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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
AF4 AF4 '2,4-BIS{[4-(N-ISOPORPYL)DIAMINOMETHY' non-polymer 61 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AF4
#
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
AF4 N25 N NH2 0.000 0.000 0.000 0.000
AF4 H50 H H 0.000 0.626 -0.131 0.786
AF4 H51 H H 0.000 0.069 -0.619 -0.799
AF4 C24 C CH1 0.000 -0.997 1.078 0.019
AF4 H24 H H 0.000 -0.916 1.635 0.963
AF4 N26 N NH1 0.000 -0.758 1.988 -1.109
AF4 H52 H H 0.000 -0.963 1.809 -2.082
AF4 C27 C CH1 0.000 -0.163 3.208 -0.549
AF4 H53 H H 0.000 -0.599 3.407 0.440
AF4 C28 C CH3 0.000 -0.449 4.388 -1.480
AF4 H56 H H 0.000 -1.496 4.518 -1.576
AF4 H55 H H 0.000 -0.020 5.269 -1.076
AF4 H54 H H 0.000 -0.029 4.197 -2.433
AF4 C29 C CH3 0.000 1.349 3.021 -0.411
AF4 H58 H H 0.000 1.780 3.900 -0.006
AF4 H59 H H 0.000 1.548 2.203 0.232
AF4 H57 H H 0.000 1.771 2.830 -1.364
AF4 C23 C CR6 0.000 -2.378 0.486 -0.097
AF4 C22 C CR16 0.000 -2.733 -0.218 -1.234
AF4 H49 H H 0.000 -2.018 -0.342 -2.038
AF4 C21 C CR16 0.000 -3.995 -0.762 -1.346
AF4 H48 H H 0.000 -4.271 -1.313 -2.237
AF4 C20 C CR16 0.000 -3.285 0.645 0.937
AF4 H47 H H 0.000 -3.000 1.191 1.828
AF4 C19 C CR16 0.000 -4.553 0.109 0.834
AF4 H46 H H 0.000 -5.264 0.241 1.640
AF4 C18 C CR6 0.000 -4.916 -0.602 -0.310
AF4 C17 C CR5 0.000 -6.272 -1.182 -0.424
AF4 O16 O O2 0.000 -6.570 -2.388 -0.945
AF4 C15 C CR15 0.000 -7.896 -2.589 -0.887
AF4 H45 H H 0.000 -8.418 -3.472 -1.235
AF4 C14 C CR15 0.000 -7.423 -0.593 -0.016
AF4 H44 H H 0.000 -7.523 0.379 0.451
AF4 C13 C CR5 0.000 -8.473 -1.498 -0.320
AF4 C12 C CR6 0.000 -9.921 -1.294 -0.062
AF4 C11 C CR16 0.000 -10.500 -0.044 -0.273
AF4 H43 H H 0.000 -9.893 0.782 -0.622
AF4 C10 C CR16 0.000 -11.847 0.137 -0.038
AF4 H42 H H 0.000 -12.300 1.106 -0.209
AF4 C9 C CR16 0.000 -10.705 -2.350 0.397
AF4 H41 H H 0.000 -10.259 -3.323 0.567
AF4 C8 C CR16 0.000 -12.050 -2.156 0.636
AF4 H40 H H 0.000 -12.660 -2.977 0.994
AF4 C7 C CR6 0.000 -12.621 -0.915 0.418
AF4 C5 C CH1 0.000 -14.091 -0.708 0.679
AF4 H5 H H 0.000 -14.659 -0.926 -0.236
AF4 N6 N NH2 0.000 -14.528 -1.609 1.754
AF4 H39 H H 0.000 -15.006 -1.240 2.567
AF4 H38 H H 0.000 -14.355 -2.605 1.688
AF4 N4 N NH1 0.000 -14.326 0.685 1.082
AF4 H37 H H 0.000 -13.785 1.220 1.746
AF4 C2 C CH1 0.000 -15.500 1.149 0.330
AF4 H33 H H 0.000 -16.209 0.318 0.209
AF4 C3 C CH3 0.000 -15.059 1.648 -1.048
AF4 H36 H H 0.000 -14.591 0.859 -1.577
AF4 H35 H H 0.000 -15.906 1.982 -1.591
AF4 H34 H H 0.000 -14.376 2.449 -0.933
AF4 C1 C CH3 0.000 -16.176 2.289 1.094
AF4 H31 H H 0.000 -15.494 3.091 1.211
AF4 H32 H H 0.000 -17.023 2.624 0.553
AF4 H30 H H 0.000 -16.482 1.944 2.048
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
AF4 N25 n/a C24 START
AF4 H50 N25 . .
AF4 H51 N25 . .
AF4 C24 N25 C23 .
AF4 H24 C24 . .
AF4 N26 C24 C27 .
AF4 H52 N26 . .
AF4 C27 N26 C29 .
AF4 H53 C27 . .
AF4 C28 C27 H54 .
AF4 H56 C28 . .
AF4 H55 C28 . .
AF4 H54 C28 . .
AF4 C29 C27 H57 .
AF4 H58 C29 . .
AF4 H59 C29 . .
AF4 H57 C29 . .
AF4 C23 C24 C20 .
AF4 C22 C23 C21 .
AF4 H49 C22 . .
AF4 C21 C22 H48 .
AF4 H48 C21 . .
AF4 C20 C23 C19 .
AF4 H47 C20 . .
AF4 C19 C20 C18 .
AF4 H46 C19 . .
AF4 C18 C19 C17 .
AF4 C17 C18 C14 .
AF4 O16 C17 C15 .
AF4 C15 O16 H45 .
AF4 H45 C15 . .
AF4 C14 C17 C13 .
AF4 H44 C14 . .
AF4 C13 C14 C12 .
AF4 C12 C13 C9 .
AF4 C11 C12 C10 .
AF4 H43 C11 . .
AF4 C10 C11 H42 .
AF4 H42 C10 . .
AF4 C9 C12 C8 .
AF4 H41 C9 . .
AF4 C8 C9 C7 .
AF4 H40 C8 . .
AF4 C7 C8 C5 .
AF4 C5 C7 N4 .
AF4 H5 C5 . .
AF4 N6 C5 H38 .
AF4 H39 N6 . .
AF4 H38 N6 . .
AF4 N4 C5 C2 .
AF4 H37 N4 . .
AF4 C2 N4 C1 .
AF4 H33 C2 . .
AF4 C3 C2 H34 .
AF4 H36 C3 . .
AF4 H35 C3 . .
AF4 H34 C3 . .
AF4 C1 C2 H30 .
AF4 H31 C1 . .
AF4 H32 C1 . .
AF4 H30 C1 . END
AF4 C7 C10 . ADD
AF4 C13 C15 . ADD
AF4 C18 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
AF4 C1 C2 single 1.524 0.020
AF4 H30 C1 single 1.059 0.020
AF4 H32 C1 single 1.059 0.020
AF4 H31 C1 single 1.059 0.020
AF4 C3 C2 single 1.524 0.020
AF4 C2 N4 single 1.450 0.020
AF4 H33 C2 single 1.099 0.020
AF4 H34 C3 single 1.059 0.020
AF4 H35 C3 single 1.059 0.020
AF4 H36 C3 single 1.059 0.020
AF4 N4 C5 single 1.450 0.020
AF4 H37 N4 single 1.010 0.020
AF4 N6 C5 single 1.450 0.020
AF4 C5 C7 single 1.480 0.020
AF4 H5 C5 single 1.099 0.020
AF4 H38 N6 single 1.010 0.020
AF4 H39 N6 single 1.010 0.020
AF4 C7 C10 single 1.390 0.020
AF4 C7 C8 double 1.390 0.020
AF4 C10 C11 double 1.390 0.020
AF4 H42 C10 single 1.083 0.020
AF4 C11 C12 single 1.390 0.020
AF4 H43 C11 single 1.083 0.020
AF4 C8 C9 single 1.390 0.020
AF4 H40 C8 single 1.083 0.020
AF4 C9 C12 double 1.390 0.020
AF4 H41 C9 single 1.083 0.020
AF4 C12 C13 single 1.490 0.020
AF4 C13 C15 double 1.387 0.020
AF4 C13 C14 single 1.387 0.020
AF4 C15 O16 single 1.380 0.020
AF4 H45 C15 single 1.083 0.020
AF4 O16 C17 single 1.370 0.020
AF4 C14 C17 double 1.387 0.020
AF4 H44 C14 single 1.083 0.020
AF4 C17 C18 single 1.490 0.020
AF4 C18 C21 double 1.390 0.020
AF4 C18 C19 single 1.390 0.020
AF4 C21 C22 single 1.390 0.020
AF4 H48 C21 single 1.083 0.020
AF4 C22 C23 double 1.390 0.020
AF4 H49 C22 single 1.083 0.020
AF4 C19 C20 double 1.390 0.020
AF4 H46 C19 single 1.083 0.020
AF4 C20 C23 single 1.390 0.020
AF4 H47 C20 single 1.083 0.020
AF4 C23 C24 single 1.480 0.020
AF4 C24 N25 single 1.450 0.020
AF4 N26 C24 single 1.450 0.020
AF4 H24 C24 single 1.099 0.020
AF4 H50 N25 single 1.010 0.020
AF4 H51 N25 single 1.010 0.020
AF4 C27 N26 single 1.450 0.020
AF4 H52 N26 single 1.010 0.020
AF4 C29 C27 single 1.524 0.020
AF4 C28 C27 single 1.524 0.020
AF4 H53 C27 single 1.099 0.020
AF4 H57 C29 single 1.059 0.020
AF4 H59 C29 single 1.059 0.020
AF4 H58 C29 single 1.059 0.020
AF4 H54 C28 single 1.059 0.020
AF4 H55 C28 single 1.059 0.020
AF4 H56 C28 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
AF4 H50 N25 H51 120.000 3.000
AF4 H50 N25 C24 120.000 3.000
AF4 H51 N25 C24 120.000 3.000
AF4 N25 C24 H24 109.470 3.000
AF4 N25 C24 N26 109.500 3.000
AF4 N25 C24 C23 109.470 3.000
AF4 H24 C24 N26 108.550 3.000
AF4 H24 C24 C23 109.470 3.000
AF4 N26 C24 C23 109.470 3.000
AF4 C24 N26 H52 118.500 3.000
AF4 C24 N26 C27 120.000 3.000
AF4 H52 N26 C27 118.500 3.000
AF4 N26 C27 H53 108.550 3.000
AF4 N26 C27 C28 110.000 3.000
AF4 N26 C27 C29 110.000 3.000
AF4 H53 C27 C28 108.340 3.000
AF4 H53 C27 C29 108.340 3.000
AF4 C28 C27 C29 111.000 3.000
AF4 C27 C28 H56 109.470 3.000
AF4 C27 C28 H55 109.470 3.000
AF4 C27 C28 H54 109.470 3.000
AF4 H56 C28 H55 109.470 3.000
AF4 H56 C28 H54 109.470 3.000
AF4 H55 C28 H54 109.470 3.000
AF4 C27 C29 H58 109.470 3.000
AF4 C27 C29 H59 109.470 3.000
AF4 C27 C29 H57 109.470 3.000
AF4 H58 C29 H59 109.470 3.000
AF4 H58 C29 H57 109.470 3.000
AF4 H59 C29 H57 109.470 3.000
AF4 C24 C23 C22 120.000 3.000
AF4 C24 C23 C20 120.000 3.000
AF4 C22 C23 C20 120.000 3.000
AF4 C23 C22 H49 120.000 3.000
AF4 C23 C22 C21 120.000 3.000
AF4 H49 C22 C21 120.000 3.000
AF4 C22 C21 H48 120.000 3.000
AF4 C22 C21 C18 120.000 3.000
AF4 H48 C21 C18 120.000 3.000
AF4 C23 C20 H47 120.000 3.000
AF4 C23 C20 C19 120.000 3.000
AF4 H47 C20 C19 120.000 3.000
AF4 C20 C19 H46 120.000 3.000
AF4 C20 C19 C18 120.000 3.000
AF4 H46 C19 C18 120.000 3.000
AF4 C19 C18 C17 120.000 3.000
AF4 C19 C18 C21 120.000 3.000
AF4 C17 C18 C21 120.000 3.000
AF4 C18 C17 O16 126.000 3.000
AF4 C18 C17 C14 126.000 3.000
AF4 O16 C17 C14 108.000 3.000
AF4 C17 O16 C15 108.000 3.000
AF4 O16 C15 H45 126.000 3.000
AF4 O16 C15 C13 108.000 3.000
AF4 H45 C15 C13 126.000 3.000
AF4 C17 C14 H44 126.000 3.000
AF4 C17 C14 C13 108.000 3.000
AF4 H44 C14 C13 126.000 3.000
AF4 C14 C13 C12 126.000 3.000
AF4 C14 C13 C15 108.000 3.000
AF4 C12 C13 C15 126.000 3.000
AF4 C13 C12 C11 120.000 3.000
AF4 C13 C12 C9 120.000 3.000
AF4 C11 C12 C9 120.000 3.000
AF4 C12 C11 H43 120.000 3.000
AF4 C12 C11 C10 120.000 3.000
AF4 H43 C11 C10 120.000 3.000
AF4 C11 C10 H42 120.000 3.000
AF4 C11 C10 C7 120.000 3.000
AF4 H42 C10 C7 120.000 3.000
AF4 C12 C9 H41 120.000 3.000
AF4 C12 C9 C8 120.000 3.000
AF4 H41 C9 C8 120.000 3.000
AF4 C9 C8 H40 120.000 3.000
AF4 C9 C8 C7 120.000 3.000
AF4 H40 C8 C7 120.000 3.000
AF4 C8 C7 C5 120.000 3.000
AF4 C8 C7 C10 120.000 3.000
AF4 C5 C7 C10 120.000 3.000
AF4 C7 C5 H5 109.470 3.000
AF4 C7 C5 N6 109.470 3.000
AF4 C7 C5 N4 109.470 3.000
AF4 H5 C5 N6 109.470 3.000
AF4 H5 C5 N4 108.550 3.000
AF4 N6 C5 N4 109.500 3.000
AF4 C5 N6 H39 120.000 3.000
AF4 C5 N6 H38 120.000 3.000
AF4 H39 N6 H38 120.000 3.000
AF4 C5 N4 H37 118.500 3.000
AF4 C5 N4 C2 120.000 3.000
AF4 H37 N4 C2 118.500 3.000
AF4 N4 C2 H33 108.550 3.000
AF4 N4 C2 C3 110.000 3.000
AF4 N4 C2 C1 110.000 3.000
AF4 H33 C2 C3 108.340 3.000
AF4 H33 C2 C1 108.340 3.000
AF4 C3 C2 C1 111.000 3.000
AF4 C2 C3 H36 109.470 3.000
AF4 C2 C3 H35 109.470 3.000
AF4 C2 C3 H34 109.470 3.000
AF4 H36 C3 H35 109.470 3.000
AF4 H36 C3 H34 109.470 3.000
AF4 H35 C3 H34 109.470 3.000
AF4 C2 C1 H31 109.470 3.000
AF4 C2 C1 H32 109.470 3.000
AF4 C2 C1 H30 109.470 3.000
AF4 H31 C1 H32 109.470 3.000
AF4 H31 C1 H30 109.470 3.000
AF4 H32 C1 H30 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
AF4 var_1 H51 N25 C24 C23 60.000 20.000 1
AF4 var_2 N25 C24 N26 C27 -105.653 20.000 3
AF4 var_3 C24 N26 C27 C29 84.950 20.000 3
AF4 var_4 N26 C27 C28 H54 -59.999 20.000 3
AF4 var_5 N26 C27 C29 H57 60.049 20.000 3
AF4 var_6 N25 C24 C23 C20 117.146 20.000 1
AF4 CONST_1 C24 C23 C22 C21 180.000 0.000 0
AF4 CONST_2 C23 C22 C21 C18 0.000 0.000 0
AF4 CONST_3 C24 C23 C20 C19 180.000 0.000 0
AF4 CONST_4 C23 C20 C19 C18 0.000 0.000 0
AF4 CONST_5 C20 C19 C18 C17 180.000 0.000 0
AF4 CONST_6 C19 C18 C21 C22 0.000 0.000 0
AF4 var_7 C19 C18 C17 C14 39.600 20.000 1
AF4 CONST_7 C18 C17 O16 C15 180.000 0.000 0
AF4 CONST_8 C17 O16 C15 C13 0.000 0.000 0
AF4 CONST_9 C18 C17 C14 C13 180.000 0.000 0
AF4 CONST_10 C17 C14 C13 C12 180.000 0.000 0
AF4 CONST_11 C14 C13 C15 O16 0.000 0.000 0
AF4 var_8 C14 C13 C12 C9 -139.760 20.000 1
AF4 CONST_12 C13 C12 C11 C10 180.000 0.000 0
AF4 CONST_13 C12 C11 C10 C7 0.000 0.000 0
AF4 CONST_14 C13 C12 C9 C8 180.000 0.000 0
AF4 CONST_15 C12 C9 C8 C7 0.000 0.000 0
AF4 CONST_16 C9 C8 C7 C5 180.000 0.000 0
AF4 CONST_17 C8 C7 C10 C11 0.000 0.000 0
AF4 var_9 C8 C7 C5 N4 149.948 20.000 1
AF4 var_10 C7 C5 N6 H38 -53.743 20.000 1
AF4 var_11 C7 C5 N4 C2 134.968 20.000 3
AF4 var_12 C5 N4 C2 C1 155.006 20.000 3
AF4 var_13 N4 C2 C3 H34 -60.023 20.000 3
AF4 var_14 N4 C2 C1 H30 -59.968 20.000 3
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
AF4 chir_01 C2 C1 C3 N4 negativ
AF4 chir_02 C5 N4 N6 C7 positiv
AF4 chir_03 C24 C23 N25 N26 negativ
AF4 chir_04 C27 N26 C29 C28 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
AF4 plan-1 N4 0.020
AF4 plan-1 C2 0.020
AF4 plan-1 C5 0.020
AF4 plan-1 H37 0.020
AF4 plan-2 N6 0.020
AF4 plan-2 C5 0.020
AF4 plan-2 H38 0.020
AF4 plan-2 H39 0.020
AF4 plan-3 C7 0.020
AF4 plan-3 C5 0.020
AF4 plan-3 C10 0.020
AF4 plan-3 C8 0.020
AF4 plan-3 C11 0.020
AF4 plan-3 C9 0.020
AF4 plan-3 C12 0.020
AF4 plan-3 H42 0.020
AF4 plan-3 H43 0.020
AF4 plan-3 H40 0.020
AF4 plan-3 H41 0.020
AF4 plan-3 C13 0.020
AF4 plan-4 C13 0.020
AF4 plan-4 C12 0.020
AF4 plan-4 C15 0.020
AF4 plan-4 C14 0.020
AF4 plan-4 O16 0.020
AF4 plan-4 C17 0.020
AF4 plan-4 H45 0.020
AF4 plan-4 H44 0.020
AF4 plan-4 C18 0.020
AF4 plan-5 C18 0.020
AF4 plan-5 C17 0.020
AF4 plan-5 C21 0.020
AF4 plan-5 C19 0.020
AF4 plan-5 C22 0.020
AF4 plan-5 C20 0.020
AF4 plan-5 C23 0.020
AF4 plan-5 H48 0.020
AF4 plan-5 H49 0.020
AF4 plan-5 H46 0.020
AF4 plan-5 H47 0.020
AF4 plan-5 C24 0.020
AF4 plan-6 N25 0.020
AF4 plan-6 C24 0.020
AF4 plan-6 H50 0.020
AF4 plan-6 H51 0.020
AF4 plan-7 N26 0.020
AF4 plan-7 C24 0.020
AF4 plan-7 C27 0.020
AF4 plan-7 H52 0.020
# ------------------------------------------------------
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