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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
SLX SLX '(13aS)-3,10-dimethoxy-5,8,13,13a-tet' non-polymer 45 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SLX
#
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
SLX O4 O OH1 0.000 0.000 0.000 0.000
SLX HO4 H H 0.000 0.129 -0.532 -0.797
SLX C3 C CR6 0.000 -1.055 0.839 -0.181
SLX C2 C CR16 0.000 -2.331 0.433 0.163
SLX H2 H H 0.000 -2.488 -0.556 0.578
SLX C5 C CR6 0.000 -0.853 2.108 -0.714
SLX O6 O O2 0.000 0.397 2.517 -1.056
SLX C7 C CH3 0.000 0.525 3.833 -1.597
SLX H7B H H 0.000 0.179 4.541 -0.890
SLX H7A H H 0.000 1.542 4.026 -1.821
SLX H7 H H 0.000 -0.051 3.908 -2.483
SLX C8 C CR16 0.000 -1.935 2.953 -0.894
SLX H8 H H 0.000 -1.783 3.942 -1.309
SLX C9 C CR6 0.000 -3.212 2.540 -0.546
SLX C10 C CH2 0.000 -4.360 3.493 -0.759
SLX H10 H H 0.000 -4.653 3.480 -1.811
SLX H10A H H 0.000 -4.052 4.502 -0.480
SLX C11 C CH2 0.000 -5.545 3.063 0.106
SLX H11 H H 0.000 -6.419 3.669 -0.139
SLX H11A H H 0.000 -5.297 3.194 1.162
SLX N12 N NT 0.000 -5.839 1.646 -0.157
SLX C13 C CH2 0.000 -7.135 1.284 0.434
SLX H13 H H 0.000 -7.922 1.856 -0.063
SLX H13A H H 0.000 -7.122 1.534 1.497
SLX C18 C CR6 0.000 -7.400 -0.191 0.265
SLX C17 C CR6 0.000 -6.388 -1.084 -0.021
SLX C16 C CH2 0.000 -4.965 -0.628 -0.204
SLX H16 H H 0.000 -4.727 -0.622 -1.270
SLX H16A H H 0.000 -4.299 -1.323 0.312
SLX C14 C CH1 0.000 -4.780 0.781 0.370
SLX H14 H H 0.000 -4.855 0.740 1.466
SLX C1 C CR6 0.000 -3.414 1.283 -0.018
SLX C19 C CR6 0.000 -8.702 -0.651 0.419
SLX O20 O OH1 0.000 -9.704 0.226 0.696
SLX HO20 H H 0.000 -9.794 0.318 1.654
SLX C21 C CR6 0.000 -8.986 -2.007 0.291
SLX O22 O O2 0.000 -10.260 -2.456 0.442
SLX C23 C CH3 0.000 -10.475 -3.861 0.297
SLX H23B H H 0.000 -9.903 -4.383 1.019
SLX H23A H H 0.000 -11.502 -4.078 0.436
SLX H23 H H 0.000 -10.179 -4.165 -0.674
SLX C24 C CR16 0.000 -7.963 -2.898 0.009
SLX H24 H H 0.000 -8.176 -3.955 -0.089
SLX C25 C CR16 0.000 -6.671 -2.435 -0.146
SLX H25 H H 0.000 -5.873 -3.132 -0.367
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
SLX O4 n/a C3 START
SLX HO4 O4 . .
SLX C3 O4 C5 .
SLX C2 C3 H2 .
SLX H2 C2 . .
SLX C5 C3 C8 .
SLX O6 C5 C7 .
SLX C7 O6 H7 .
SLX H7B C7 . .
SLX H7A C7 . .
SLX H7 C7 . .
SLX C8 C5 C9 .
SLX H8 C8 . .
SLX C9 C8 C10 .
SLX C10 C9 C11 .
SLX H10 C10 . .
SLX H10A C10 . .
SLX C11 C10 N12 .
SLX H11 C11 . .
SLX H11A C11 . .
SLX N12 C11 C13 .
SLX C13 N12 C18 .
SLX H13 C13 . .
SLX H13A C13 . .
SLX C18 C13 C19 .
SLX C17 C18 C16 .
SLX C16 C17 C14 .
SLX H16 C16 . .
SLX H16A C16 . .
SLX C14 C16 C1 .
SLX H14 C14 . .
SLX C1 C14 . .
SLX C19 C18 C21 .
SLX O20 C19 HO20 .
SLX HO20 O20 . .
SLX C21 C19 C24 .
SLX O22 C21 C23 .
SLX C23 O22 H23 .
SLX H23B C23 . .
SLX H23A C23 . .
SLX H23 C23 . .
SLX C24 C21 C25 .
SLX H24 C24 . .
SLX C25 C24 H25 .
SLX H25 C25 . END
SLX C1 C2 . ADD
SLX C1 C9 . ADD
SLX N12 C14 . ADD
SLX C17 C25 . 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
SLX C1 C2 double 1.390 0.020
SLX C1 C9 single 1.487 0.020
SLX C1 C14 single 1.480 0.020
SLX C2 C3 single 1.390 0.020
SLX C5 C3 double 1.487 0.020
SLX C3 O4 single 1.362 0.020
SLX C8 C5 single 1.390 0.020
SLX O6 C5 single 1.370 0.020
SLX C9 C8 double 1.390 0.020
SLX C10 C9 single 1.511 0.020
SLX C11 C10 single 1.524 0.020
SLX N12 C11 single 1.469 0.020
SLX N12 C14 single 1.469 0.020
SLX C13 N12 single 1.469 0.020
SLX C14 C16 single 1.524 0.020
SLX C16 C17 single 1.511 0.020
SLX C17 C25 double 1.390 0.020
SLX C17 C18 single 1.487 0.020
SLX C25 C24 single 1.390 0.020
SLX C24 C21 double 1.390 0.020
SLX O22 C21 single 1.370 0.020
SLX C21 C19 single 1.487 0.020
SLX C23 O22 single 1.426 0.020
SLX O20 C19 single 1.362 0.020
SLX C19 C18 double 1.487 0.020
SLX C18 C13 single 1.511 0.020
SLX C7 O6 single 1.426 0.020
SLX H2 C2 single 1.083 0.020
SLX H8 C8 single 1.083 0.020
SLX H10 C10 single 1.092 0.020
SLX H10A C10 single 1.092 0.020
SLX H11 C11 single 1.092 0.020
SLX H11A C11 single 1.092 0.020
SLX H14 C14 single 1.099 0.020
SLX H16 C16 single 1.092 0.020
SLX H16A C16 single 1.092 0.020
SLX H25 C25 single 1.083 0.020
SLX H24 C24 single 1.083 0.020
SLX H23 C23 single 1.059 0.020
SLX H23A C23 single 1.059 0.020
SLX H23B C23 single 1.059 0.020
SLX HO20 O20 single 0.967 0.020
SLX H13 C13 single 1.092 0.020
SLX H13A C13 single 1.092 0.020
SLX H7 C7 single 1.059 0.020
SLX H7A C7 single 1.059 0.020
SLX H7B C7 single 1.059 0.020
SLX HO4 O4 single 0.967 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
SLX HO4 O4 C3 109.470 3.000
SLX O4 C3 C2 120.000 3.000
SLX O4 C3 C5 120.000 3.000
SLX C2 C3 C5 120.000 3.000
SLX C3 C2 H2 120.000 3.000
SLX C3 C2 C1 120.000 3.000
SLX H2 C2 C1 120.000 3.000
SLX C3 C5 O6 120.000 3.000
SLX C3 C5 C8 120.000 3.000
SLX O6 C5 C8 120.000 3.000
SLX C5 O6 C7 120.000 3.000
SLX O6 C7 H7B 109.470 3.000
SLX O6 C7 H7A 109.470 3.000
SLX O6 C7 H7 109.470 3.000
SLX H7B C7 H7A 109.470 3.000
SLX H7B C7 H7 109.470 3.000
SLX H7A C7 H7 109.470 3.000
SLX C5 C8 H8 120.000 3.000
SLX C5 C8 C9 120.000 3.000
SLX H8 C8 C9 120.000 3.000
SLX C8 C9 C10 120.000 3.000
SLX C8 C9 C1 120.000 3.000
SLX C10 C9 C1 120.000 3.000
SLX C9 C10 H10 109.470 3.000
SLX C9 C10 H10A 109.470 3.000
SLX C9 C10 C11 109.470 3.000
SLX H10 C10 H10A 107.900 3.000
SLX H10 C10 C11 109.470 3.000
SLX H10A C10 C11 109.470 3.000
SLX C10 C11 H11 109.470 3.000
SLX C10 C11 H11A 109.470 3.000
SLX C10 C11 N12 109.470 3.000
SLX H11 C11 H11A 107.900 3.000
SLX H11 C11 N12 109.470 3.000
SLX H11A C11 N12 109.470 3.000
SLX C11 N12 C13 109.470 3.000
SLX C11 N12 C14 109.470 3.000
SLX C13 N12 C14 109.470 3.000
SLX N12 C13 H13 109.470 3.000
SLX N12 C13 H13A 109.470 3.000
SLX N12 C13 C18 109.500 3.000
SLX H13 C13 H13A 107.900 3.000
SLX H13 C13 C18 109.470 3.000
SLX H13A C13 C18 109.470 3.000
SLX C13 C18 C17 120.000 3.000
SLX C13 C18 C19 120.000 3.000
SLX C17 C18 C19 120.000 3.000
SLX C18 C17 C16 120.000 3.000
SLX C18 C17 C25 120.000 3.000
SLX C16 C17 C25 120.000 3.000
SLX C17 C16 H16 109.470 3.000
SLX C17 C16 H16A 109.470 3.000
SLX C17 C16 C14 109.470 3.000
SLX H16 C16 H16A 107.900 3.000
SLX H16 C16 C14 109.470 3.000
SLX H16A C16 C14 109.470 3.000
SLX C16 C14 H14 108.340 3.000
SLX C16 C14 C1 109.470 3.000
SLX C16 C14 N12 109.500 3.000
SLX H14 C14 C1 109.470 3.000
SLX H14 C14 N12 109.500 3.000
SLX C1 C14 N12 109.500 3.000
SLX C14 C1 C2 120.000 3.000
SLX C14 C1 C9 120.000 3.000
SLX C2 C1 C9 120.000 3.000
SLX C18 C19 O20 120.000 3.000
SLX C18 C19 C21 120.000 3.000
SLX O20 C19 C21 120.000 3.000
SLX C19 O20 HO20 109.470 3.000
SLX C19 C21 O22 120.000 3.000
SLX C19 C21 C24 120.000 3.000
SLX O22 C21 C24 120.000 3.000
SLX C21 O22 C23 120.000 3.000
SLX O22 C23 H23B 109.470 3.000
SLX O22 C23 H23A 109.470 3.000
SLX O22 C23 H23 109.470 3.000
SLX H23B C23 H23A 109.470 3.000
SLX H23B C23 H23 109.470 3.000
SLX H23A C23 H23 109.470 3.000
SLX C21 C24 H24 120.000 3.000
SLX C21 C24 C25 120.000 3.000
SLX H24 C24 C25 120.000 3.000
SLX C24 C25 H25 120.000 3.000
SLX C24 C25 C17 120.000 3.000
SLX H25 C25 C17 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
SLX var_1 HO4 O4 C3 C5 -90.061 20.000 1
SLX CONST_1 O4 C3 C2 C1 180.000 0.000 0
SLX CONST_2 O4 C3 C5 C8 180.000 0.000 0
SLX var_2 C3 C5 O6 C7 179.961 20.000 1
SLX var_3 C5 O6 C7 H7 -59.951 20.000 1
SLX CONST_3 C3 C5 C8 C9 0.000 0.000 0
SLX CONST_4 C5 C8 C9 C10 180.000 0.000 0
SLX var_4 C8 C9 C10 C11 -150.000 20.000 2
SLX var_5 C9 C10 C11 N12 -60.000 20.000 3
SLX var_6 C10 C11 N12 C13 180.000 20.000 1
SLX var_7 C11 N12 C14 C16 180.000 20.000 1
SLX var_8 C11 N12 C13 C18 180.000 20.000 1
SLX var_9 N12 C13 C18 C19 -150.000 20.000 2
SLX CONST_5 C13 C18 C17 C16 0.000 0.000 0
SLX CONST_6 C18 C17 C25 C24 0.000 0.000 0
SLX var_10 C18 C17 C16 C14 30.000 20.000 2
SLX var_11 C17 C16 C14 C1 180.000 20.000 3
SLX var_12 C16 C14 C1 C2 -60.000 20.000 1
SLX CONST_7 C14 C1 C2 C3 180.000 0.000 0
SLX CONST_8 C14 C1 C9 C8 180.000 0.000 0
SLX CONST_9 C13 C18 C19 C21 180.000 0.000 0
SLX var_13 C18 C19 O20 HO20 -89.985 20.000 1
SLX CONST_10 C18 C19 C21 C24 0.000 0.000 0
SLX var_14 C19 C21 O22 C23 -179.999 20.000 1
SLX var_15 C21 O22 C23 H23 -59.940 20.000 1
SLX CONST_11 C19 C21 C24 C25 0.000 0.000 0
SLX CONST_12 C21 C24 C25 C17 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
SLX chir_01 N12 C11 C14 C13 negativ
SLX chir_02 C14 C1 N12 C16 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
SLX plan-1 C1 0.020
SLX plan-1 C2 0.020
SLX plan-1 C9 0.020
SLX plan-1 C14 0.020
SLX plan-1 C3 0.020
SLX plan-1 C5 0.020
SLX plan-1 C8 0.020
SLX plan-1 H2 0.020
SLX plan-1 O4 0.020
SLX plan-1 O6 0.020
SLX plan-1 H8 0.020
SLX plan-1 C10 0.020
SLX plan-2 C17 0.020
SLX plan-2 C16 0.020
SLX plan-2 C25 0.020
SLX plan-2 C18 0.020
SLX plan-2 C24 0.020
SLX plan-2 C21 0.020
SLX plan-2 C19 0.020
SLX plan-2 H25 0.020
SLX plan-2 H24 0.020
SLX plan-2 O22 0.020
SLX plan-2 O20 0.020
SLX plan-2 C13 0.020
# ------------------------------------------------------
|
