B 120.000 3.000
AC1 C7B C5B C6B 120.000 3.000
AC1 C7B C5B C4 120.000 3.000
AC1 C6B C5B C4 120.000 3.000
AC1 C5B C6B HC61 109.470 3.000
AC1 C5B C6B HC62 109.470 3.000
AC1 C5B C6B O6B 109.500 3.000
AC1 HC61 C6B HC62 107.900 3.000
AC1 HC61 C6B O6B 109.470 3.000
AC1 HC62 C6B O6B 109.470 3.000
AC1 C6B O6B HO6B 109.470 3.000
AC1 C5B C4 HC4 108.810 3.000
AC1 C5B C4 O4 109.470 3.000
AC1 C5B C4 C3B 109.470 3.000
AC1 HC4 C4 O4 109.470 3.000
AC1 HC4 C4 C3B 108.340 3.000
AC1 O4 C4 C3B 109.470 3.000
AC1 C4 O4 HO4 109.470 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
AC1 var_1 HO1 O1 C1 O5 59.960 20.000 1
AC1 var_2 O1 C1 C2 C3A -60.000 20.000 3
AC1 var_3 O1 C1 O5 C5A 60.000 20.000 1
AC1 var_4 C1 O5 C5A C4A 60.000 20.000 1
AC1 var_5 O5 C5A C6A H6A1 52.546 20.000 3
AC1 var_6 O5 C5A C4A N4A 180.000 20.000 3
AC1 var_7 C5A C4A C3A C2 60.000 20.000 3
AC1 var_8 C4A C3A O3A HOA3 -179.134 20.000 1
AC1 var_9 C4A C3A C2 O2 180.000 20.000 3
AC1 var_10 C3A C2 O2 HO2 179.577 20.000 1
AC1 var_11 C5A C4A N4A C1B -146.216 20.000 3
AC1 var_12 C4A N4A C1B C7B 93.659 20.000 3
AC1 var_13 N4A C1B C2B O2B -60.000 20.000 3
AC1 var_14 C1B C2B C3B O3B -60.000 20.000 3
AC1 var_15 C2B C3B O3B HOB3 178.967 20.000 1
AC1 var_16 C1B C2B O2B HO2B -179.094 20.000 1
AC1 var_17 N4A C1B C7B C5B 150.000 20.000 1
AC1 var_18 C1B C7B C5B C4 0.000 20.000 1
AC1 var_19 C7B C5B C6B O6B 0.006 20.000 3
AC1 var_20 C5B C6B O6B HO6B -179.961 20.000 1
AC1 var_21 C7B C5B C4 O4 -90.000 20.000 3
AC1 var_22 C5B C4 C3B C2B -60.000 20.000 3
AC1 var_23 C5B C4 O4 HO4 -60.059 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
AC1 chir_01 C1 C2 O5 O1 positiv
AC1 chir_02 C2 C1 O2 C3A positiv
AC1 chir_03 C4 C3B O4 C5B positiv
AC1 chir_04 C3A C2 O3A C4A negativ
AC1 chir_05 C4A C3A N4A C5A positiv
AC1 chir_06 C5A C4A O5 C6A positiv
AC1 chir_07 C1B N4A C2B C7B positiv
AC1 chir_08 C2B C1B O2B C3B positiv
AC1 chir_09 C3B C4 C2B O3B 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
AC1 plan-1 N4A 0.020
AC1 plan-1 C4A 0.020
AC1 plan-1 C1B 0.020
AC1 plan-1 HN4 0.020
AC1 plan-2 C5B 0.020
AC1 plan-2 C4 0.020
AC1 plan-2 C7B 0.020
AC1 plan-2 C6B 0.020
AC1 plan-2 HC7 0.020
AC1 plan-3 C7B 0.020
AC1 plan-3 C1B 0.020
AC1 plan-3 C5B 0.020
AC1 plan-3 HC7 0.020
# ------------------------------------------------------
|
