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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
RAC RAC '4-(2-DIMETHYLCARBAMOYL-PHENYLCARBAMO' non-polymer 42 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RAC
#
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
RAC O5 O OC -0.500 0.000 0.000 0.000
RAC C18 C C 0.000 -0.770 0.882 -0.441
RAC O4 O OC -0.500 -0.327 2.021 -0.707
RAC C15 C CR6 0.000 -2.201 0.579 -0.648
RAC C14 C CR16 0.000 -2.698 -0.690 -0.352
RAC H14C H H 0.000 -2.035 -1.457 0.030
RAC C13 C CR16 0.000 -4.035 -0.967 -0.546
RAC H13C H H 0.000 -4.422 -1.952 -0.317
RAC C16 C CR16 0.000 -3.062 1.563 -1.138
RAC H16C H H 0.000 -2.683 2.552 -1.365
RAC C17 C CR16 0.000 -4.396 1.271 -1.333
RAC H17C H H 0.000 -5.064 2.031 -1.721
RAC C12 C CR6 0.000 -4.883 0.013 -1.033
RAC C11 C CH2 0.000 -6.343 -0.297 -1.243
RAC H111 H H 0.000 -6.459 -1.355 -1.486
RAC H112 H H 0.000 -6.728 0.308 -2.067
RAC O3 O O2 0.000 -7.081 0.007 -0.030
RAC C10 C C 0.000 -8.412 -0.192 0.015
RAC O2 O O 0.000 -8.995 -0.626 -0.959
RAC N2 N NH1 0.000 -9.097 0.090 1.141
RAC HN2 H H 0.000 -8.612 0.446 1.952
RAC C4 C CR6 0.000 -10.474 -0.111 1.186
RAC C5 C CR16 0.000 -11.242 0.052 0.040
RAC HC5 H H 0.000 -10.769 0.336 -0.892
RAC C6 C CR16 0.000 -12.607 -0.147 0.087
RAC HC6 H H 0.000 -13.202 -0.013 -0.808
RAC C1 C CR16 0.000 -13.220 -0.517 1.273
RAC HC1 H H 0.000 -14.292 -0.671 1.300
RAC C3 C CR6 0.000 -11.093 -0.491 2.386
RAC C2 C CR16 0.000 -12.475 -0.689 2.419
RAC HC2 H H 0.000 -12.959 -0.979 3.343
RAC C7 C C 0.000 -10.288 -0.675 3.608
RAC O1 O O 0.000 -9.349 -1.446 3.607
RAC N1 N N 0.000 -10.594 0.013 4.726
RAC C9 C CH3 0.000 -11.628 1.049 4.688
RAC HC93 H H 0.000 -12.447 0.755 5.293
RAC HC92 H H 0.000 -11.231 1.961 5.052
RAC HC91 H H 0.000 -11.960 1.184 3.690
RAC C8 C CH3 0.000 -9.891 -0.274 5.979
RAC HC83 H H 0.000 -10.050 -1.286 6.251
RAC HC82 H H 0.000 -8.852 -0.104 5.851
RAC HC81 H H 0.000 -10.258 0.358 6.746
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
RAC O5 n/a C18 START
RAC C18 O5 C15 .
RAC O4 C18 . .
RAC C15 C18 C16 .
RAC C14 C15 C13 .
RAC H14C C14 . .
RAC C13 C14 H13C .
RAC H13C C13 . .
RAC C16 C15 C17 .
RAC H16C C16 . .
RAC C17 C16 C12 .
RAC H17C C17 . .
RAC C12 C17 C11 .
RAC C11 C12 O3 .
RAC H111 C11 . .
RAC H112 C11 . .
RAC O3 C11 C10 .
RAC C10 O3 N2 .
RAC O2 C10 . .
RAC N2 C10 C4 .
RAC HN2 N2 . .
RAC C4 N2 C3 .
RAC C5 C4 C6 .
RAC HC5 C5 . .
RAC C6 C5 C1 .
RAC HC6 C6 . .
RAC C1 C6 HC1 .
RAC HC1 C1 . .
RAC C3 C4 C7 .
RAC C2 C3 HC2 .
RAC HC2 C2 . .
RAC C7 C3 N1 .
RAC O1 C7 . .
RAC N1 C7 C8 .
RAC C9 N1 HC91 .
RAC HC93 C9 . .
RAC HC92 C9 . .
RAC HC91 C9 . .
RAC C8 N1 HC81 .
RAC HC83 C8 . .
RAC HC82 C8 . .
RAC HC81 C8 . END
RAC C1 C2 . ADD
RAC C12 C13 . 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
RAC C1 C2 double 1.390 0.020
RAC C1 C6 single 1.390 0.020
RAC HC1 C1 single 1.083 0.020
RAC C2 C3 single 1.390 0.020
RAC HC2 C2 single 1.083 0.020
RAC C3 C4 double 1.487 0.020
RAC C7 C3 single 1.500 0.020
RAC C5 C4 single 1.390 0.020
RAC C4 N2 single 1.350 0.020
RAC C6 C5 double 1.390 0.020
RAC HC5 C5 single 1.083 0.020
RAC HC6 C6 single 1.083 0.020
RAC N1 C7 single 1.330 0.020
RAC O1 C7 double 1.220 0.020
RAC C8 N1 single 1.455 0.020
RAC C9 N1 single 1.455 0.020
RAC HC81 C8 single 1.059 0.020
RAC HC82 C8 single 1.059 0.020
RAC HC83 C8 single 1.059 0.020
RAC HC91 C9 single 1.059 0.020
RAC HC92 C9 single 1.059 0.020
RAC HC93 C9 single 1.059 0.020
RAC N2 C10 single 1.330 0.020
RAC HN2 N2 single 1.010 0.020
RAC O2 C10 double 1.220 0.020
RAC C10 O3 single 1.454 0.020
RAC O3 C11 single 1.426 0.020
RAC C11 C12 single 1.511 0.020
RAC H111 C11 single 1.092 0.020
RAC H112 C11 single 1.092 0.020
RAC C12 C13 double 1.390 0.020
RAC C12 C17 single 1.390 0.020
RAC C13 C14 single 1.390 0.020
RAC H13C C13 single 1.083 0.020
RAC C14 C15 double 1.390 0.020
RAC H14C C14 single 1.083 0.020
RAC C16 C15 single 1.390 0.020
RAC C15 C18 single 1.500 0.020
RAC C17 C16 double 1.390 0.020
RAC H16C C16 single 1.083 0.020
RAC H17C C17 single 1.083 0.020
RAC O4 C18 deloc 1.250 0.020
RAC C18 O5 deloc 1.250 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
RAC O5 C18 O4 123.000 3.000
RAC O5 C18 C15 120.000 3.000
RAC O4 C18 C15 120.000 3.000
RAC C18 C15 C14 120.000 3.000
RAC C18 C15 C16 120.000 3.000
RAC C14 C15 C16 120.000 3.000
RAC C15 C14 H14C 120.000 3.000
RAC C15 C14 C13 120.000 3.000
RAC H14C C14 C13 120.000 3.000
RAC C14 C13 H13C 120.000 3.000
RAC C14 C13 C12 120.000 3.000
RAC H13C C13 C12 120.000 3.000
RAC C15 C16 H16C 120.000 3.000
RAC C15 C16 C17 120.000 3.000
RAC H16C C16 C17 120.000 3.000
RAC C16 C17 H17C 120.000 3.000
RAC C16 C17 C12 120.000 3.000
RAC H17C C17 C12 120.000 3.000
RAC C17 C12 C11 120.000 3.000
RAC C17 C12 C13 120.000 3.000
RAC C11 C12 C13 120.000 3.000
RAC C12 C11 H111 109.470 3.000
RAC C12 C11 H112 109.470 3.000
RAC C12 C11 O3 109.470 3.000
RAC H111 C11 H112 107.900 3.000
RAC H111 C11 O3 109.470 3.000
RAC H112 C11 O3 109.470 3.000
RAC C11 O3 C10 120.000 3.000
RAC O3 C10 O2 119.000 3.000
RAC O3 C10 N2 118.000 3.000
RAC O2 C10 N2 123.000 3.000
RAC C10 N2 HN2 120.000 3.000
RAC C10 N2 C4 120.000 3.000
RAC HN2 N2 C4 120.000 3.000
RAC N2 C4 C5 120.000 3.000
RAC N2 C4 C3 120.000 3.000
RAC C5 C4 C3 120.000 3.000
RAC C4 C5 HC5 120.000 3.000
RAC C4 C5 C6 120.000 3.000
RAC HC5 C5 C6 120.000 3.000
RAC C5 C6 HC6 120.000 3.000
RAC C5 C6 C1 120.000 3.000
RAC HC6 C6 C1 120.000 3.000
RAC C6 C1 HC1 120.000 3.000
RAC C6 C1 C2 120.000 3.000
RAC HC1 C1 C2 120.000 3.000
RAC C4 C3 C2 120.000 3.000
RAC C4 C3 C7 120.000 3.000
RAC C2 C3 C7 120.000 3.000
RAC C3 C2 HC2 120.000 3.000
RAC C3 C2 C1 120.000 3.000
RAC HC2 C2 C1 120.000 3.000
RAC C3 C7 O1 120.500 3.000
RAC C3 C7 N1 120.000 3.000
RAC O1 C7 N1 123.000 3.000
RAC C7 N1 C9 127.000 3.000
RAC C7 N1 C8 127.000 3.000
RAC C9 N1 C8 120.000 3.000
RAC N1 C9 HC93 109.470 3.000
RAC N1 C9 HC92 109.470 3.000
RAC N1 C9 HC91 109.470 3.000
RAC HC93 C9 HC92 109.470 3.000
RAC HC93 C9 HC91 109.470 3.000
RAC HC92 C9 HC91 109.470 3.000
RAC N1 C8 HC83 109.470 3.000
RAC N1 C8 HC82 109.470 3.000
RAC N1 C8 HC81 109.470 3.000
RAC HC83 C8 HC82 109.470 3.000
RAC HC83 C8 HC81 109.470 3.000
RAC HC82 C8 HC81 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
RAC var_1 O5 C18 C15 C16 179.922 20.000 1
RAC CONST_1 C18 C15 C14 C13 180.000 0.000 0
RAC CONST_2 C15 C14 C13 C12 0.000 0.000 0
RAC CONST_3 C18 C15 C16 C17 180.000 0.000 0
RAC CONST_4 C15 C16 C17 C12 0.000 0.000 0
RAC CONST_5 C16 C17 C12 C11 180.000 0.000 0
RAC CONST_6 C17 C12 C13 C14 0.000 0.000 0
RAC var_2 C17 C12 C11 O3 -90.288 20.000 2
RAC var_3 C12 C11 O3 C10 179.955 20.000 1
RAC var_4 C11 O3 C10 N2 179.952 20.000 1
RAC CONST_7 O3 C10 N2 C4 180.000 0.000 0
RAC var_5 C10 N2 C4 C3 147.489 20.000 1
RAC CONST_8 N2 C4 C5 C6 180.000 0.000 0
RAC CONST_9 C4 C5 C6 C1 0.000 0.000 0
RAC CONST_10 C5 C6 C1 C2 0.000 0.000 0
RAC CONST_11 C6 C1 C2 C3 0.000 0.000 0
RAC CONST_12 N2 C4 C3 C7 0.000 0.000 0
RAC CONST_13 C4 C3 C2 C1 0.000 0.000 0
RAC var_6 C4 C3 C7 N1 124.134 20.000 1
RAC CONST_14 C3 C7 N1 C8 180.000 0.000 0
RAC var_7 C7 N1 C9 HC91 -5.384 20.000 1
RAC var_8 C7 N1 C8 HC81 -179.995 20.000 1
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
RAC plan-1 C1 0.020
RAC plan-1 C2 0.020
RAC plan-1 C6 0.020
RAC plan-1 HC1 0.020
RAC plan-1 C3 0.020
RAC plan-1 C4 0.020
RAC plan-1 C5 0.020
RAC plan-1 HC2 0.020
RAC plan-1 C7 0.020
RAC plan-1 N2 0.020
RAC plan-1 HC5 0.020
RAC plan-1 HC6 0.020
RAC plan-1 HN2 0.020
RAC plan-2 C7 0.020
RAC plan-2 C3 0.020
RAC plan-2 N1 0.020
RAC plan-2 O1 0.020
RAC plan-3 N1 0.020
RAC plan-3 C7 0.020
RAC plan-3 C8 0.020
RAC plan-3 C9 0.020
RAC plan-4 N2 0.020
RAC plan-4 C4 0.020
RAC plan-4 C10 0.020
RAC plan-4 HN2 0.020
RAC plan-5 C10 0.020
RAC plan-5 N2 0.020
RAC plan-5 O2 0.020
RAC plan-5 O3 0.020
RAC plan-5 HN2 0.020
RAC plan-6 C12 0.020
RAC plan-6 C11 0.020
RAC plan-6 C13 0.020
RAC plan-6 C17 0.020
RAC plan-6 C14 0.020
RAC plan-6 C15 0.020
RAC plan-6 C16 0.020
RAC plan-6 H13C 0.020
RAC plan-6 H14C 0.020
RAC plan-6 C18 0.020
RAC plan-6 H16C 0.020
RAC plan-6 H17C 0.020
RAC plan-7 C18 0.020
RAC plan-7 C15 0.020
RAC plan-7 O4 0.020
RAC plan-7 O5 0.020
# ------------------------------------------------------
|
