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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
I45 I45 '3-{3-bromo-4-[(2,4-difluorobenzyl)ox' non-polymer 49 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_I45
#
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
I45 O27 O O 0.000 0.000 0.000 0.000
I45 C26 C C 0.000 -0.156 0.505 1.094
I45 N28 N NH1 0.000 0.912 0.782 1.868
I45 HN28 H H 0.000 0.782 1.201 2.778
I45 C29 C CH3 0.000 2.262 0.474 1.389
I45 H29B H H 0.000 2.346 -0.566 1.202
I45 H29A H H 0.000 2.452 1.007 0.493
I45 H29 H H 0.000 2.974 0.757 2.123
I45 C17 C CR6 0.000 -1.520 0.816 1.578
I45 C16 C CR16 0.000 -2.626 0.530 0.779
I45 H16 H H 0.000 -2.491 0.080 -0.197
I45 C18 C CR16 0.000 -1.702 1.395 2.834
I45 H18 H H 0.000 -0.844 1.618 3.457
I45 C19 C CR16 0.000 -2.975 1.683 3.283
I45 H19 H H 0.000 -3.114 2.129 4.260
I45 C20 C CR6 0.000 -4.071 1.405 2.489
I45 C30 C CH3 0.000 -5.458 1.729 2.984
I45 H30B H H 0.000 -5.416 2.569 3.628
I45 H30A H H 0.000 -6.085 1.949 2.159
I45 H30 H H 0.000 -5.848 0.899 3.513
I45 C15 C CR6 0.000 -3.900 0.823 1.238
I45 N12 N NR6 0.000 -5.017 0.539 0.440
I45 C11 C CR6 0.000 -5.616 -0.663 0.544
I45 O24 O O 0.000 -5.185 -1.493 1.329
I45 C10 C CR6 0.000 -6.731 -0.962 -0.247
I45 BR23 BR BR 0.000 -7.580 -2.645 -0.107
I45 C13 C CR6 0.000 -5.477 1.481 -0.427
I45 C25 C CH3 0.000 -4.781 2.814 -0.515
I45 H25B H H 0.000 -5.481 3.561 -0.786
I45 H25A H H 0.000 -4.355 3.053 0.425
I45 H25 H H 0.000 -4.016 2.766 -1.247
I45 C14 C CR16 0.000 -6.546 1.233 -1.214
I45 H14 H H 0.000 -6.895 1.988 -1.907
I45 C9 C CR6 0.000 -7.205 -0.010 -1.131
I45 O8 O O2 0.000 -8.282 -0.269 -1.910
I45 C7 C CH2 0.000 -9.459 0.505 -1.668
I45 H7 H H 0.000 -9.252 1.556 -1.876
I45 H7A H H 0.000 -9.760 0.394 -0.624
I45 C1 C CR6 0.000 -10.570 0.023 -2.566
I45 C6 C CR16 0.000 -10.344 -1.017 -3.448
I45 H6 H H 0.000 -9.369 -1.488 -3.491
I45 C5 C CR16 0.000 -11.360 -1.456 -4.276
I45 H5 H H 0.000 -11.182 -2.272 -4.966
I45 C4 C CR6 0.000 -12.606 -0.854 -4.223
I45 F22 F F 0.000 -13.598 -1.283 -5.032
I45 C3 C CR16 0.000 -12.834 0.188 -3.340
I45 H3 H H 0.000 -13.808 0.658 -3.297
I45 C2 C CR6 0.000 -11.816 0.626 -2.511
I45 F21 F F 0.000 -12.036 1.642 -1.648
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
I45 O27 n/a C26 START
I45 C26 O27 C17 .
I45 N28 C26 C29 .
I45 HN28 N28 . .
I45 C29 N28 H29 .
I45 H29B C29 . .
I45 H29A C29 . .
I45 H29 C29 . .
I45 C17 C26 C18 .
I45 C16 C17 H16 .
I45 H16 C16 . .
I45 C18 C17 C19 .
I45 H18 C18 . .
I45 C19 C18 C20 .
I45 H19 C19 . .
I45 C20 C19 C15 .
I45 C30 C20 H30 .
I45 H30B C30 . .
I45 H30A C30 . .
I45 H30 C30 . .
I45 C15 C20 N12 .
I45 N12 C15 C13 .
I45 C11 N12 C10 .
I45 O24 C11 . .
I45 C10 C11 BR23 .
I45 BR23 C10 . .
I45 C13 N12 C14 .
I45 C25 C13 H25 .
I45 H25B C25 . .
I45 H25A C25 . .
I45 H25 C25 . .
I45 C14 C13 C9 .
I45 H14 C14 . .
I45 C9 C14 O8 .
I45 O8 C9 C7 .
I45 C7 O8 C1 .
I45 H7 C7 . .
I45 H7A C7 . .
I45 C1 C7 C6 .
I45 C6 C1 C5 .
I45 H6 C6 . .
I45 C5 C6 C4 .
I45 H5 C5 . .
I45 C4 C5 C3 .
I45 F22 C4 . .
I45 C3 C4 C2 .
I45 H3 C3 . .
I45 C2 C3 F21 .
I45 F21 C2 . END
I45 C1 C2 . ADD
I45 C9 C10 . ADD
I45 C15 C16 . 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
I45 C1 C2 double 1.487 0.020
I45 C6 C1 single 1.390 0.020
I45 C1 C7 single 1.511 0.020
I45 C2 C3 single 1.390 0.020
I45 F21 C2 single 1.345 0.020
I45 C3 C4 double 1.390 0.020
I45 C4 C5 single 1.390 0.020
I45 F22 C4 single 1.345 0.020
I45 C5 C6 double 1.390 0.020
I45 C7 O8 single 1.426 0.020
I45 O8 C9 single 1.370 0.020
I45 C9 C10 double 1.487 0.020
I45 C9 C14 single 1.390 0.020
I45 C10 C11 single 1.487 0.020
I45 BR23 C10 single 1.890 0.020
I45 C11 N12 single 1.410 0.020
I45 O24 C11 double 1.250 0.020
I45 C13 N12 single 1.410 0.020
I45 N12 C15 single 1.410 0.020
I45 C14 C13 double 1.390 0.020
I45 C25 C13 single 1.506 0.020
I45 C15 C16 double 1.390 0.020
I45 C15 C20 single 1.487 0.020
I45 C16 C17 single 1.390 0.020
I45 C18 C17 double 1.390 0.020
I45 C17 C26 single 1.500 0.020
I45 C19 C18 single 1.390 0.020
I45 C20 C19 double 1.390 0.020
I45 C30 C20 single 1.506 0.020
I45 C26 O27 double 1.220 0.020
I45 N28 C26 single 1.330 0.020
I45 C29 N28 single 1.450 0.020
I45 H3 C3 single 1.083 0.020
I45 H5 C5 single 1.083 0.020
I45 H6 C6 single 1.083 0.020
I45 H7 C7 single 1.092 0.020
I45 H7A C7 single 1.092 0.020
I45 H14 C14 single 1.083 0.020
I45 H16 C16 single 1.083 0.020
I45 H18 C18 single 1.083 0.020
I45 H19 C19 single 1.083 0.020
I45 H25 C25 single 1.059 0.020
I45 H25A C25 single 1.059 0.020
I45 H25B C25 single 1.059 0.020
I45 HN28 N28 single 1.010 0.020
I45 H29 C29 single 1.059 0.020
I45 H29A C29 single 1.059 0.020
I45 H29B C29 single 1.059 0.020
I45 H30 C30 single 1.059 0.020
I45 H30A C30 single 1.059 0.020
I45 H30B C30 single 1.059 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
I45 O27 C26 N28 123.000 3.000
I45 O27 C26 C17 120.500 3.000
I45 N28 C26 C17 120.000 3.000
I45 C26 N28 HN28 120.000 3.000
I45 C26 N28 C29 121.500 3.000
I45 HN28 N28 C29 118.500 3.000
I45 N28 C29 H29B 109.470 3.000
I45 N28 C29 H29A 109.470 3.000
I45 N28 C29 H29 109.470 3.000
I45 H29B C29 H29A 109.470 3.000
I45 H29B C29 H29 109.470 3.000
I45 H29A C29 H29 109.470 3.000
I45 C26 C17 C16 120.000 3.000
I45 C26 C17 C18 120.000 3.000
I45 C16 C17 C18 120.000 3.000
I45 C17 C16 H16 120.000 3.000
I45 C17 C16 C15 120.000 3.000
I45 H16 C16 C15 120.000 3.000
I45 C17 C18 H18 120.000 3.000
I45 C17 C18 C19 120.000 3.000
I45 H18 C18 C19 120.000 3.000
I45 C18 C19 H19 120.000 3.000
I45 C18 C19 C20 120.000 3.000
I45 H19 C19 C20 120.000 3.000
I45 C19 C20 C30 120.000 3.000
I45 C19 C20 C15 120.000 3.000
I45 C30 C20 C15 120.000 3.000
I45 C20 C30 H30B 109.470 3.000
I45 C20 C30 H30A 109.470 3.000
I45 C20 C30 H30 109.470 3.000
I45 H30B C30 H30A 109.470 3.000
I45 H30B C30 H30 109.470 3.000
I45 H30A C30 H30 109.470 3.000
I45 C20 C15 N12 120.000 3.000
I45 C20 C15 C16 120.000 3.000
I45 N12 C15 C16 120.000 3.000
I45 C15 N12 C11 120.000 3.000
I45 C15 N12 C13 120.000 3.000
I45 C11 N12 C13 120.000 3.000
I45 N12 C11 O24 120.000 3.000
I45 N12 C11 C10 120.000 3.000
I45 O24 C11 C10 120.000 3.000
I45 C11 C10 BR23 120.000 3.000
I45 C11 C10 C9 120.000 3.000
I45 BR23 C10 C9 120.000 3.000
I45 N12 C13 C25 120.000 3.000
I45 N12 C13 C14 120.000 3.000
I45 C25 C13 C14 120.000 3.000
I45 C13 C25 H25B 109.470 3.000
I45 C13 C25 H25A 109.470 3.000
I45 C13 C25 H25 109.470 3.000
I45 H25B C25 H25A 109.470 3.000
I45 H25B C25 H25 109.470 3.000
I45 H25A C25 H25 109.470 3.000
I45 C13 C14 H14 120.000 3.000
I45 C13 C14 C9 120.000 3.000
I45 H14 C14 C9 120.000 3.000
I45 C14 C9 O8 120.000 3.000
I45 C14 C9 C10 120.000 3.000
I45 O8 C9 C10 120.000 3.000
I45 C9 O8 C7 120.000 3.000
I45 O8 C7 H7 109.470 3.000
I45 O8 C7 H7A 109.470 3.000
I45 O8 C7 C1 109.470 3.000
I45 H7 C7 H7A 107.900 3.000
I45 H7 C7 C1 109.470 3.000
I45 H7A C7 C1 109.470 3.000
I45 C7 C1 C6 120.000 3.000
I45 C7 C1 C2 120.000 3.000
I45 C6 C1 C2 120.000 3.000
I45 C1 C6 H6 120.000 3.000
I45 C1 C6 C5 120.000 3.000
I45 H6 C6 C5 120.000 3.000
I45 C6 C5 H5 120.000 3.000
I45 C6 C5 C4 120.000 3.000
I45 H5 C5 C4 120.000 3.000
I45 C5 C4 F22 120.000 3.000
I45 C5 C4 C3 120.000 3.000
I45 F22 C4 C3 120.000 3.000
I45 C4 C3 H3 120.000 3.000
I45 C4 C3 C2 120.000 3.000
I45 H3 C3 C2 120.000 3.000
I45 C3 C2 F21 120.000 3.000
I45 C3 C2 C1 120.000 3.000
I45 F21 C2 C1 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
I45 CONST_1 O27 C26 N28 C29 0.000 0.000 0
I45 var_1 C26 N28 C29 H29 179.993 20.000 1
I45 var_2 O27 C26 C17 C18 179.957 20.000 1
I45 CONST_2 C26 C17 C16 C15 180.000 0.000 0
I45 CONST_3 C26 C17 C18 C19 180.000 0.000 0
I45 CONST_4 C17 C18 C19 C20 0.000 0.000 0
I45 CONST_5 C18 C19 C20 C15 0.000 0.000 0
I45 var_3 C19 C20 C30 H30 -89.842 20.000 1
I45 CONST_6 C19 C20 C15 N12 180.000 0.000 0
I45 CONST_7 C20 C15 C16 C17 0.000 0.000 0
I45 CONST_8 C20 C15 N12 C13 0.000 0.000 0
I45 CONST_9 C15 N12 C11 C10 180.000 0.000 0
I45 CONST_10 N12 C11 C10 BR23 180.000 0.000 0
I45 CONST_11 C15 N12 C13 C14 180.000 0.000 0
I45 var_4 N12 C13 C25 H25 89.976 20.000 1
I45 CONST_12 N12 C13 C14 C9 0.000 0.000 0
I45 CONST_13 C13 C14 C9 O8 180.000 0.000 0
I45 CONST_14 C14 C9 C10 C11 0.000 0.000 0
I45 var_5 C14 C9 O8 C7 -65.948 20.000 1
I45 var_6 C9 O8 C7 C1 -176.661 20.000 1
I45 var_7 O8 C7 C1 C6 -0.276 20.000 2
I45 CONST_15 C7 C1 C2 C3 180.000 0.000 0
I45 CONST_16 C7 C1 C6 C5 180.000 0.000 0
I45 CONST_17 C1 C6 C5 C4 0.000 0.000 0
I45 CONST_18 C6 C5 C4 C3 0.000 0.000 0
I45 CONST_19 C5 C4 C3 C2 0.000 0.000 0
I45 CONST_20 C4 C3 C2 F21 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
I45 plan-1 C1 0.020
I45 plan-1 C2 0.020
I45 plan-1 C6 0.020
I45 plan-1 C7 0.020
I45 plan-1 C3 0.020
I45 plan-1 C4 0.020
I45 plan-1 C5 0.020
I45 plan-1 F21 0.020
I45 plan-1 H3 0.020
I45 plan-1 F22 0.020
I45 plan-1 H5 0.020
I45 plan-1 H6 0.020
I45 plan-2 C9 0.020
I45 plan-2 O8 0.020
I45 plan-2 C10 0.020
I45 plan-2 C14 0.020
I45 plan-2 C11 0.020
I45 plan-2 N12 0.020
I45 plan-2 C13 0.020
I45 plan-2 BR23 0.020
I45 plan-2 O24 0.020
I45 plan-2 C15 0.020
I45 plan-2 C25 0.020
I45 plan-2 H14 0.020
I45 plan-3 C15 0.020
I45 plan-3 N12 0.020
I45 plan-3 C16 0.020
I45 plan-3 C20 0.020
I45 plan-3 C17 0.020
I45 plan-3 C18 0.020
I45 plan-3 C19 0.020
I45 plan-3 H16 0.020
I45 plan-3 C26 0.020
I45 plan-3 H18 0.020
I45 plan-3 H19 0.020
I45 plan-3 C30 0.020
I45 plan-4 C26 0.020
I45 plan-4 C17 0.020
I45 plan-4 O27 0.020
I45 plan-4 N28 0.020
I45 plan-4 HN28 0.020
I45 plan-5 N28 0.020
I45 plan-5 C26 0.020
I45 plan-5 C29 0.020
I45 plan-5 HN28 0.020
# ------------------------------------------------------
|
