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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
ORG ORG '4-(cyclohexylamino)-6-piperazin-1-yl' non-polymer 42 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ORG
#
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
ORG N15 N NS 0.000 0.000 0.000 0.000
ORG C9 C CSP 0.000 -1.069 -0.306 0.228
ORG C6 C CR6 0.000 -2.419 -0.691 0.516
ORG N1 N NRD6 0.000 -3.395 -0.367 -0.326
ORG N5 N NRD6 0.000 -2.694 -1.371 1.623
ORG C4 C CR6 0.000 -3.947 -1.728 1.890
ORG N8 N NT 0.000 -4.234 -2.434 3.041
ORG C14 C CH2 0.000 -4.923 -3.694 2.728
ORG H14 H H 0.000 -4.263 -4.332 2.136
ORG H14A H H 0.000 -5.829 -3.481 2.158
ORG C13 C CH2 0.000 -5.292 -4.407 4.031
ORG H13 H H 0.000 -5.779 -5.357 3.800
ORG H13A H H 0.000 -5.975 -3.780 4.608
ORG N12 N NH1 0.000 -4.073 -4.657 4.813
ORG HN12 H H 0.000 -3.752 -5.571 5.098
ORG C11 C CH2 0.000 -3.385 -3.396 5.126
ORG H11 H H 0.000 -2.478 -3.608 5.696
ORG H11A H H 0.000 -4.044 -2.758 5.717
ORG C10 C CH2 0.000 -3.015 -2.683 3.823
ORG H10A H H 0.000 -2.332 -3.311 3.245
ORG H10 H H 0.000 -2.527 -1.734 4.052
ORG N3 N NRD6 0.000 -4.923 -1.405 1.049
ORG C2 C CR6 0.000 -4.648 -0.725 -0.059
ORG N7 N NH1 0.000 -5.662 -0.389 -0.933
ORG HN7 H H 0.000 -6.614 -0.660 -0.730
ORG C16 C CH1 0.000 -5.359 0.360 -2.155
ORG H16 H H 0.000 -4.378 0.050 -2.541
ORG C21 C CH2 0.000 -5.333 1.857 -1.840
ORG H21 H H 0.000 -4.567 2.057 -1.089
ORG H21A H H 0.000 -6.308 2.164 -1.456
ORG C20 C CH2 0.000 -5.016 2.641 -3.115
ORG H20 H H 0.000 -4.041 2.334 -3.498
ORG H20A H H 0.000 -4.997 3.710 -2.890
ORG C19 C CH2 0.000 -6.091 2.359 -4.168
ORG H19 H H 0.000 -5.865 2.919 -5.077
ORG H19A H H 0.000 -7.066 2.668 -3.784
ORG C18 C CH2 0.000 -6.117 0.862 -4.482
ORG H18 H H 0.000 -5.142 0.554 -4.867
ORG H18A H H 0.000 -6.884 0.661 -5.234
ORG C17 C CH2 0.000 -6.433 0.079 -3.207
ORG H17A H H 0.000 -6.453 -0.990 -3.432
ORG H17 H H 0.000 -7.409 0.387 -2.824
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
ORG N15 n/a C9 START
ORG C9 N15 C6 .
ORG C6 C9 N5 .
ORG N1 C6 . .
ORG N5 C6 C4 .
ORG C4 N5 N3 .
ORG N8 C4 C14 .
ORG C14 N8 C13 .
ORG H14 C14 . .
ORG H14A C14 . .
ORG C13 C14 N12 .
ORG H13 C13 . .
ORG H13A C13 . .
ORG N12 C13 C11 .
ORG HN12 N12 . .
ORG C11 N12 C10 .
ORG H11 C11 . .
ORG H11A C11 . .
ORG C10 C11 H10 .
ORG H10A C10 . .
ORG H10 C10 . .
ORG N3 C4 C2 .
ORG C2 N3 N7 .
ORG N7 C2 C16 .
ORG HN7 N7 . .
ORG C16 N7 C21 .
ORG H16 C16 . .
ORG C21 C16 C20 .
ORG H21 C21 . .
ORG H21A C21 . .
ORG C20 C21 C19 .
ORG H20 C20 . .
ORG H20A C20 . .
ORG C19 C20 C18 .
ORG H19 C19 . .
ORG H19A C19 . .
ORG C18 C19 C17 .
ORG H18 C18 . .
ORG H18A C18 . .
ORG C17 C18 H17 .
ORG H17A C17 . .
ORG H17 C17 . END
ORG N1 C2 . ADD
ORG N8 C10 . ADD
ORG C16 C17 . 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
ORG N1 C2 double 1.350 0.020
ORG N1 C6 single 1.350 0.020
ORG C2 N3 single 1.350 0.020
ORG N7 C2 single 1.350 0.020
ORG N3 C4 double 1.350 0.020
ORG C4 N5 single 1.350 0.020
ORG N8 C4 single 1.405 0.020
ORG N5 C6 double 1.350 0.020
ORG C6 C9 single 1.285 0.020
ORG C16 N7 single 1.450 0.020
ORG HN7 N7 single 1.010 0.020
ORG N8 C10 single 1.469 0.020
ORG C14 N8 single 1.469 0.020
ORG C9 N15 triple 1.158 0.020
ORG C10 C11 single 1.524 0.020
ORG H10 C10 single 1.092 0.020
ORG H10A C10 single 1.092 0.020
ORG C11 N12 single 1.450 0.020
ORG H11 C11 single 1.092 0.020
ORG H11A C11 single 1.092 0.020
ORG N12 C13 single 1.450 0.020
ORG HN12 N12 single 1.010 0.020
ORG C13 C14 single 1.524 0.020
ORG H13 C13 single 1.092 0.020
ORG H13A C13 single 1.092 0.020
ORG H14 C14 single 1.092 0.020
ORG H14A C14 single 1.092 0.020
ORG C16 C17 single 1.524 0.020
ORG C21 C16 single 1.524 0.020
ORG H16 C16 single 1.099 0.020
ORG C17 C18 single 1.524 0.020
ORG H17 C17 single 1.092 0.020
ORG H17A C17 single 1.092 0.020
ORG C18 C19 single 1.524 0.020
ORG H18 C18 single 1.092 0.020
ORG H18A C18 single 1.092 0.020
ORG C19 C20 single 1.524 0.020
ORG H19 C19 single 1.092 0.020
ORG H19A C19 single 1.092 0.020
ORG C20 C21 single 1.524 0.020
ORG H20 C20 single 1.092 0.020
ORG H20A C20 single 1.092 0.020
ORG H21 C21 single 1.092 0.020
ORG H21A C21 single 1.092 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
ORG N15 C9 C6 180.000 3.000
ORG C9 C6 N1 120.000 3.000
ORG C9 C6 N5 120.000 3.000
ORG N1 C6 N5 120.000 3.000
ORG C6 N1 C2 120.000 3.000
ORG C6 N5 C4 120.000 3.000
ORG N5 C4 N8 120.000 3.000
ORG N5 C4 N3 120.000 3.000
ORG N8 C4 N3 120.000 3.000
ORG C4 N8 C14 109.500 3.000
ORG C4 N8 C10 109.500 3.000
ORG C14 N8 C10 109.470 3.000
ORG N8 C14 H14 109.470 3.000
ORG N8 C14 H14A 109.470 3.000
ORG N8 C14 C13 109.470 3.000
ORG H14 C14 H14A 107.900 3.000
ORG H14 C14 C13 109.470 3.000
ORG H14A C14 C13 109.470 3.000
ORG C14 C13 H13 109.470 3.000
ORG C14 C13 H13A 109.470 3.000
ORG C14 C13 N12 112.000 3.000
ORG H13 C13 H13A 107.900 3.000
ORG H13 C13 N12 109.470 3.000
ORG H13A C13 N12 109.470 3.000
ORG C13 N12 HN12 118.500 3.000
ORG C13 N12 C11 120.000 3.000
ORG HN12 N12 C11 118.500 3.000
ORG N12 C11 H11 109.470 3.000
ORG N12 C11 H11A 109.470 3.000
ORG N12 C11 C10 112.000 3.000
ORG H11 C11 H11A 107.900 3.000
ORG H11 C11 C10 109.470 3.000
ORG H11A C11 C10 109.470 3.000
ORG C11 C10 H10A 109.470 3.000
ORG C11 C10 H10 109.470 3.000
ORG C11 C10 N8 109.470 3.000
ORG H10A C10 H10 107.900 3.000
ORG H10A C10 N8 109.470 3.000
ORG H10 C10 N8 109.470 3.000
ORG C4 N3 C2 120.000 3.000
ORG N3 C2 N7 120.000 3.000
ORG N3 C2 N1 120.000 3.000
ORG N7 C2 N1 120.000 3.000
ORG C2 N7 HN7 120.000 3.000
ORG C2 N7 C16 120.000 3.000
ORG HN7 N7 C16 118.500 3.000
ORG N7 C16 H16 108.550 3.000
ORG N7 C16 C21 110.000 3.000
ORG N7 C16 C17 110.000 3.000
ORG H16 C16 C21 108.340 3.000
ORG H16 C16 C17 108.340 3.000
ORG C21 C16 C17 109.470 3.000
ORG C16 C21 H21 109.470 3.000
ORG C16 C21 H21A 109.470 3.000
ORG C16 C21 C20 111.000 3.000
ORG H21 C21 H21A 107.900 3.000
ORG H21 C21 C20 109.470 3.000
ORG H21A C21 C20 109.470 3.000
ORG C21 C20 H20 109.470 3.000
ORG C21 C20 H20A 109.470 3.000
ORG C21 C20 C19 111.000 3.000
ORG H20 C20 H20A 107.900 3.000
ORG H20 C20 C19 109.470 3.000
ORG H20A C20 C19 109.470 3.000
ORG C20 C19 H19 109.470 3.000
ORG C20 C19 H19A 109.470 3.000
ORG C20 C19 C18 111.000 3.000
ORG H19 C19 H19A 107.900 3.000
ORG H19 C19 C18 109.470 3.000
ORG H19A C19 C18 109.470 3.000
ORG C19 C18 H18 109.470 3.000
ORG C19 C18 H18A 109.470 3.000
ORG C19 C18 C17 111.000 3.000
ORG H18 C18 H18A 107.900 3.000
ORG H18 C18 C17 109.470 3.000
ORG H18A C18 C17 109.470 3.000
ORG C18 C17 H17A 109.470 3.000
ORG C18 C17 H17 109.470 3.000
ORG C18 C17 C16 111.000 3.000
ORG H17A C17 H17 107.900 3.000
ORG H17A C17 C16 109.470 3.000
ORG H17 C17 C16 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
ORG var_1 N15 C9 C6 N5 -177.532 20.000 1
ORG CONST_1 C9 C6 N1 C2 180.000 0.000 0
ORG CONST_2 C6 N1 C2 N3 0.000 0.000 0
ORG CONST_3 C9 C6 N5 C4 180.000 0.000 0
ORG CONST_4 C6 N5 C4 N3 0.000 0.000 0
ORG var_2 N5 C4 N8 C14 -123.805 20.000 1
ORG var_3 C4 N8 C10 C11 180.000 20.000 1
ORG var_4 C4 N8 C14 C13 180.000 20.000 1
ORG var_5 N8 C14 C13 N12 -60.000 20.000 3
ORG var_6 C14 C13 N12 C11 60.000 20.000 3
ORG var_7 C13 N12 C11 C10 -60.000 20.000 3
ORG var_8 N12 C11 C10 N8 60.000 20.000 3
ORG CONST_5 N5 C4 N3 C2 0.000 0.000 0
ORG CONST_6 C4 N3 C2 N7 180.000 0.000 0
ORG var_9 N3 C2 N7 C16 -179.972 20.000 1
ORG var_10 C2 N7 C16 C21 -85.032 20.000 3
ORG var_11 N7 C16 C17 C18 180.000 20.000 3
ORG var_12 N7 C16 C21 C20 180.000 20.000 3
ORG var_13 C16 C21 C20 C19 60.000 20.000 3
ORG var_14 C21 C20 C19 C18 -60.000 20.000 3
ORG var_15 C20 C19 C18 C17 60.000 20.000 3
ORG var_16 C19 C18 C17 C16 -60.000 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
ORG chir_01 N8 C4 C10 C14 positiv
ORG chir_02 C16 N7 C17 C21 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
ORG plan-1 N1 0.020
ORG plan-1 C2 0.020
ORG plan-1 C6 0.020
ORG plan-1 N3 0.020
ORG plan-1 C4 0.020
ORG plan-1 N5 0.020
ORG plan-1 N7 0.020
ORG plan-1 N8 0.020
ORG plan-1 C9 0.020
ORG plan-1 HN7 0.020
ORG plan-2 N7 0.020
ORG plan-2 C2 0.020
ORG plan-2 C16 0.020
ORG plan-2 HN7 0.020
ORG plan-3 N12 0.020
ORG plan-3 C11 0.020
ORG plan-3 C13 0.020
ORG plan-3 HN12 0.020
# ------------------------------------------------------
|
