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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
ATE ATE '16,17-ANDROSTENE-3-OL ' non-polymer 50 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ATE
#
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
ATE O1 O OH1 0.000 0.000 0.000 0.000
ATE HO1 H H 0.000 0.611 0.729 0.175
ATE C3 C CH1 0.000 -0.499 0.108 -1.334
ATE H3 H H 0.000 0.339 0.061 -2.044
ATE C4 C CH2 0.000 -1.467 -1.044 -1.612
ATE H41 H H 0.000 -0.943 -1.995 -1.495
ATE H42 H H 0.000 -1.847 -0.962 -2.633
ATE C5 C CH1 0.000 -2.634 -0.978 -0.625
ATE H5 H H 0.000 -2.253 -1.056 0.403
ATE C10 C CT 0.000 -3.372 0.338 -0.796
ATE C19 C CH3 0.000 -3.900 0.453 -2.227
ATE H193 H H 0.000 -4.567 -0.346 -2.424
ATE H192 H H 0.000 -4.409 1.374 -2.345
ATE H191 H H 0.000 -3.089 0.409 -2.908
ATE C1 C CH2 0.000 -2.399 1.505 -0.511
ATE H11 H H 0.000 -2.019 1.424 0.509
ATE H12 H H 0.000 -2.924 2.456 -0.628
ATE C2 C CH2 0.000 -1.232 1.441 -1.498
ATE H22 H H 0.000 -0.542 2.264 -1.300
ATE H21 H H 0.000 -1.613 1.526 -2.518
ATE C9 C CH1 0.000 -4.537 0.419 0.193
ATE H9 H H 0.000 -4.145 0.295 1.212
ATE C8 C CH1 0.000 -5.508 -0.733 -0.110
ATE H8 H H 0.000 -5.894 -0.647 -1.135
ATE C7 C CH2 0.000 -4.776 -2.063 0.072
ATE H71 H H 0.000 -5.465 -2.887 -0.127
ATE H72 H H 0.000 -4.407 -2.138 1.097
ATE C6 C CH2 0.000 -3.599 -2.133 -0.903
ATE H62 H H 0.000 -3.971 -2.059 -1.927
ATE H61 H H 0.000 -3.077 -3.084 -0.775
ATE C14 C CH1 0.000 -6.653 -0.604 0.900
ATE H14 H H 0.000 -6.285 -0.606 1.936
ATE C13 C CT 0.000 -7.378 0.729 0.546
ATE C18 C CH3 0.000 -7.585 0.794 -0.969
ATE H183 H H 0.000 -8.130 -0.056 -1.288
ATE H182 H H 0.000 -8.125 1.672 -1.215
ATE H181 H H 0.000 -6.643 0.812 -1.454
ATE C12 C CH2 0.000 -6.473 1.860 0.970
ATE H121 H H 0.000 -6.191 1.754 2.020
ATE H122 H H 0.000 -6.964 2.824 0.822
ATE C11 C CH2 0.000 -5.212 1.782 0.088
ATE H112 H H 0.000 -4.518 2.560 0.412
ATE H111 H H 0.000 -5.506 1.965 -0.947
ATE C17 C C1 0.000 -8.701 0.557 1.211
ATE H17 H H 0.000 -9.324 1.359 1.570
ATE C16 C C1 0.000 -8.994 -0.737 1.293
ATE H16 H H 0.000 -9.903 -1.144 1.702
ATE C15 C CH2 0.000 -7.842 -1.560 0.717
ATE H152 H H 0.000 -7.966 -1.789 -0.344
ATE H151 H H 0.000 -7.656 -2.484 1.268
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
ATE O1 n/a C3 START
ATE HO1 O1 . .
ATE C3 O1 C4 .
ATE H3 C3 . .
ATE C4 C3 C5 .
ATE H41 C4 . .
ATE H42 C4 . .
ATE C5 C4 C10 .
ATE H5 C5 . .
ATE C10 C5 C9 .
ATE C19 C10 H191 .
ATE H193 C19 . .
ATE H192 C19 . .
ATE H191 C19 . .
ATE C1 C10 C2 .
ATE H11 C1 . .
ATE H12 C1 . .
ATE C2 C1 H21 .
ATE H22 C2 . .
ATE H21 C2 . .
ATE C9 C10 C8 .
ATE H9 C9 . .
ATE C8 C9 C14 .
ATE H8 C8 . .
ATE C7 C8 C6 .
ATE H71 C7 . .
ATE H72 C7 . .
ATE C6 C7 H61 .
ATE H62 C6 . .
ATE H61 C6 . .
ATE C14 C8 C13 .
ATE H14 C14 . .
ATE C13 C14 C17 .
ATE C18 C13 H181 .
ATE H183 C18 . .
ATE H182 C18 . .
ATE H181 C18 . .
ATE C12 C13 C11 .
ATE H121 C12 . .
ATE H122 C12 . .
ATE C11 C12 H111 .
ATE H112 C11 . .
ATE H111 C11 . .
ATE C17 C13 C16 .
ATE H17 C17 . .
ATE C16 C17 C15 .
ATE H16 C16 . .
ATE C15 C16 H151 .
ATE H152 C15 . .
ATE H151 C15 . END
ATE C3 C2 . ADD
ATE C5 C6 . ADD
ATE C9 C11 . ADD
ATE C14 C15 . 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
ATE C3 O1 single 1.432 0.020
ATE HO1 O1 single 0.967 0.020
ATE C3 C2 single 1.524 0.020
ATE C4 C3 single 1.524 0.020
ATE H3 C3 single 1.099 0.020
ATE C2 C1 single 1.524 0.020
ATE H21 C2 single 1.092 0.020
ATE H22 C2 single 1.092 0.020
ATE C1 C10 single 1.524 0.020
ATE H11 C1 single 1.092 0.020
ATE H12 C1 single 1.092 0.020
ATE C5 C4 single 1.524 0.020
ATE H41 C4 single 1.092 0.020
ATE H42 C4 single 1.092 0.020
ATE C5 C6 single 1.524 0.020
ATE C10 C5 single 1.524 0.020
ATE H5 C5 single 1.099 0.020
ATE C6 C7 single 1.524 0.020
ATE H61 C6 single 1.092 0.020
ATE H62 C6 single 1.092 0.020
ATE C19 C10 single 1.524 0.020
ATE C9 C10 single 1.524 0.020
ATE H191 C19 single 1.059 0.020
ATE H192 C19 single 1.059 0.020
ATE H193 C19 single 1.059 0.020
ATE C9 C11 single 1.524 0.020
ATE C8 C9 single 1.524 0.020
ATE H9 C9 single 1.099 0.020
ATE C11 C12 single 1.524 0.020
ATE H111 C11 single 1.092 0.020
ATE H112 C11 single 1.092 0.020
ATE C7 C8 single 1.524 0.020
ATE C14 C8 single 1.524 0.020
ATE H8 C8 single 1.099 0.020
ATE H71 C7 single 1.092 0.020
ATE H72 C7 single 1.092 0.020
ATE C14 C15 single 1.524 0.020
ATE C13 C14 single 1.524 0.020
ATE H14 C14 single 1.099 0.020
ATE C15 C16 single 1.510 0.020
ATE H151 C15 single 1.092 0.020
ATE H152 C15 single 1.092 0.020
ATE C12 C13 single 1.524 0.020
ATE C18 C13 single 1.524 0.020
ATE C17 C13 single 1.510 0.020
ATE H121 C12 single 1.092 0.020
ATE H122 C12 single 1.092 0.020
ATE H181 C18 single 1.059 0.020
ATE H182 C18 single 1.059 0.020
ATE H183 C18 single 1.059 0.020
ATE C16 C17 double 1.330 0.020
ATE H17 C17 single 1.077 0.020
ATE H16 C16 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
ATE HO1 O1 C3 109.470 3.000
ATE O1 C3 H3 109.470 3.000
ATE O1 C3 C4 109.470 3.000
ATE O1 C3 C2 109.470 3.000
ATE H3 C3 C4 108.340 3.000
ATE H3 C3 C2 108.340 3.000
ATE C4 C3 C2 109.470 3.000
ATE C3 C4 H41 109.470 3.000
ATE C3 C4 H42 109.470 3.000
ATE C3 C4 C5 111.000 3.000
ATE H41 C4 H42 107.900 3.000
ATE H41 C4 C5 109.470 3.000
ATE H42 C4 C5 109.470 3.000
ATE C4 C5 H5 108.340 3.000
ATE C4 C5 C10 111.000 3.000
ATE C4 C5 C6 109.470 3.000
ATE H5 C5 C10 108.340 3.000
ATE H5 C5 C6 108.340 3.000
ATE C10 C5 C6 111.000 3.000
ATE C5 C10 C1 111.000 3.000
ATE C5 C10 C19 111.000 3.000
ATE C5 C10 C9 111.000 3.000
ATE C1 C10 C19 111.000 3.000
ATE C1 C10 C9 111.000 3.000
ATE C19 C10 C9 111.000 3.000
ATE C10 C1 H11 109.470 3.000
ATE C10 C1 H12 109.470 3.000
ATE C10 C1 C2 111.000 3.000
ATE H11 C1 H12 107.900 3.000
ATE H11 C1 C2 109.470 3.000
ATE H12 C1 C2 109.470 3.000
ATE C1 C2 H22 109.470 3.000
ATE C1 C2 H21 109.470 3.000
ATE C1 C2 C3 111.000 3.000
ATE H22 C2 H21 107.900 3.000
ATE H22 C2 C3 109.470 3.000
ATE H21 C2 C3 109.470 3.000
ATE C10 C19 H193 109.470 3.000
ATE C10 C19 H192 109.470 3.000
ATE C10 C19 H191 109.470 3.000
ATE H193 C19 H192 109.470 3.000
ATE H193 C19 H191 109.470 3.000
ATE H192 C19 H191 109.470 3.000
ATE C10 C9 H9 108.340 3.000
ATE C10 C9 C8 111.000 3.000
ATE C10 C9 C11 111.000 3.000
ATE H9 C9 C8 108.340 3.000
ATE H9 C9 C11 108.340 3.000
ATE C8 C9 C11 111.000 3.000
ATE C9 C8 H8 108.340 3.000
ATE C9 C8 C7 111.000 3.000
ATE C9 C8 C14 111.000 3.000
ATE H8 C8 C7 108.340 3.000
ATE H8 C8 C14 108.340 3.000
ATE C7 C8 C14 111.000 3.000
ATE C8 C7 H71 109.470 3.000
ATE C8 C7 H72 109.470 3.000
ATE C8 C7 C6 111.000 3.000
ATE H71 C7 H72 107.900 3.000
ATE H71 C7 C6 109.470 3.000
ATE H72 C7 C6 109.470 3.000
ATE C7 C6 H62 109.470 3.000
ATE C7 C6 H61 109.470 3.000
ATE C7 C6 C5 111.000 3.000
ATE H62 C6 H61 107.900 3.000
ATE H62 C6 C5 109.470 3.000
ATE H61 C6 C5 109.470 3.000
ATE C8 C14 H14 108.340 3.000
ATE C8 C14 C13 111.000 3.000
ATE C8 C14 C15 111.000 3.000
ATE H14 C14 C13 108.340 3.000
ATE H14 C14 C15 108.340 3.000
ATE C13 C14 C15 111.000 3.000
ATE C14 C13 C12 111.000 3.000
ATE C14 C13 C18 111.000 3.000
ATE C14 C13 C17 109.470 3.000
ATE C12 C13 C18 111.000 3.000
ATE C12 C13 C17 109.470 3.000
ATE C18 C13 C17 109.470 3.000
ATE C13 C12 H121 109.470 3.000
ATE C13 C12 H122 109.470 3.000
ATE C13 C12 C11 111.000 3.000
ATE H121 C12 H122 107.900 3.000
ATE H121 C12 C11 109.470 3.000
ATE H122 C12 C11 109.470 3.000
ATE C12 C11 H112 109.470 3.000
ATE C12 C11 H111 109.470 3.000
ATE C12 C11 C9 111.000 3.000
ATE H112 C11 H111 107.900 3.000
ATE H112 C11 C9 109.470 3.000
ATE H111 C11 C9 109.470 3.000
ATE C13 C18 H183 109.470 3.000
ATE C13 C18 H182 109.470 3.000
ATE C13 C18 H181 109.470 3.000
ATE H183 C18 H182 109.470 3.000
ATE H183 C18 H181 109.470 3.000
ATE H182 C18 H181 109.470 3.000
ATE C13 C17 H17 120.000 3.000
ATE C13 C17 C16 120.000 3.000
ATE H17 C17 C16 120.000 3.000
ATE C17 C16 H16 120.000 3.000
ATE C17 C16 C15 120.000 3.000
ATE H16 C16 C15 120.000 3.000
ATE C16 C15 H152 109.470 3.000
ATE C16 C15 H151 109.470 3.000
ATE C16 C15 C14 109.470 3.000
ATE H152 C15 H151 107.900 3.000
ATE H152 C15 C14 109.470 3.000
ATE H151 C15 C14 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
ATE var_1 HO1 O1 C3 C4 -179.971 20.000 1
ATE var_2 O1 C3 C2 C1 -60.000 20.000 3
ATE var_3 O1 C3 C4 C5 60.000 20.000 3
ATE var_4 C3 C4 C5 C10 60.000 20.000 3
ATE var_5 C4 C5 C6 C7 180.000 20.000 3
ATE var_6 C4 C5 C10 C9 180.000 20.000 1
ATE var_7 C5 C10 C1 C2 60.000 20.000 1
ATE var_8 C10 C1 C2 C3 -60.000 20.000 3
ATE var_9 C5 C10 C19 H191 -59.659 20.000 1
ATE var_10 C5 C10 C9 C8 -60.000 20.000 1
ATE var_11 C10 C9 C11 C12 180.000 20.000 3
ATE var_12 C10 C9 C8 C14 180.000 20.000 3
ATE var_13 C9 C8 C7 C6 -60.000 20.000 3
ATE var_14 C8 C7 C6 C5 60.000 20.000 3
ATE var_15 C9 C8 C14 C13 60.000 20.000 3
ATE var_16 C8 C14 C15 C16 -150.000 20.000 3
ATE var_17 C8 C14 C13 C17 150.000 20.000 1
ATE var_18 C14 C13 C12 C11 60.000 20.000 1
ATE var_19 C13 C12 C11 C9 -60.000 20.000 3
ATE var_20 C14 C13 C18 H181 -63.117 20.000 1
ATE var_21 C14 C13 C17 C16 -30.000 20.000 1
ATE var_22 C13 C17 C16 C15 0.000 20.000 1
ATE var_23 C17 C16 C15 C14 30.000 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
ATE chir_01 C3 O1 C2 C4 positiv
ATE chir_02 C5 C4 C6 C10 positiv
ATE chir_03 C10 C1 C5 C19 positiv
ATE chir_04 C9 C10 C11 C8 negativ
ATE chir_05 C8 C9 C7 C14 negativ
ATE chir_06 C14 C8 C15 C13 positiv
ATE chir_07 C13 C14 C12 C18 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
ATE plan-1 C17 0.020
ATE plan-1 C13 0.020
ATE plan-1 C16 0.020
ATE plan-1 H17 0.020
ATE plan-1 H16 0.020
ATE plan-2 C16 0.020
ATE plan-2 C15 0.020
ATE plan-2 C17 0.020
ATE plan-2 H16 0.020
ATE plan-2 H17 0.020
# ------------------------------------------------------
|
