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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
A27 A27 'N-[6-(4-hydroxyphenyl)-5-phenyl-1H-i' non-polymer 49 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A27
#
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
A27 O46 O O 0.000 0.000 0.000 0.000
A27 C35 C C 0.000 -0.547 -1.080 0.067
A27 C36 C CH2 0.000 0.278 -2.339 0.149
A27 H36 H H 0.000 0.047 -2.981 -0.704
A27 H36A H H 0.000 0.045 -2.868 1.075
A27 C37 C CH2 0.000 1.764 -1.976 0.127
A27 H37 H H 0.000 1.994 -1.334 0.980
A27 H37A H H 0.000 1.996 -1.446 -0.799
A27 C40 C CH3 0.000 2.602 -3.254 0.209
A27 H40B H H 0.000 2.378 -3.771 1.107
A27 H40A H H 0.000 2.381 -3.879 -0.619
A27 H40 H H 0.000 3.633 -3.006 0.195
A27 N34 N NH1 0.000 -1.893 -1.156 0.071
A27 HN34 H H 0.000 -2.348 -2.056 0.129
A27 C33 C CR5 0.000 -2.659 0.013 -0.004
A27 C16 C CR56 0.000 -4.121 0.087 -0.010
A27 C17 C CR16 0.000 -5.136 -0.870 0.055
A27 H17 H H 0.000 -4.888 -1.922 0.131
A27 C12 C CR6 0.000 -6.461 -0.470 0.023
A27 C3 C CR6 0.000 -7.542 -1.483 0.086
A27 C2 C CR16 0.000 -7.517 -2.586 -0.765
A27 H2 H H 0.000 -6.708 -2.706 -1.476
A27 C4 C CR16 0.000 -8.586 -1.336 0.998
A27 H4 H H 0.000 -8.610 -0.481 1.662
A27 C5 C CR16 0.000 -9.589 -2.282 1.052
A27 H5 H H 0.000 -10.398 -2.171 1.763
A27 C6 C CR16 0.000 -9.562 -3.372 0.201
A27 H6 H H 0.000 -10.355 -4.109 0.242
A27 C1 C CR16 0.000 -8.526 -3.526 -0.702
A27 H1 H H 0.000 -8.506 -4.386 -1.360
A27 N32 N NRD5 0.000 -2.199 1.232 -0.081
A27 N31 N NR15 0.000 -3.259 2.144 -0.140
A27 HN31 H H 0.000 -3.162 3.177 -0.206
A27 C15 C CR56 0.000 -4.446 1.457 -0.098
A27 C14 C CR16 0.000 -5.779 1.852 -0.124
A27 H14 H H 0.000 -6.031 2.904 -0.190
A27 C13 C CR6 0.000 -6.785 0.900 -0.065
A27 C20 C CR6 0.000 -8.204 1.323 -0.093
A27 C25 C CR16 0.000 -8.653 2.323 0.770
A27 H25 H H 0.000 -7.965 2.788 1.465
A27 C24 C CR16 0.000 -9.974 2.717 0.736
A27 H24 H H 0.000 -10.321 3.500 1.399
A27 C23 C CR6 0.000 -10.859 2.112 -0.146
A27 O30 O OH1 0.000 -12.161 2.500 -0.171
A27 HO30 H H 0.000 -12.669 1.963 0.452
A27 C22 C CR16 0.000 -10.417 1.113 -1.002
A27 H22 H H 0.000 -11.110 0.644 -1.689
A27 C21 C CR16 0.000 -9.096 0.718 -0.978
A27 H21 H H 0.000 -8.752 -0.062 -1.646
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
A27 O46 n/a C35 START
A27 C35 O46 N34 .
A27 C36 C35 C37 .
A27 H36 C36 . .
A27 H36A C36 . .
A27 C37 C36 C40 .
A27 H37 C37 . .
A27 H37A C37 . .
A27 C40 C37 H40 .
A27 H40B C40 . .
A27 H40A C40 . .
A27 H40 C40 . .
A27 N34 C35 C33 .
A27 HN34 N34 . .
A27 C33 N34 N32 .
A27 C16 C33 C17 .
A27 C17 C16 C12 .
A27 H17 C17 . .
A27 C12 C17 C3 .
A27 C3 C12 C4 .
A27 C2 C3 H2 .
A27 H2 C2 . .
A27 C4 C3 C5 .
A27 H4 C4 . .
A27 C5 C4 C6 .
A27 H5 C5 . .
A27 C6 C5 C1 .
A27 H6 C6 . .
A27 C1 C6 H1 .
A27 H1 C1 . .
A27 N32 C33 N31 .
A27 N31 N32 C15 .
A27 HN31 N31 . .
A27 C15 N31 C14 .
A27 C14 C15 C13 .
A27 H14 C14 . .
A27 C13 C14 C20 .
A27 C20 C13 C25 .
A27 C25 C20 C24 .
A27 H25 C25 . .
A27 C24 C25 C23 .
A27 H24 C24 . .
A27 C23 C24 C22 .
A27 O30 C23 HO30 .
A27 HO30 O30 . .
A27 C22 C23 C21 .
A27 H22 C22 . .
A27 C21 C22 H21 .
A27 H21 C21 . END
A27 C1 C2 . ADD
A27 C12 C13 . ADD
A27 C15 C16 . ADD
A27 C20 C21 . 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
A27 C1 C2 double 1.390 0.020
A27 C1 C6 single 1.390 0.020
A27 H1 C1 single 1.083 0.020
A27 C2 C3 single 1.390 0.020
A27 H2 C2 single 1.083 0.020
A27 C3 C12 single 1.487 0.020
A27 C4 C3 double 1.390 0.020
A27 C5 C4 single 1.390 0.020
A27 H4 C4 single 1.083 0.020
A27 C6 C5 double 1.390 0.020
A27 H5 C5 single 1.083 0.020
A27 H6 C6 single 1.083 0.020
A27 C12 C13 double 1.487 0.020
A27 C12 C17 single 1.390 0.020
A27 C13 C14 single 1.390 0.020
A27 C20 C13 single 1.487 0.020
A27 C14 C15 double 1.390 0.020
A27 H14 C14 single 1.083 0.020
A27 C15 N31 single 1.340 0.020
A27 C15 C16 single 1.490 0.020
A27 C16 C33 single 1.490 0.020
A27 C17 C16 double 1.390 0.020
A27 H17 C17 single 1.083 0.020
A27 C20 C21 double 1.390 0.020
A27 C25 C20 single 1.390 0.020
A27 C21 C22 single 1.390 0.020
A27 H21 C21 single 1.083 0.020
A27 C22 C23 double 1.390 0.020
A27 H22 C22 single 1.083 0.020
A27 O30 C23 single 1.362 0.020
A27 C23 C24 single 1.390 0.020
A27 C24 C25 double 1.390 0.020
A27 H24 C24 single 1.083 0.020
A27 H25 C25 single 1.083 0.020
A27 HO30 O30 single 0.967 0.020
A27 N31 N32 single 1.402 0.020
A27 N32 C33 double 1.350 0.020
A27 C33 N34 single 1.350 0.020
A27 N34 C35 single 1.330 0.020
A27 HN34 N34 single 1.010 0.020
A27 C36 C35 single 1.510 0.020
A27 C35 O46 double 1.220 0.020
A27 C37 C36 single 1.524 0.020
A27 H36 C36 single 1.092 0.020
A27 H36A C36 single 1.092 0.020
A27 C40 C37 single 1.513 0.020
A27 H37 C37 single 1.092 0.020
A27 H37A C37 single 1.092 0.020
A27 H40 C40 single 1.059 0.020
A27 H40A C40 single 1.059 0.020
A27 H40B C40 single 1.059 0.020
A27 HN31 N31 single 1.040 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
A27 O46 C35 C36 120.500 3.000
A27 O46 C35 N34 123.000 3.000
A27 C36 C35 N34 116.500 3.000
A27 C35 C36 H36 109.470 3.000
A27 C35 C36 H36A 109.470 3.000
A27 C35 C36 C37 109.470 3.000
A27 H36 C36 H36A 107.900 3.000
A27 H36 C36 C37 109.470 3.000
A27 H36A C36 C37 109.470 3.000
A27 C36 C37 H37 109.470 3.000
A27 C36 C37 H37A 109.470 3.000
A27 C36 C37 C40 111.000 3.000
A27 H37 C37 H37A 107.900 3.000
A27 H37 C37 C40 109.470 3.000
A27 H37A C37 C40 109.470 3.000
A27 C37 C40 H40B 109.470 3.000
A27 C37 C40 H40A 109.470 3.000
A27 C37 C40 H40 109.470 3.000
A27 H40B C40 H40A 109.470 3.000
A27 H40B C40 H40 109.470 3.000
A27 H40A C40 H40 109.470 3.000
A27 C35 N34 HN34 120.000 3.000
A27 C35 N34 C33 120.000 3.000
A27 HN34 N34 C33 120.000 3.000
A27 N34 C33 C16 108.000 3.000
A27 N34 C33 N32 108.000 3.000
A27 C16 C33 N32 108.000 3.000
A27 C33 C16 C17 126.000 3.000
A27 C33 C16 C15 108.000 3.000
A27 C17 C16 C15 120.000 3.000
A27 C16 C17 H17 120.000 3.000
A27 C16 C17 C12 120.000 3.000
A27 H17 C17 C12 120.000 3.000
A27 C17 C12 C3 120.000 3.000
A27 C17 C12 C13 120.000 3.000
A27 C3 C12 C13 120.000 3.000
A27 C12 C3 C2 120.000 3.000
A27 C12 C3 C4 120.000 3.000
A27 C2 C3 C4 120.000 3.000
A27 C3 C2 H2 120.000 3.000
A27 C3 C2 C1 120.000 3.000
A27 H2 C2 C1 120.000 3.000
A27 C3 C4 H4 120.000 3.000
A27 C3 C4 C5 120.000 3.000
A27 H4 C4 C5 120.000 3.000
A27 C4 C5 H5 120.000 3.000
A27 C4 C5 C6 120.000 3.000
A27 H5 C5 C6 120.000 3.000
A27 C5 C6 H6 120.000 3.000
A27 C5 C6 C1 120.000 3.000
A27 H6 C6 C1 120.000 3.000
A27 C6 C1 H1 120.000 3.000
A27 C6 C1 C2 120.000 3.000
A27 H1 C1 C2 120.000 3.000
A27 C33 N32 N31 108.000 3.000
A27 N32 N31 HN31 108.000 3.000
A27 N32 N31 C15 108.000 3.000
A27 HN31 N31 C15 126.000 3.000
A27 N31 C15 C14 132.000 3.000
A27 N31 C15 C16 108.000 3.000
A27 C14 C15 C16 120.000 3.000
A27 C15 C14 H14 120.000 3.000
A27 C15 C14 C13 120.000 3.000
A27 H14 C14 C13 120.000 3.000
A27 C14 C13 C20 120.000 3.000
A27 C14 C13 C12 120.000 3.000
A27 C20 C13 C12 120.000 3.000
A27 C13 C20 C25 120.000 3.000
A27 C13 C20 C21 120.000 3.000
A27 C25 C20 C21 120.000 3.000
A27 C20 C25 H25 120.000 3.000
A27 C20 C25 C24 120.000 3.000
A27 H25 C25 C24 120.000 3.000
A27 C25 C24 H24 120.000 3.000
A27 C25 C24 C23 120.000 3.000
A27 H24 C24 C23 120.000 3.000
A27 C24 C23 O30 120.000 3.000
A27 C24 C23 C22 120.000 3.000
A27 O30 C23 C22 120.000 3.000
A27 C23 O30 HO30 109.470 3.000
A27 C23 C22 H22 120.000 3.000
A27 C23 C22 C21 120.000 3.000
A27 H22 C22 C21 120.000 3.000
A27 C22 C21 H21 120.000 3.000
A27 C22 C21 C20 120.000 3.000
A27 H21 C21 C20 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
A27 var_1 O46 C35 C36 C37 -0.035 20.000 3
A27 var_2 C35 C36 C37 C40 -179.957 20.000 3
A27 var_3 C36 C37 C40 H40 -179.956 20.000 3
A27 CONST_1 O46 C35 N34 C33 0.000 0.000 0
A27 var_4 C35 N34 C33 N32 -0.088 20.000 1
A27 CONST_2 N34 C33 C16 C17 0.000 0.000 0
A27 CONST_3 C33 C16 C17 C12 180.000 0.000 0
A27 CONST_4 C16 C17 C12 C3 180.000 0.000 0
A27 CONST_5 C17 C12 C13 C14 0.000 0.000 0
A27 CONST_6 C17 C12 C3 C4 180.000 0.000 0
A27 CONST_7 C12 C3 C2 C1 180.000 0.000 0
A27 CONST_8 C12 C3 C4 C5 180.000 0.000 0
A27 CONST_9 C3 C4 C5 C6 0.000 0.000 0
A27 CONST_10 C4 C5 C6 C1 0.000 0.000 0
A27 CONST_11 C5 C6 C1 C2 0.000 0.000 0
A27 CONST_12 C6 C1 C2 C3 0.000 0.000 0
A27 CONST_13 N34 C33 N32 N31 180.000 0.000 0
A27 CONST_14 C33 N32 N31 C15 0.000 0.000 0
A27 CONST_15 N32 N31 C15 C14 180.000 0.000 0
A27 CONST_16 N31 C15 C16 C33 0.000 0.000 0
A27 CONST_17 N31 C15 C14 C13 180.000 0.000 0
A27 CONST_18 C15 C14 C13 C20 180.000 0.000 0
A27 CONST_19 C14 C13 C20 C25 0.000 0.000 0
A27 CONST_20 C13 C20 C21 C22 180.000 0.000 0
A27 CONST_21 C13 C20 C25 C24 180.000 0.000 0
A27 CONST_22 C20 C25 C24 C23 0.000 0.000 0
A27 CONST_23 C25 C24 C23 C22 0.000 0.000 0
A27 var_5 C24 C23 O30 HO30 -90.075 20.000 1
A27 CONST_24 C24 C23 C22 C21 0.000 0.000 0
A27 CONST_25 C23 C22 C21 C20 0.000 0.000 0
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
A27 plan-1 C1 0.020
A27 plan-1 C2 0.020
A27 plan-1 C6 0.020
A27 plan-1 H1 0.020
A27 plan-1 C3 0.020
A27 plan-1 C4 0.020
A27 plan-1 C5 0.020
A27 plan-1 H2 0.020
A27 plan-1 C12 0.020
A27 plan-1 H4 0.020
A27 plan-1 H5 0.020
A27 plan-1 H6 0.020
A27 plan-2 C12 0.020
A27 plan-2 C3 0.020
A27 plan-2 C13 0.020
A27 plan-2 C17 0.020
A27 plan-2 C14 0.020
A27 plan-2 C20 0.020
A27 plan-2 C15 0.020
A27 plan-2 H14 0.020
A27 plan-2 C16 0.020
A27 plan-2 N31 0.020
A27 plan-2 N32 0.020
A27 plan-2 C33 0.020
A27 plan-2 H17 0.020
A27 plan-2 HN31 0.020
A27 plan-2 N34 0.020
A27 plan-2 HN34 0.020
A27 plan-3 C20 0.020
A27 plan-3 C13 0.020
A27 plan-3 C21 0.020
A27 plan-3 C25 0.020
A27 plan-3 C22 0.020
A27 plan-3 C23 0.020
A27 plan-3 C24 0.020
A27 plan-3 H21 0.020
A27 plan-3 H22 0.020
A27 plan-3 O30 0.020
A27 plan-3 H24 0.020
A27 plan-3 H25 0.020
A27 plan-4 N34 0.020
A27 plan-4 C33 0.020
A27 plan-4 C35 0.020
A27 plan-4 HN34 0.020
A27 plan-5 C35 0.020
A27 plan-5 N34 0.020
A27 plan-5 C36 0.020
A27 plan-5 O46 0.020
A27 plan-5 HN34 0.020
# ------------------------------------------------------
|
