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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
TC4 TC4 'BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLC' non-polymer 61 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TC4
#
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
TC4 O6 O O 0.000 0.000 0.000 0.000
TC4 C13 C C 0.000 -1.079 0.492 -0.312
TC4 N2 N NH1 0.000 -1.262 1.727 -0.901
TC4 H2 H H 0.000 -2.206 2.019 -1.111
TC4 C14 C CH2 0.000 -0.180 2.624 -1.232
TC4 H141 H H 0.000 0.621 2.468 -0.507
TC4 H142 H H 0.000 -0.553 3.647 -1.146
TC4 C15 C CH2 0.000 0.355 2.394 -2.641
TC4 H151 H H 0.000 0.718 1.366 -2.697
TC4 H152 H H 0.000 1.189 3.082 -2.799
TC4 C16 C CH2 0.000 -0.707 2.622 -3.719
TC4 H161 H H 0.000 -1.097 3.636 -3.611
TC4 H162 H H 0.000 -1.516 1.904 -3.564
TC4 C17 C CH3 0.000 -0.129 2.444 -5.114
TC4 H173 H H 0.000 -0.886 2.614 -5.836
TC4 H172 H H 0.000 0.660 3.136 -5.263
TC4 H171 H H 0.000 0.243 1.458 -5.222
TC4 O5 O O2 0.000 -2.291 -0.120 -0.123
TC4 C12 C CH2 0.000 -2.254 -1.409 0.478
TC4 H121 H H 0.000 -1.797 -1.341 1.468
TC4 H122 H H 0.000 -1.671 -2.090 -0.145
TC4 C6 C CH1 0.000 -3.679 -1.933 0.610
TC4 H6 H H 0.000 -4.267 -1.246 1.234
TC4 O3 O O2 0.000 -4.248 -1.997 -0.700
TC4 C7 C C 0.000 -5.544 -2.429 -0.768
TC4 O4 O O 0.000 -6.221 -2.753 0.203
TC4 N1 N NH1 0.000 -5.963 -2.441 -2.081
TC4 H1 H H 0.000 -5.308 -2.150 -2.793
TC4 C8 C CH2 0.000 -7.285 -2.847 -2.498
TC4 H81 H H 0.000 -7.641 -3.603 -1.796
TC4 H82 H H 0.000 -7.203 -3.287 -3.494
TC4 C9 C CH2 0.000 -8.268 -1.681 -2.534
TC4 H91 H H 0.000 -8.325 -1.261 -1.528
TC4 H92 H H 0.000 -9.245 -2.076 -2.819
TC4 C10 C CH2 0.000 -7.849 -0.590 -3.521
TC4 H101 H H 0.000 -7.742 -1.041 -4.510
TC4 H102 H H 0.000 -6.886 -0.186 -3.201
TC4 C11 C CH3 0.000 -8.876 0.530 -3.581
TC4 H113 H H 0.000 -8.559 1.265 -4.275
TC4 H112 H H 0.000 -9.811 0.138 -3.887
TC4 H111 H H 0.000 -8.976 0.971 -2.623
TC4 C5 C CH2 0.000 -3.704 -3.329 1.223
TC4 H51 H H 0.000 -4.739 -3.665 1.308
TC4 H52 H H 0.000 -3.251 -3.294 2.216
TC4 O2 O O2 0.000 -2.979 -4.228 0.403
TC4 P1 P P 0.000 -2.232 -5.497 1.095
TC4 HP1 H H 0.000 -1.242 -5.097 1.976
TC4 O1 O O 0.000 -1.703 -6.435 0.041
TC4 C1 C CH2 0.000 -3.612 -6.294 1.947
TC4 H11 H H 0.000 -4.261 -6.725 1.182
TC4 H12 H H 0.000 -4.155 -5.515 2.486
TC4 C2 C CH2 0.000 -3.182 -7.383 2.921
TC4 H21 H H 0.000 -2.618 -8.133 2.363
TC4 H22 H H 0.000 -4.082 -7.840 3.337
TC4 C3 C CH2 0.000 -2.317 -6.832 4.055
TC4 H31 H H 0.000 -2.899 -6.089 4.604
TC4 H32 H H 0.000 -1.437 -6.355 3.619
TC4 C4 C CH3 0.000 -1.879 -7.937 5.005
TC4 H43 H H 0.000 -2.732 -8.401 5.428
TC4 H42 H H 0.000 -1.314 -8.659 4.473
TC4 H41 H H 0.000 -1.283 -7.525 5.778
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
TC4 O6 n/a C13 START
TC4 C13 O6 O5 .
TC4 N2 C13 C14 .
TC4 H2 N2 . .
TC4 C14 N2 C15 .
TC4 H141 C14 . .
TC4 H142 C14 . .
TC4 C15 C14 C16 .
TC4 H151 C15 . .
TC4 H152 C15 . .
TC4 C16 C15 C17 .
TC4 H161 C16 . .
TC4 H162 C16 . .
TC4 C17 C16 H171 .
TC4 H173 C17 . .
TC4 H172 C17 . .
TC4 H171 C17 . .
TC4 O5 C13 C12 .
TC4 C12 O5 C6 .
TC4 H121 C12 . .
TC4 H122 C12 . .
TC4 C6 C12 C5 .
TC4 H6 C6 . .
TC4 O3 C6 C7 .
TC4 C7 O3 N1 .
TC4 O4 C7 . .
TC4 N1 C7 C8 .
TC4 H1 N1 . .
TC4 C8 N1 C9 .
TC4 H81 C8 . .
TC4 H82 C8 . .
TC4 C9 C8 C10 .
TC4 H91 C9 . .
TC4 H92 C9 . .
TC4 C10 C9 C11 .
TC4 H101 C10 . .
TC4 H102 C10 . .
TC4 C11 C10 H111 .
TC4 H113 C11 . .
TC4 H112 C11 . .
TC4 H111 C11 . .
TC4 C5 C6 O2 .
TC4 H51 C5 . .
TC4 H52 C5 . .
TC4 O2 C5 P1 .
TC4 P1 O2 C1 .
TC4 HP1 P1 . .
TC4 O1 P1 . .
TC4 C1 P1 C2 .
TC4 H11 C1 . .
TC4 H12 C1 . .
TC4 C2 C1 C3 .
TC4 H21 C2 . .
TC4 H22 C2 . .
TC4 C3 C2 C4 .
TC4 H31 C3 . .
TC4 H32 C3 . .
TC4 C4 C3 H41 .
TC4 H43 C4 . .
TC4 H42 C4 . .
TC4 H41 C4 . END
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
TC4 C2 C1 single 1.524 0.020
TC4 C1 P1 single 1.812 0.020
TC4 H11 C1 single 1.092 0.020
TC4 H12 C1 single 1.092 0.020
TC4 C3 C2 single 1.524 0.020
TC4 H21 C2 single 1.092 0.020
TC4 H22 C2 single 1.092 0.020
TC4 C4 C3 single 1.513 0.020
TC4 H31 C3 single 1.092 0.020
TC4 H32 C3 single 1.092 0.020
TC4 H41 C4 single 1.059 0.020
TC4 H42 C4 single 1.059 0.020
TC4 H43 C4 single 1.059 0.020
TC4 C5 C6 single 1.524 0.020
TC4 O2 C5 single 1.426 0.020
TC4 H51 C5 single 1.092 0.020
TC4 H52 C5 single 1.092 0.020
TC4 C6 C12 single 1.524 0.020
TC4 O3 C6 single 1.426 0.020
TC4 H6 C6 single 1.099 0.020
TC4 N1 C7 single 1.330 0.020
TC4 C7 O3 single 1.454 0.020
TC4 O4 C7 double 1.220 0.020
TC4 C9 C8 single 1.524 0.020
TC4 C8 N1 single 1.450 0.020
TC4 H81 C8 single 1.092 0.020
TC4 H82 C8 single 1.092 0.020
TC4 C10 C9 single 1.524 0.020
TC4 H91 C9 single 1.092 0.020
TC4 H92 C9 single 1.092 0.020
TC4 C11 C10 single 1.513 0.020
TC4 H101 C10 single 1.092 0.020
TC4 H102 C10 single 1.092 0.020
TC4 H111 C11 single 1.059 0.020
TC4 H112 C11 single 1.059 0.020
TC4 H113 C11 single 1.059 0.020
TC4 C12 O5 single 1.426 0.020
TC4 H121 C12 single 1.092 0.020
TC4 H122 C12 single 1.092 0.020
TC4 N2 C13 single 1.330 0.020
TC4 O5 C13 single 1.454 0.020
TC4 C13 O6 double 1.220 0.020
TC4 C15 C14 single 1.524 0.020
TC4 C14 N2 single 1.450 0.020
TC4 H141 C14 single 1.092 0.020
TC4 H142 C14 single 1.092 0.020
TC4 C16 C15 single 1.524 0.020
TC4 H151 C15 single 1.092 0.020
TC4 H152 C15 single 1.092 0.020
TC4 C17 C16 single 1.513 0.020
TC4 H161 C16 single 1.092 0.020
TC4 H162 C16 single 1.092 0.020
TC4 H171 C17 single 1.059 0.020
TC4 H172 C17 single 1.059 0.020
TC4 H173 C17 single 1.059 0.020
TC4 H1 N1 single 1.010 0.020
TC4 H2 N2 single 1.010 0.020
TC4 O1 P1 double 1.480 0.020
TC4 P1 O2 single 1.610 0.020
TC4 HP1 P1 single 1.383 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
TC4 O6 C13 N2 123.000 3.000
TC4 O6 C13 O5 119.000 3.000
TC4 N2 C13 O5 118.000 3.000
TC4 C13 N2 H2 120.000 3.000
TC4 C13 N2 C14 121.500 3.000
TC4 H2 N2 C14 118.500 3.000
TC4 N2 C14 H141 109.470 3.000
TC4 N2 C14 H142 109.470 3.000
TC4 N2 C14 C15 112.000 3.000
TC4 H141 C14 H142 107.900 3.000
TC4 H141 C14 C15 109.470 3.000
TC4 H142 C14 C15 109.470 3.000
TC4 C14 C15 H151 109.470 3.000
TC4 C14 C15 H152 109.470 3.000
TC4 C14 C15 C16 111.000 3.000
TC4 H151 C15 H152 107.900 3.000
TC4 H151 C15 C16 109.470 3.000
TC4 H152 C15 C16 109.470 3.000
TC4 C15 C16 H161 109.470 3.000
TC4 C15 C16 H162 109.470 3.000
TC4 C15 C16 C17 111.000 3.000
TC4 H161 C16 H162 107.900 3.000
TC4 H161 C16 C17 109.470 3.000
TC4 H162 C16 C17 109.470 3.000
TC4 C16 C17 H173 109.470 3.000
TC4 C16 C17 H172 109.470 3.000
TC4 C16 C17 H171 109.470 3.000
TC4 H173 C17 H172 109.470 3.000
TC4 H173 C17 H171 109.470 3.000
TC4 H172 C17 H171 109.470 3.000
TC4 C13 O5 C12 120.000 3.000
TC4 O5 C12 H121 109.470 3.000
TC4 O5 C12 H122 109.470 3.000
TC4 O5 C12 C6 109.470 3.000
TC4 H121 C12 H122 107.900 3.000
TC4 H121 C12 C6 109.470 3.000
TC4 H122 C12 C6 109.470 3.000
TC4 C12 C6 H6 108.340 3.000
TC4 C12 C6 O3 109.470 3.000
TC4 C12 C6 C5 109.470 3.000
TC4 H6 C6 O3 109.470 3.000
TC4 H6 C6 C5 108.340 3.000
TC4 O3 C6 C5 109.470 3.000
TC4 C6 O3 C7 111.800 3.000
TC4 O3 C7 O4 119.000 3.000
TC4 O3 C7 N1 118.000 3.000
TC4 O4 C7 N1 123.000 3.000
TC4 C7 N1 H1 120.000 3.000
TC4 C7 N1 C8 121.500 3.000
TC4 H1 N1 C8 118.500 3.000
TC4 N1 C8 H81 109.470 3.000
TC4 N1 C8 H82 109.470 3.000
TC4 N1 C8 C9 112.000 3.000
TC4 H81 C8 H82 107.900 3.000
TC4 H81 C8 C9 109.470 3.000
TC4 H82 C8 C9 109.470 3.000
TC4 C8 C9 H91 109.470 3.000
TC4 C8 C9 H92 109.470 3.000
TC4 C8 C9 C10 111.000 3.000
TC4 H91 C9 H92 107.900 3.000
TC4 H91 C9 C10 109.470 3.000
TC4 H92 C9 C10 109.470 3.000
TC4 C9 C10 H101 109.470 3.000
TC4 C9 C10 H102 109.470 3.000
TC4 C9 C10 C11 111.000 3.000
TC4 H101 C10 H102 107.900 3.000
TC4 H101 C10 C11 109.470 3.000
TC4 H102 C10 C11 109.470 3.000
TC4 C10 C11 H113 109.470 3.000
TC4 C10 C11 H112 109.470 3.000
TC4 C10 C11 H111 109.470 3.000
TC4 H113 C11 H112 109.470 3.000
TC4 H113 C11 H111 109.470 3.000
TC4 H112 C11 H111 109.470 3.000
TC4 C6 C5 H51 109.470 3.000
TC4 C6 C5 H52 109.470 3.000
TC4 C6 C5 O2 109.470 3.000
TC4 H51 C5 H52 107.900 3.000
TC4 H51 C5 O2 109.470 3.000
TC4 H52 C5 O2 109.470 3.000
TC4 C5 O2 P1 120.500 3.000
TC4 O2 P1 HP1 109.500 3.000
TC4 O2 P1 O1 109.500 3.000
TC4 O2 P1 C1 109.500 3.000
TC4 HP1 P1 O1 109.500 3.000
TC4 HP1 P1 C1 109.500 3.000
TC4 O1 P1 C1 109.500 3.000
TC4 P1 C1 H11 109.500 3.000
TC4 P1 C1 H12 109.500 3.000
TC4 P1 C1 C2 109.500 3.000
TC4 H11 C1 H12 107.900 3.000
TC4 H11 C1 C2 109.470 3.000
TC4 H12 C1 C2 109.470 3.000
TC4 C1 C2 H21 109.470 3.000
TC4 C1 C2 H22 109.470 3.000
TC4 C1 C2 C3 111.000 3.000
TC4 H21 C2 H22 107.900 3.000
TC4 H21 C2 C3 109.470 3.000
TC4 H22 C2 C3 109.470 3.000
TC4 C2 C3 H31 109.470 3.000
TC4 C2 C3 H32 109.470 3.000
TC4 C2 C3 C4 111.000 3.000
TC4 H31 C3 H32 107.900 3.000
TC4 H31 C3 C4 109.470 3.000
TC4 H32 C3 C4 109.470 3.000
TC4 C3 C4 H43 109.470 3.000
TC4 C3 C4 H42 109.470 3.000
TC4 C3 C4 H41 109.470 3.000
TC4 H43 C4 H42 109.470 3.000
TC4 H43 C4 H41 109.470 3.000
TC4 H42 C4 H41 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
TC4 CONST_1 O6 C13 N2 C14 0.000 0.000 0
TC4 var_1 C13 N2 C14 C15 90.058 20.000 3
TC4 var_2 N2 C14 C15 C16 61.094 20.000 3
TC4 var_3 C14 C15 C16 C17 177.523 20.000 3
TC4 var_4 C15 C16 C17 H171 60.381 20.000 3
TC4 var_5 O6 C13 O5 C12 0.071 20.000 1
TC4 var_6 C13 O5 C12 C6 179.974 20.000 1
TC4 var_7 O5 C12 C6 C5 178.773 20.000 3
TC4 var_8 C12 C6 O3 C7 -178.921 20.000 1
TC4 var_9 C6 O3 C7 N1 -179.995 20.000 1
TC4 CONST_2 O3 C7 N1 C8 180.000 0.000 0
TC4 var_10 C7 N1 C8 C9 89.940 20.000 3
TC4 var_11 N1 C8 C9 C10 61.167 20.000 3
TC4 var_12 C8 C9 C10 C11 177.536 20.000 3
TC4 var_13 C9 C10 C11 H111 60.276 20.000 3
TC4 var_14 C12 C6 C5 O2 -60.260 20.000 3
TC4 var_15 C6 C5 O2 P1 149.998 20.000 1
TC4 var_16 C5 O2 P1 C1 56.242 20.000 1
TC4 var_17 O2 P1 C1 C2 -168.803 20.000 1
TC4 var_18 P1 C1 C2 C3 62.459 20.000 3
TC4 var_19 C1 C2 C3 C4 -179.073 20.000 3
TC4 var_20 C2 C3 C4 H41 -179.982 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
TC4 chir_01 C6 C5 C12 O3 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
TC4 plan-1 C7 0.020
TC4 plan-1 N1 0.020
TC4 plan-1 O3 0.020
TC4 plan-1 O4 0.020
TC4 plan-1 H1 0.020
TC4 plan-2 C13 0.020
TC4 plan-2 N2 0.020
TC4 plan-2 O5 0.020
TC4 plan-2 O6 0.020
TC4 plan-2 H2 0.020
TC4 plan-3 N1 0.020
TC4 plan-3 C7 0.020
TC4 plan-3 C8 0.020
TC4 plan-3 H1 0.020
TC4 plan-4 N2 0.020
TC4 plan-4 C13 0.020
TC4 plan-4 C14 0.020
TC4 plan-4 H2 0.020
# ------------------------------------------------------
|
