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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
2IG 2IG '6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CA' non-polymer 53 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2IG
#
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
2IG N4 N NH2 0.000 0.000 0.000 0.000
2IG HN41 H H 0.000 0.616 0.544 -0.596
2IG HN42 H H 0.000 0.388 -0.769 0.537
2IG C2 C CR6 0.000 -1.348 0.302 0.079
2IG N1 N NRD6 0.000 -2.125 -0.429 0.864
2IG N2 N NRD6 0.000 -1.823 1.312 -0.635
2IG C3 C CR6 0.000 -3.105 1.636 -0.590
2IG C5 C CH2 0.000 -3.630 2.788 -1.407
2IG H51 H H 0.000 -2.843 3.534 -1.531
2IG H52 H H 0.000 -4.481 3.240 -0.893
2IG C6 C CH3 0.000 -4.074 2.279 -2.780
2IG H63 H H 0.000 -4.839 1.554 -2.662
2IG H62 H H 0.000 -4.445 3.088 -3.358
2IG H61 H H 0.000 -3.250 1.840 -3.282
2IG C4 C CR6 0.000 -3.962 0.901 0.226
2IG C1 C CR6 0.000 -3.423 -0.169 0.966
2IG N3 N NH2 0.000 -4.232 -0.934 1.789
2IG HN32 H H 0.000 -5.224 -0.735 1.865
2IG HN31 H H 0.000 -3.842 -1.703 2.325
2IG C12 C CR6 0.000 -5.405 1.231 0.306
2IG C7 C CR16 0.000 -5.811 2.452 0.853
2IG H7 H H 0.000 -5.070 3.153 1.217
2IG C11 C CR16 0.000 -6.349 0.327 -0.167
2IG H11 H H 0.000 -6.031 -0.615 -0.598
2IG C10 C CR56 0.000 -7.702 0.634 -0.087
2IG N5 N NR5 0.000 -8.838 -0.059 -0.467
2IG C13 C CH2 0.000 -8.842 -1.388 -1.084
2IG H131 H H 0.000 -7.929 -1.520 -1.668
2IG H132 H H 0.000 -9.709 -1.481 -1.741
2IG C14 C CH2 0.000 -8.909 -2.457 0.008
2IG H141 H H 0.000 -9.823 -2.323 0.592
2IG H142 H H 0.000 -8.042 -2.361 0.664
2IG C15 C CH2 0.000 -8.913 -3.844 -0.636
2IG H151 H H 0.000 -8.000 -3.976 -1.220
2IG H152 H H 0.000 -9.781 -3.938 -1.293
2IG O1 O O2 0.000 -8.976 -4.843 0.384
2IG C16 C CH3 0.000 -8.977 -6.110 -0.279
2IG H163 H H 0.000 -9.818 -6.173 -0.920
2IG H162 H H 0.000 -8.090 -6.211 -0.850
2IG H161 H H 0.000 -9.023 -6.885 0.441
2IG C18 C CR56 0.000 -9.969 0.683 -0.179
2IG C19 C CR56 0.000 -9.568 1.895 0.404
2IG C9 C CR56 0.000 -8.096 1.863 0.464
2IG C8 C CR16 0.000 -7.138 2.763 0.930
2IG H8 H H 0.000 -7.447 3.711 1.354
2IG C20 C CR16 0.000 -10.523 2.833 0.792
2IG H20 H H 0.000 -10.214 3.768 1.243
2IG C21 C CR16 0.000 -11.862 2.566 0.600
2IG H21 H H 0.000 -12.605 3.294 0.900
2IG C22 C CR16 0.000 -12.260 1.371 0.024
2IG H22 H H 0.000 -13.314 1.170 -0.123
2IG C17 C CR16 0.000 -11.325 0.433 -0.363
2IG H17 H H 0.000 -11.648 -0.498 -0.812
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
2IG N4 n/a C2 START
2IG HN41 N4 . .
2IG HN42 N4 . .
2IG C2 N4 N2 .
2IG N1 C2 . .
2IG N2 C2 C3 .
2IG C3 N2 C4 .
2IG C5 C3 C6 .
2IG H51 C5 . .
2IG H52 C5 . .
2IG C6 C5 H61 .
2IG H63 C6 . .
2IG H62 C6 . .
2IG H61 C6 . .
2IG C4 C3 C12 .
2IG C1 C4 N3 .
2IG N3 C1 HN31 .
2IG HN32 N3 . .
2IG HN31 N3 . .
2IG C12 C4 C11 .
2IG C7 C12 H7 .
2IG H7 C7 . .
2IG C11 C12 C10 .
2IG H11 C11 . .
2IG C10 C11 N5 .
2IG N5 C10 C18 .
2IG C13 N5 C14 .
2IG H131 C13 . .
2IG H132 C13 . .
2IG C14 C13 C15 .
2IG H141 C14 . .
2IG H142 C14 . .
2IG C15 C14 O1 .
2IG H151 C15 . .
2IG H152 C15 . .
2IG O1 C15 C16 .
2IG C16 O1 H161 .
2IG H163 C16 . .
2IG H162 C16 . .
2IG H161 C16 . .
2IG C18 N5 C19 .
2IG C19 C18 C20 .
2IG C9 C19 C8 .
2IG C8 C9 H8 .
2IG H8 C8 . .
2IG C20 C19 C21 .
2IG H20 C20 . .
2IG C21 C20 C22 .
2IG H21 C21 . .
2IG C22 C21 C17 .
2IG H22 C22 . .
2IG C17 C22 H17 .
2IG H17 C17 . END
2IG C1 N1 . ADD
2IG C7 C8 . ADD
2IG C9 C10 . ADD
2IG C17 C18 . 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
2IG C1 N1 single 1.350 0.020
2IG C1 C4 double 1.487 0.020
2IG N3 C1 single 1.355 0.020
2IG N1 C2 double 1.350 0.020
2IG N2 C2 single 1.350 0.020
2IG C2 N4 single 1.355 0.020
2IG C3 N2 double 1.350 0.020
2IG C4 C3 single 1.487 0.020
2IG C5 C3 single 1.511 0.020
2IG C12 C4 single 1.487 0.020
2IG HN31 N3 single 1.010 0.020
2IG HN32 N3 single 1.010 0.020
2IG HN41 N4 single 1.010 0.020
2IG HN42 N4 single 1.010 0.020
2IG C6 C5 single 1.513 0.020
2IG H51 C5 single 1.092 0.020
2IG H52 C5 single 1.092 0.020
2IG H61 C6 single 1.059 0.020
2IG H62 C6 single 1.059 0.020
2IG H63 C6 single 1.059 0.020
2IG C7 C8 double 1.390 0.020
2IG C7 C12 single 1.390 0.020
2IG H7 C7 single 1.083 0.020
2IG C8 C9 single 1.390 0.020
2IG H8 C8 single 1.083 0.020
2IG C9 C10 double 1.490 0.020
2IG C9 C19 single 1.490 0.020
2IG C10 C11 single 1.390 0.020
2IG N5 C10 single 1.337 0.020
2IG C11 C12 double 1.390 0.020
2IG H11 C11 single 1.083 0.020
2IG C13 N5 single 1.462 0.020
2IG C18 N5 single 1.337 0.020
2IG C14 C13 single 1.524 0.020
2IG H131 C13 single 1.092 0.020
2IG H132 C13 single 1.092 0.020
2IG C15 C14 single 1.524 0.020
2IG H141 C14 single 1.092 0.020
2IG H142 C14 single 1.092 0.020
2IG O1 C15 single 1.426 0.020
2IG H151 C15 single 1.092 0.020
2IG H152 C15 single 1.092 0.020
2IG C16 O1 single 1.426 0.020
2IG H161 C16 single 1.059 0.020
2IG H162 C16 single 1.059 0.020
2IG H163 C16 single 1.059 0.020
2IG C17 C18 double 1.390 0.020
2IG C17 C22 single 1.390 0.020
2IG H17 C17 single 1.083 0.020
2IG C19 C18 single 1.490 0.020
2IG C20 C19 double 1.390 0.020
2IG C21 C20 single 1.390 0.020
2IG H20 C20 single 1.083 0.020
2IG C22 C21 double 1.390 0.020
2IG H21 C21 single 1.083 0.020
2IG H22 C22 single 1.083 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
2IG HN41 N4 HN42 120.000 3.000
2IG HN41 N4 C2 120.000 3.000
2IG HN42 N4 C2 120.000 3.000
2IG N4 C2 N1 120.000 3.000
2IG N4 C2 N2 120.000 3.000
2IG N1 C2 N2 120.000 3.000
2IG C2 N1 C1 120.000 3.000
2IG C2 N2 C3 120.000 3.000
2IG N2 C3 C5 120.000 3.000
2IG N2 C3 C4 120.000 3.000
2IG C5 C3 C4 120.000 3.000
2IG C3 C5 H51 109.470 3.000
2IG C3 C5 H52 109.470 3.000
2IG C3 C5 C6 109.500 3.000
2IG H51 C5 H52 107.900 3.000
2IG H51 C5 C6 109.470 3.000
2IG H52 C5 C6 109.470 3.000
2IG C5 C6 H63 109.470 3.000
2IG C5 C6 H62 109.470 3.000
2IG C5 C6 H61 109.470 3.000
2IG H63 C6 H62 109.470 3.000
2IG H63 C6 H61 109.470 3.000
2IG H62 C6 H61 109.470 3.000
2IG C3 C4 C1 120.000 3.000
2IG C3 C4 C12 120.000 3.000
2IG C1 C4 C12 120.000 3.000
2IG C4 C1 N3 120.000 3.000
2IG C4 C1 N1 120.000 3.000
2IG N3 C1 N1 120.000 3.000
2IG C1 N3 HN32 120.000 3.000
2IG C1 N3 HN31 120.000 3.000
2IG HN32 N3 HN31 120.000 3.000
2IG C4 C12 C7 120.000 3.000
2IG C4 C12 C11 120.000 3.000
2IG C7 C12 C11 120.000 3.000
2IG C12 C7 H7 120.000 3.000
2IG C12 C7 C8 120.000 3.000
2IG H7 C7 C8 120.000 3.000
2IG C12 C11 H11 120.000 3.000
2IG C12 C11 C10 120.000 3.000
2IG H11 C11 C10 120.000 3.000
2IG C11 C10 N5 132.000 3.000
2IG C11 C10 C9 120.000 3.000
2IG N5 C10 C9 108.000 3.000
2IG C10 N5 C13 126.000 3.000
2IG C10 N5 C18 108.000 3.000
2IG C13 N5 C18 126.000 3.000
2IG N5 C13 H131 109.500 3.000
2IG N5 C13 H132 109.500 3.000
2IG N5 C13 C14 109.500 3.000
2IG H131 C13 H132 107.900 3.000
2IG H131 C13 C14 109.470 3.000
2IG H132 C13 C14 109.470 3.000
2IG C13 C14 H141 109.470 3.000
2IG C13 C14 H142 109.470 3.000
2IG C13 C14 C15 111.000 3.000
2IG H141 C14 H142 107.900 3.000
2IG H141 C14 C15 109.470 3.000
2IG H142 C14 C15 109.470 3.000
2IG C14 C15 H151 109.470 3.000
2IG C14 C15 H152 109.470 3.000
2IG C14 C15 O1 109.470 3.000
2IG H151 C15 H152 107.900 3.000
2IG H151 C15 O1 109.470 3.000
2IG H152 C15 O1 109.470 3.000
2IG C15 O1 C16 111.800 3.000
2IG O1 C16 H163 109.470 3.000
2IG O1 C16 H162 109.470 3.000
2IG O1 C16 H161 109.470 3.000
2IG H163 C16 H162 109.470 3.000
2IG H163 C16 H161 109.470 3.000
2IG H162 C16 H161 109.470 3.000
2IG N5 C18 C19 108.000 3.000
2IG N5 C18 C17 132.000 3.000
2IG C19 C18 C17 120.000 3.000
2IG C18 C19 C9 120.000 3.000
2IG C18 C19 C20 120.000 3.000
2IG C9 C19 C20 120.000 3.000
2IG C19 C9 C8 120.000 3.000
2IG C19 C9 C10 120.000 3.000
2IG C8 C9 C10 120.000 3.000
2IG C9 C8 H8 120.000 3.000
2IG C9 C8 C7 120.000 3.000
2IG H8 C8 C7 120.000 3.000
2IG C19 C20 H20 120.000 3.000
2IG C19 C20 C21 120.000 3.000
2IG H20 C20 C21 120.000 3.000
2IG C20 C21 H21 120.000 3.000
2IG C20 C21 C22 120.000 3.000
2IG H21 C21 C22 120.000 3.000
2IG C21 C22 H22 120.000 3.000
2IG C21 C22 C17 120.000 3.000
2IG H22 C22 C17 120.000 3.000
2IG C22 C17 H17 120.000 3.000
2IG C22 C17 C18 120.000 3.000
2IG H17 C17 C18 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
2IG CONST_1 HN42 N4 C2 N2 179.948 0.000 0
2IG CONST_2 N4 C2 N1 C1 180.000 0.000 0
2IG CONST_3 N4 C2 N2 C3 180.000 0.000 0
2IG CONST_4 C2 N2 C3 C4 0.000 0.000 0
2IG var_1 N2 C3 C5 C6 90.008 20.000 2
2IG var_2 C3 C5 C6 H61 -60.018 20.000 3
2IG CONST_5 N2 C3 C4 C12 180.000 0.000 0
2IG CONST_6 C3 C4 C1 N3 180.000 0.000 0
2IG CONST_7 C4 C1 N1 C2 0.000 0.000 0
2IG CONST_8 C4 C1 N3 HN31 -179.725 0.000 0
2IG CONST_9 C3 C4 C12 C11 180.000 0.000 0
2IG CONST_10 C4 C12 C7 C8 180.000 0.000 0
2IG CONST_11 C12 C7 C8 C9 0.000 0.000 0
2IG CONST_12 C4 C12 C11 C10 180.000 0.000 0
2IG CONST_13 C12 C11 C10 N5 180.000 0.000 0
2IG CONST_14 C11 C10 N5 C18 180.000 0.000 0
2IG var_3 C10 N5 C13 C14 89.972 20.000 1
2IG var_4 N5 C13 C14 C15 -179.991 20.000 3
2IG var_5 C13 C14 C15 O1 179.996 20.000 3
2IG var_6 C14 C15 O1 C16 179.993 20.000 1
2IG var_7 C15 O1 C16 H161 -179.983 20.000 1
2IG CONST_15 C10 N5 C18 C19 0.000 0.000 0
2IG CONST_16 N5 C18 C19 C20 180.000 0.000 0
2IG CONST_17 C18 C19 C9 C8 180.000 0.000 0
2IG CONST_18 C19 C9 C10 C11 180.000 0.000 0
2IG CONST_19 C19 C9 C8 C7 180.000 0.000 0
2IG CONST_20 C18 C19 C20 C21 0.000 0.000 0
2IG CONST_21 C19 C20 C21 C22 0.000 0.000 0
2IG CONST_22 C20 C21 C22 C17 0.000 0.000 0
2IG CONST_23 C21 C22 C17 C18 0.000 0.000 0
2IG CONST_24 C22 C17 C18 N5 180.000 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
2IG plan-1 C1 0.020
2IG plan-1 N1 0.020
2IG plan-1 C4 0.020
2IG plan-1 N3 0.020
2IG plan-1 C2 0.020
2IG plan-1 N2 0.020
2IG plan-1 C3 0.020
2IG plan-1 N4 0.020
2IG plan-1 C5 0.020
2IG plan-1 C12 0.020
2IG plan-1 HN32 0.020
2IG plan-1 HN31 0.020
2IG plan-1 HN41 0.020
2IG plan-1 HN42 0.020
2IG plan-2 N3 0.020
2IG plan-2 C1 0.020
2IG plan-2 HN31 0.020
2IG plan-2 HN32 0.020
2IG plan-3 N4 0.020
2IG plan-3 C2 0.020
2IG plan-3 HN41 0.020
2IG plan-3 HN42 0.020
2IG plan-4 C7 0.020
2IG plan-4 C8 0.020
2IG plan-4 C12 0.020
2IG plan-4 H7 0.020
2IG plan-4 C11 0.020
2IG plan-4 C9 0.020
2IG plan-4 H8 0.020
2IG plan-4 C10 0.020
2IG plan-4 C19 0.020
2IG plan-4 N5 0.020
2IG plan-4 H11 0.020
2IG plan-4 C4 0.020
2IG plan-4 C13 0.020
2IG plan-4 C18 0.020
2IG plan-4 C17 0.020
2IG plan-4 C22 0.020
2IG plan-4 H17 0.020
2IG plan-4 C20 0.020
2IG plan-4 C21 0.020
2IG plan-4 H20 0.020
2IG plan-4 H21 0.020
2IG plan-4 H22 0.020
# ------------------------------------------------------
|
