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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
216 216 '[4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYD' non-polymer 60 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_216
#
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
216 O1 O O 0.000 0.000 0.000 0.000
216 C1 C C 0.000 -1.187 0.229 -0.123
216 N7 N N 0.000 -1.687 0.199 -1.369
216 C71 C CH2 0.000 -0.774 0.287 -2.511
216 H711 H H 0.000 -1.239 -0.173 -3.385
216 H712 H H 0.000 0.155 -0.237 -2.276
216 C72 C C1 0.000 -0.475 1.735 -2.804
216 H72 H H 0.000 -1.275 2.410 -3.058
216 C73 C C2 0.000 0.759 2.173 -2.750
216 H732 H H 0.000 1.555 1.497 -2.496
216 H731 H H 0.000 0.969 3.206 -2.959
216 C6 C CH1 0.000 -3.126 0.078 -1.607
216 H6 H H 0.000 -3.548 -0.657 -0.908
216 C61 C CH2 0.000 -3.356 -0.401 -3.042
216 H611 H H 0.000 -2.773 -1.307 -3.220
216 H612 H H 0.000 -3.041 0.377 -3.740
216 C62 C CR6 0.000 -4.820 -0.697 -3.243
216 C67 C CR16 0.000 -5.332 -1.931 -2.886
216 H67 H H 0.000 -4.680 -2.686 -2.464
216 C66 C CR16 0.000 -6.675 -2.200 -3.066
216 H66 H H 0.000 -7.078 -3.163 -2.779
216 C65 C CR16 0.000 -7.505 -1.239 -3.614
216 H65 H H 0.000 -8.557 -1.452 -3.758
216 C64 C CR16 0.000 -6.992 -0.009 -3.976
216 H64 H H 0.000 -7.643 0.744 -4.405
216 C63 C CR16 0.000 -5.649 0.262 -3.792
216 H63 H H 0.000 -5.248 1.227 -4.077
216 C5 C CH1 0.000 -3.820 1.414 -1.409
216 H5 H H 0.000 -4.907 1.270 -1.490
216 O5 O OH1 0.000 -3.392 2.317 -2.431
216 HO5 H H 0.000 -3.854 3.160 -2.329
216 C4 C CH1 0.000 -3.498 2.014 -0.050
216 H4 H H 0.000 -2.597 2.637 -0.139
216 O4 O OH1 0.000 -4.591 2.835 0.365
216 HO4 H H 0.000 -4.738 3.530 -0.290
216 C3 C CH1 0.000 -3.253 0.933 1.012
216 H3 H H 0.000 -3.482 1.342 2.006
216 N2 N N 0.000 -1.866 0.484 0.984
216 C21 C CH2 0.000 -1.180 0.304 2.266
216 H211 H H 0.000 -0.431 -0.484 2.170
216 H212 H H 0.000 -1.907 0.021 3.030
216 C22 C C1 0.000 -0.508 1.593 2.662
216 H22 H H 0.000 0.243 2.027 2.023
216 C23 C C2 0.000 -0.838 2.186 3.782
216 H232 H H 0.000 -1.588 1.750 4.417
216 H231 H H 0.000 -0.358 3.107 4.061
216 C31 C CH2 0.000 -4.174 -0.255 0.731
216 H311 H H 0.000 -3.572 -1.147 0.546
216 H312 H H 0.000 -4.786 -0.041 -0.148
216 C32 C CR6 0.000 -5.069 -0.489 1.922
216 C37 C CR16 0.000 -4.666 -1.343 2.931
216 H37 H H 0.000 -3.709 -1.848 2.864
216 C36 C CR16 0.000 -5.485 -1.554 4.025
216 H36 H H 0.000 -5.166 -2.218 4.819
216 C35 C CR16 0.000 -6.709 -0.919 4.105
216 H35 H H 0.000 -7.351 -1.086 4.961
216 C34 C CR16 0.000 -7.114 -0.070 3.093
216 H34 H H 0.000 -8.075 0.426 3.155
216 C33 C CR16 0.000 -6.294 0.145 2.001
216 H33 H H 0.000 -6.612 0.811 1.208
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
216 O1 n/a C1 START
216 C1 O1 N7 .
216 N7 C1 C6 .
216 C71 N7 C72 .
216 H711 C71 . .
216 H712 C71 . .
216 C72 C71 C73 .
216 H72 C72 . .
216 C73 C72 H731 .
216 H732 C73 . .
216 H731 C73 . .
216 C6 N7 C5 .
216 H6 C6 . .
216 C61 C6 C62 .
216 H611 C61 . .
216 H612 C61 . .
216 C62 C61 C67 .
216 C67 C62 C66 .
216 H67 C67 . .
216 C66 C67 C65 .
216 H66 C66 . .
216 C65 C66 C64 .
216 H65 C65 . .
216 C64 C65 C63 .
216 H64 C64 . .
216 C63 C64 H63 .
216 H63 C63 . .
216 C5 C6 C4 .
216 H5 C5 . .
216 O5 C5 HO5 .
216 HO5 O5 . .
216 C4 C5 C3 .
216 H4 C4 . .
216 O4 C4 HO4 .
216 HO4 O4 . .
216 C3 C4 C31 .
216 H3 C3 . .
216 N2 C3 C21 .
216 C21 N2 C22 .
216 H211 C21 . .
216 H212 C21 . .
216 C22 C21 C23 .
216 H22 C22 . .
216 C23 C22 H231 .
216 H232 C23 . .
216 H231 C23 . .
216 C31 C3 C32 .
216 H311 C31 . .
216 H312 C31 . .
216 C32 C31 C37 .
216 C37 C32 C36 .
216 H37 C37 . .
216 C36 C37 C35 .
216 H36 C36 . .
216 C35 C36 C34 .
216 H35 C35 . .
216 C34 C35 C33 .
216 H34 C34 . .
216 C33 C34 H33 .
216 H33 C33 . END
216 N2 C1 . ADD
216 C32 C33 . ADD
216 C62 C63 . 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
216 C1 O1 double 1.220 0.020
216 O4 C4 single 1.432 0.020
216 HO4 O4 single 0.967 0.020
216 O5 C5 single 1.432 0.020
216 HO5 O5 single 0.967 0.020
216 N2 C1 single 1.330 0.020
216 N2 C3 single 1.455 0.020
216 C21 N2 single 1.455 0.020
216 N7 C1 single 1.330 0.020
216 C6 N7 single 1.455 0.020
216 C71 N7 single 1.455 0.020
216 C3 C4 single 1.524 0.020
216 C31 C3 single 1.524 0.020
216 H3 C3 single 1.099 0.020
216 C4 C5 single 1.524 0.020
216 H4 C4 single 1.099 0.020
216 C5 C6 single 1.524 0.020
216 H5 C5 single 1.099 0.020
216 C61 C6 single 1.524 0.020
216 H6 C6 single 1.099 0.020
216 C22 C21 single 1.510 0.020
216 H211 C21 single 1.092 0.020
216 H212 C21 single 1.092 0.020
216 C23 C22 double 1.320 0.020
216 H22 C22 single 1.077 0.020
216 H231 C23 single 1.077 0.020
216 H232 C23 single 1.077 0.020
216 C32 C31 single 1.511 0.020
216 H311 C31 single 1.092 0.020
216 H312 C31 single 1.092 0.020
216 C32 C33 double 1.390 0.020
216 C37 C32 single 1.390 0.020
216 C33 C34 single 1.390 0.020
216 H33 C33 single 1.083 0.020
216 C34 C35 double 1.390 0.020
216 H34 C34 single 1.083 0.020
216 C35 C36 single 1.390 0.020
216 H35 C35 single 1.083 0.020
216 C36 C37 double 1.390 0.020
216 H36 C36 single 1.083 0.020
216 H37 C37 single 1.083 0.020
216 C62 C61 single 1.511 0.020
216 H611 C61 single 1.092 0.020
216 H612 C61 single 1.092 0.020
216 C62 C63 double 1.390 0.020
216 C67 C62 single 1.390 0.020
216 C63 C64 single 1.390 0.020
216 H63 C63 single 1.083 0.020
216 C64 C65 double 1.390 0.020
216 H64 C64 single 1.083 0.020
216 C65 C66 single 1.390 0.020
216 H65 C65 single 1.083 0.020
216 C66 C67 double 1.390 0.020
216 H66 C66 single 1.083 0.020
216 H67 C67 single 1.083 0.020
216 C72 C71 single 1.510 0.020
216 H711 C71 single 1.092 0.020
216 H712 C71 single 1.092 0.020
216 C73 C72 double 1.320 0.020
216 H72 C72 single 1.077 0.020
216 H731 C73 single 1.077 0.020
216 H732 C73 single 1.077 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
216 O1 C1 N7 123.000 3.000
216 O1 C1 N2 123.000 3.000
216 N7 C1 N2 120.000 3.000
216 C1 N7 C71 127.000 3.000
216 C1 N7 C6 121.000 3.000
216 C71 N7 C6 112.000 3.000
216 N7 C71 H711 109.470 3.000
216 N7 C71 H712 109.470 3.000
216 N7 C71 C72 109.500 3.000
216 H711 C71 H712 107.900 3.000
216 H711 C71 C72 109.470 3.000
216 H712 C71 C72 109.470 3.000
216 C71 C72 H72 120.000 3.000
216 C71 C72 C73 120.000 3.000
216 H72 C72 C73 120.000 3.000
216 C72 C73 H732 120.000 3.000
216 C72 C73 H731 120.000 3.000
216 H732 C73 H731 120.000 3.000
216 N7 C6 H6 109.470 3.000
216 N7 C6 C61 105.000 3.000
216 N7 C6 C5 105.000 3.000
216 H6 C6 C61 108.340 3.000
216 H6 C6 C5 108.340 3.000
216 C61 C6 C5 111.000 3.000
216 C6 C61 H611 109.470 3.000
216 C6 C61 H612 109.470 3.000
216 C6 C61 C62 109.470 3.000
216 H611 C61 H612 107.900 3.000
216 H611 C61 C62 109.470 3.000
216 H612 C61 C62 109.470 3.000
216 C61 C62 C67 120.000 3.000
216 C61 C62 C63 120.000 3.000
216 C67 C62 C63 120.000 3.000
216 C62 C67 H67 120.000 3.000
216 C62 C67 C66 120.000 3.000
216 H67 C67 C66 120.000 3.000
216 C67 C66 H66 120.000 3.000
216 C67 C66 C65 120.000 3.000
216 H66 C66 C65 120.000 3.000
216 C66 C65 H65 120.000 3.000
216 C66 C65 C64 120.000 3.000
216 H65 C65 C64 120.000 3.000
216 C65 C64 H64 120.000 3.000
216 C65 C64 C63 120.000 3.000
216 H64 C64 C63 120.000 3.000
216 C64 C63 H63 120.000 3.000
216 C64 C63 C62 120.000 3.000
216 H63 C63 C62 120.000 3.000
216 C6 C5 H5 108.340 3.000
216 C6 C5 O5 109.470 3.000
216 C6 C5 C4 111.000 3.000
216 H5 C5 O5 109.470 3.000
216 H5 C5 C4 108.340 3.000
216 O5 C5 C4 109.470 3.000
216 C5 O5 HO5 109.470 3.000
216 C5 C4 H4 108.340 3.000
216 C5 C4 O4 109.470 3.000
216 C5 C4 C3 111.000 3.000
216 H4 C4 O4 109.470 3.000
216 H4 C4 C3 108.340 3.000
216 O4 C4 C3 109.470 3.000
216 C4 O4 HO4 109.470 3.000
216 C4 C3 H3 108.340 3.000
216 C4 C3 N2 105.000 3.000
216 C4 C3 C31 111.000 3.000
216 H3 C3 N2 109.470 3.000
216 H3 C3 C31 108.340 3.000
216 N2 C3 C31 105.000 3.000
216 C3 N2 C21 112.000 3.000
216 C3 N2 C1 121.000 3.000
216 C21 N2 C1 127.000 3.000
216 N2 C21 H211 109.470 3.000
216 N2 C21 H212 109.470 3.000
216 N2 C21 C22 109.500 3.000
216 H211 C21 H212 107.900 3.000
216 H211 C21 C22 109.470 3.000
216 H212 C21 C22 109.470 3.000
216 C21 C22 H22 120.000 3.000
216 C21 C22 C23 120.000 3.000
216 H22 C22 C23 120.000 3.000
216 C22 C23 H232 120.000 3.000
216 C22 C23 H231 120.000 3.000
216 H232 C23 H231 120.000 3.000
216 C3 C31 H311 109.470 3.000
216 C3 C31 H312 109.470 3.000
216 C3 C31 C32 109.470 3.000
216 H311 C31 H312 107.900 3.000
216 H311 C31 C32 109.470 3.000
216 H312 C31 C32 109.470 3.000
216 C31 C32 C37 120.000 3.000
216 C31 C32 C33 120.000 3.000
216 C37 C32 C33 120.000 3.000
216 C32 C37 H37 120.000 3.000
216 C32 C37 C36 120.000 3.000
216 H37 C37 C36 120.000 3.000
216 C37 C36 H36 120.000 3.000
216 C37 C36 C35 120.000 3.000
216 H36 C36 C35 120.000 3.000
216 C36 C35 H35 120.000 3.000
216 C36 C35 C34 120.000 3.000
216 H35 C35 C34 120.000 3.000
216 C35 C34 H34 120.000 3.000
216 C35 C34 C33 120.000 3.000
216 H34 C34 C33 120.000 3.000
216 C34 C33 H33 120.000 3.000
216 C34 C33 C32 120.000 3.000
216 H33 C33 C32 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
216 CONST_1 O1 C1 N7 C6 180.000 0.000 0
216 var_1 C1 N7 C71 C72 -84.522 20.000 1
216 var_2 N7 C71 C72 C73 119.975 20.000 1
216 CONST_2 C71 C72 C73 H731 179.999 0.000 0
216 var_3 C1 N7 C6 C5 78.805 20.000 3
216 var_4 N7 C6 C61 C62 172.849 20.000 3
216 var_5 C6 C61 C62 C67 -84.810 20.000 2
216 CONST_3 C61 C62 C63 C64 180.000 0.000 0
216 CONST_4 C61 C62 C67 C66 180.000 0.000 0
216 CONST_5 C62 C67 C66 C65 0.000 0.000 0
216 CONST_6 C67 C66 C65 C64 0.000 0.000 0
216 CONST_7 C66 C65 C64 C63 0.000 0.000 0
216 CONST_8 C65 C64 C63 C62 0.000 0.000 0
216 var_6 N7 C6 C5 C4 -53.520 20.000 3
216 var_7 C6 C5 O5 HO5 178.003 20.000 1
216 var_8 C6 C5 C4 C3 -30.959 20.000 3
216 var_9 C5 C4 O4 HO4 -58.754 20.000 1
216 var_10 C5 C4 C3 C31 -34.909 20.000 3
216 var_11 C4 C3 N2 C21 136.604 20.000 3
216 CONST_9 C3 N2 C1 O1 180.000 0.000 0
216 var_12 C3 N2 C21 C22 -90.013 20.000 1
216 var_13 N2 C21 C22 C23 120.008 20.000 1
216 CONST_10 C21 C22 C23 H231 -179.922 0.000 0
216 var_14 C4 C3 C31 C32 -120.527 20.000 3
216 var_15 C3 C31 C32 C37 -90.293 20.000 2
216 CONST_11 C31 C32 C33 C34 180.000 0.000 0
216 CONST_12 C31 C32 C37 C36 180.000 0.000 0
216 CONST_13 C32 C37 C36 C35 0.000 0.000 0
216 CONST_14 C37 C36 C35 C34 0.000 0.000 0
216 CONST_15 C36 C35 C34 C33 0.000 0.000 0
216 CONST_16 C35 C34 C33 C32 0.000 0.000 0
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
216 chir_01 C3 N2 C4 C31 negativ
216 chir_02 C4 O4 C3 C5 negativ
216 chir_03 C5 O5 C4 C6 positiv
216 chir_04 C6 N7 C5 C61 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
216 plan-1 N2 0.020
216 plan-1 C1 0.020
216 plan-1 C3 0.020
216 plan-1 C21 0.020
216 plan-2 N7 0.020
216 plan-2 C1 0.020
216 plan-2 C6 0.020
216 plan-2 C71 0.020
216 plan-3 C1 0.020
216 plan-3 O1 0.020
216 plan-3 N2 0.020
216 plan-3 N7 0.020
216 plan-4 C22 0.020
216 plan-4 C21 0.020
216 plan-4 C23 0.020
216 plan-4 H22 0.020
216 plan-4 H231 0.020
216 plan-4 H232 0.020
216 plan-5 C32 0.020
216 plan-5 C31 0.020
216 plan-5 C33 0.020
216 plan-5 C37 0.020
216 plan-5 C34 0.020
216 plan-5 C35 0.020
216 plan-5 C36 0.020
216 plan-5 H33 0.020
216 plan-5 H34 0.020
216 plan-5 H35 0.020
216 plan-5 H36 0.020
216 plan-5 H37 0.020
216 plan-6 C62 0.020
216 plan-6 C61 0.020
216 plan-6 C63 0.020
216 plan-6 C67 0.020
216 plan-6 C64 0.020
216 plan-6 C65 0.020
216 plan-6 C66 0.020
216 plan-6 H63 0.020
216 plan-6 H64 0.020
216 plan-6 H65 0.020
216 plan-6 H66 0.020
216 plan-6 H67 0.020
216 plan-7 C72 0.020
216 plan-7 C71 0.020
216 plan-7 C73 0.020
216 plan-7 H72 0.020
216 plan-7 H731 0.020
216 plan-7 H732 0.020
# ------------------------------------------------------
|
