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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
HTD HTD '"2-[(9aR)-2,7-dimethyl-9a,10-dihydro' non-polymer 41 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HTD
#
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
HTD O3B O OP -0.666 0.000 0.000 0.000
HTD PB P P 0.000 -0.831 -1.126 -0.576
HTD O1B O OP -0.666 -0.794 -2.311 0.364
HTD O2B O OP -0.666 -0.268 -1.531 -1.920
HTD O3A O O2 0.000 -2.353 -0.633 -0.757
HTD PA P P 0.000 -3.573 -0.373 0.260
HTD O1A O OP -0.500 -3.589 -1.437 1.294
HTD O2A O OP -0.500 -3.400 0.947 0.913
HTD O7 O O2 0.000 -4.963 -0.393 -0.552
HTD C7 C CH2 0.000 -6.238 -0.297 0.085
HTD H7 H H 0.000 -6.301 0.645 0.634
HTD H7A H H 0.000 -6.361 -1.130 0.780
HTD C6 C CH2 0.000 -7.341 -0.347 -0.974
HTD H6 H H 0.000 -7.277 -1.290 -1.521
HTD H6A H H 0.000 -7.216 0.486 -1.669
HTD C5 C C 0.000 -8.687 -0.245 -0.301
HTD S1 S S2 0.000 -9.631 -1.576 0.401
HTD C4 C C 0.000 -9.397 0.846 -0.118
HTD CM4 C CH3 0.000 -8.852 2.167 -0.596
HTD HM4B H H 0.000 -8.235 2.011 -1.443
HTD HM4A H H 0.000 -9.654 2.808 -0.859
HTD HM4 H H 0.000 -8.282 2.617 0.176
HTD N3 N N 0.000 -10.626 0.810 0.502
HTD C7, C CH2 0.000 -11.571 1.939 0.647
HTD H7, H H 0.000 -11.304 2.751 -0.033
HTD H7,A H H 0.000 -11.568 2.310 1.674
HTD C5, C CR6 0.000 -12.963 1.417 0.297
HTD C6, C CR16 0.000 -13.997 2.316 0.110
HTD H6, H H 0.000 -13.820 3.381 0.192
HTD N1, N NRD6 0.000 -15.208 1.856 -0.172
HTD C4, C CR6 0.000 -13.234 0.058 0.177
HTD "N4'" N NH1 0.000 -12.250 -0.907 0.339
HTD "HN4'" H H 0.000 -12.391 -1.848 -0.001
HTD C2 C CH1 0.000 -11.001 -0.534 1.016
HTD H2 H H 0.000 -11.090 -0.558 2.111
HTD N3, N NRD6 0.000 -14.477 -0.327 -0.110
HTD C2, C CR6 0.000 -15.434 0.563 -0.276
HTD CM2 C CH3 0.000 -16.828 0.086 -0.596
HTD HM2B H H 0.000 -16.984 -0.866 -0.160
HTD HM2A H H 0.000 -17.534 0.773 -0.207
HTD HM2 H H 0.000 -16.945 0.017 -1.646
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
HTD O3B n/a PB START
HTD PB O3B O3A .
HTD O1B PB . .
HTD O2B PB . .
HTD O3A PB PA .
HTD PA O3A O7 .
HTD O1A PA . .
HTD O2A PA . .
HTD O7 PA C7 .
HTD C7 O7 C6 .
HTD H7 C7 . .
HTD H7A C7 . .
HTD C6 C7 C5 .
HTD H6 C6 . .
HTD H6A C6 . .
HTD C5 C6 C4 .
HTD S1 C5 . .
HTD C4 C5 N3 .
HTD CM4 C4 HM4 .
HTD HM4B CM4 . .
HTD HM4A CM4 . .
HTD HM4 CM4 . .
HTD N3 C4 C7, .
HTD C7, N3 C5, .
HTD H7, C7, . .
HTD H7,A C7, . .
HTD C5, C7, C4, .
HTD C6, C5, N1, .
HTD H6, C6, . .
HTD N1, C6, . .
HTD C4, C5, N3, .
HTD "N4'" C4, C2 .
HTD "HN4'" "N4'" . .
HTD C2 "N4'" H2 .
HTD H2 C2 . .
HTD N3, C4, C2, .
HTD C2, N3, CM2 .
HTD CM2 C2, HM2 .
HTD HM2B CM2 . .
HTD HM2A CM2 . .
HTD HM2 CM2 . END
HTD S1 C2 . ADD
HTD C2 N3 . ADD
HTD N1, C2, . 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
HTD S1 C2 single 1.765 0.020
HTD S1 C5 single 1.665 0.020
HTD C2 N3 single 1.455 0.020
HTD C2 "N4'" single 1.450 0.020
HTD H2 C2 single 1.099 0.020
HTD C7, N3 single 1.455 0.020
HTD N3 C4 single 1.330 0.020
HTD CM4 C4 single 1.500 0.020
HTD C4 C5 double 1.330 0.020
HTD C5 C6 single 1.510 0.020
HTD C6 C7 single 1.524 0.020
HTD H6 C6 single 1.092 0.020
HTD H6A C6 single 1.092 0.020
HTD C7 O7 single 1.426 0.020
HTD H7 C7 single 1.092 0.020
HTD H7A C7 single 1.092 0.020
HTD O7 PA single 1.610 0.020
HTD O1A PA deloc 1.510 0.020
HTD O2A PA deloc 1.510 0.020
HTD PA O3A single 1.610 0.020
HTD O3A PB single 1.610 0.020
HTD O1B PB deloc 1.510 0.020
HTD O2B PB deloc 1.510 0.020
HTD PB O3B deloc 1.510 0.020
HTD N1, C6, double 1.337 0.020
HTD N1, C2, single 1.350 0.020
HTD CM2 C2, single 1.506 0.020
HTD C2, N3, double 1.350 0.020
HTD N3, C4, single 1.350 0.020
HTD "N4'" C4, single 1.350 0.020
HTD "HN4'" "N4'" single 1.010 0.020
HTD C4, C5, double 1.487 0.020
HTD C6, C5, single 1.390 0.020
HTD C5, C7, single 1.511 0.020
HTD H6, C6, single 1.083 0.020
HTD H7, C7, single 1.092 0.020
HTD H7,A C7, single 1.092 0.020
HTD HM2 CM2 single 1.059 0.020
HTD HM2A CM2 single 1.059 0.020
HTD HM2B CM2 single 1.059 0.020
HTD HM4 CM4 single 1.059 0.020
HTD HM4A CM4 single 1.059 0.020
HTD HM4B CM4 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
HTD O3B PB O1B 119.900 3.000
HTD O3B PB O2B 119.900 3.000
HTD O3B PB O3A 108.200 3.000
HTD O1B PB O2B 119.900 3.000
HTD O1B PB O3A 108.200 3.000
HTD O2B PB O3A 108.200 3.000
HTD PB O3A PA 120.500 3.000
HTD O3A PA O1A 108.200 3.000
HTD O3A PA O2A 108.200 3.000
HTD O3A PA O7 102.600 3.000
HTD O1A PA O2A 119.900 3.000
HTD O1A PA O7 108.200 3.000
HTD O2A PA O7 108.200 3.000
HTD PA O7 C7 120.500 3.000
HTD O7 C7 H7 109.470 3.000
HTD O7 C7 H7A 109.470 3.000
HTD O7 C7 C6 109.470 3.000
HTD H7 C7 H7A 107.900 3.000
HTD H7 C7 C6 109.470 3.000
HTD H7A C7 C6 109.470 3.000
HTD C7 C6 H6 109.470 3.000
HTD C7 C6 H6A 109.470 3.000
HTD C7 C6 C5 109.470 3.000
HTD H6 C6 H6A 107.900 3.000
HTD H6 C6 C5 109.470 3.000
HTD H6A C6 C5 109.470 3.000
HTD C6 C5 S1 120.000 3.000
HTD C6 C5 C4 120.000 3.000
HTD S1 C5 C4 120.000 3.000
HTD C5 S1 C2 95.987 3.000
HTD C5 C4 CM4 120.000 3.000
HTD C5 C4 N3 116.500 3.000
HTD CM4 C4 N3 116.500 3.000
HTD C4 CM4 HM4B 109.470 3.000
HTD C4 CM4 HM4A 109.470 3.000
HTD C4 CM4 HM4 109.470 3.000
HTD HM4B CM4 HM4A 109.470 3.000
HTD HM4B CM4 HM4 109.470 3.000
HTD HM4A CM4 HM4 109.470 3.000
HTD C4 N3 C7, 127.000 3.000
HTD C4 N3 C2 121.000 3.000
HTD C7, N3 C2 112.000 3.000
HTD N3 C7, H7, 109.470 3.000
HTD N3 C7, H7,A 109.470 3.000
HTD N3 C7, C5, 109.470 3.000
HTD H7, C7, H7,A 107.900 3.000
HTD H7, C7, C5, 109.470 3.000
HTD H7,A C7, C5, 109.470 3.000
HTD C7, C5, C6, 120.000 3.000
HTD C7, C5, C4, 120.000 3.000
HTD C6, C5, C4, 120.000 3.000
HTD C5, C6, H6, 120.000 3.000
HTD C5, C6, N1, 120.000 3.000
HTD H6, C6, N1, 120.000 3.000
HTD C6, N1, C2, 120.000 3.000
HTD C5, C4, "N4'" 120.000 3.000
HTD C5, C4, N3, 120.000 3.000
HTD "N4'" C4, N3, 120.000 3.000
HTD C4, "N4'" "HN4'" 120.000 3.000
HTD C4, "N4'" C2 120.000 3.000
HTD "HN4'" "N4'" C2 118.500 3.000
HTD "N4'" C2 H2 108.550 3.000
HTD "N4'" C2 S1 109.500 3.000
HTD "N4'" C2 N3 109.500 3.000
HTD S1 C2 N3 109.500 3.000
HTD H2 C2 S1 109.500 3.000
HTD H2 C2 N3 109.470 3.000
HTD C4, N3, C2, 120.000 3.000
HTD N3, C2, CM2 120.000 3.000
HTD N3, C2, N1, 120.000 3.000
HTD CM2 C2, N1, 120.000 3.000
HTD C2, CM2 HM2B 109.470 3.000
HTD C2, CM2 HM2A 109.470 3.000
HTD C2, CM2 HM2 109.470 3.000
HTD HM2B CM2 HM2A 109.470 3.000
HTD HM2B CM2 HM2 109.470 3.000
HTD HM2A CM2 HM2 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
HTD var_1 O3B PB O3A PA -74.957 20.000 1
HTD var_2 PB O3A PA O7 -160.057 20.000 1
HTD var_3 O3A PA O7 C7 174.947 20.000 1
HTD var_4 PA O7 C7 C6 -179.975 20.000 1
HTD var_5 O7 C7 C6 C5 -179.952 20.000 3
HTD var_6 C7 C6 C5 C4 95.012 20.000 3
HTD var_7 C6 C5 S1 C2 180.000 20.000 1
HTD var_8 C5 S1 C2 "N4'" 120.000 20.000 1
HTD var_9 C6 C5 C4 N3 180.000 20.000 1
HTD var_10 C5 C4 CM4 HM4 -89.979 20.000 1
HTD CONST_1 C5 C4 N3 C7, 180.000 0.000 0
HTD var_11 C4 N3 C7, C5, 120.000 20.000 1
HTD var_12 N3 C7, C5, C4, 0.000 20.000 2
HTD CONST_2 C7, C5, C6, N1, 180.000 0.000 0
HTD CONST_3 C5, C6, N1, C2, 0.000 0.000 0
HTD CONST_4 C6, N1, C2, N3, 0.000 0.000 0
HTD CONST_5 C7, C5, C4, N3, 180.000 0.000 0
HTD var_13 C5, C4, "N4'" C2 30.000 20.000 1
HTD var_14 C4, "N4'" C2 S1 -150.000 20.000 3
HTD var_15 "N4'" C2 N3 C4 -120.000 20.000 3
HTD CONST_6 C5, C4, N3, C2, 0.000 0.000 0
HTD CONST_7 C4, N3, C2, CM2 180.000 0.000 0
HTD var_16 N3, C2, CM2 HM2 -89.986 20.000 1
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
HTD chir_01 C2 S1 N3 "N4'" 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
HTD plan-1 N3 0.020
HTD plan-1 C2 0.020
HTD plan-1 C4 0.020
HTD plan-1 C7, 0.020
HTD plan-2 C4 0.020
HTD plan-2 N3 0.020
HTD plan-2 C5 0.020
HTD plan-2 CM4 0.020
HTD plan-3 C5 0.020
HTD plan-3 S1 0.020
HTD plan-3 C4 0.020
HTD plan-3 C6 0.020
HTD plan-4 N1, 0.020
HTD plan-4 C2, 0.020
HTD plan-4 C6, 0.020
HTD plan-4 N3, 0.020
HTD plan-4 C4, 0.020
HTD plan-4 C5, 0.020
HTD plan-4 CM2 0.020
HTD plan-4 "N4'" 0.020
HTD plan-4 C7, 0.020
HTD plan-4 H6, 0.020
HTD plan-4 "HN4'" 0.020
HTD plan-5 "N4'" 0.020
HTD plan-5 C2 0.020
HTD plan-5 C4, 0.020
HTD plan-5 "HN4'" 0.020
# ------------------------------------------------------
|
