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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
007 007 '1-METHYLAMINE-1-BENZYL-CYCLOPENTANE ' non-polymer 30 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_007
#
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
007 N13 N NH2 0.000 0.000 0.000 0.000
007 H131 H H 0.000 0.724 0.484 0.517
007 H132 H H 0.000 -0.013 0.061 -1.011
007 C12 C CH2 0.000 -1.021 -0.782 0.710
007 H121 H H 0.000 -0.720 -0.912 1.751
007 H122 H H 0.000 -1.122 -1.761 0.237
007 C3 C CT 0.000 -2.361 -0.045 0.651
007 C1 C CH2 0.000 -3.410 -0.787 1.504
007 H1C2 H H 0.000 -3.152 -1.838 1.646
007 H1C1 H H 0.000 -4.412 -0.713 1.076
007 C5 C CH2 0.000 -2.216 1.360 1.259
007 H5C1 H H 0.000 -2.486 2.128 0.531
007 H5C2 H H 0.000 -1.193 1.531 1.603
007 C4 C CH2 0.000 -3.181 1.424 2.459
007 H4C1 H H 0.000 -4.146 1.856 2.186
007 H4C2 H H 0.000 -2.757 1.982 3.296
007 C2 C CH2 0.000 -3.374 -0.056 2.869
007 H2C2 H H 0.000 -4.313 -0.227 3.400
007 H2C1 H H 0.000 -2.545 -0.439 3.467
007 C6 C CR6 0.000 -2.832 0.055 -0.776
007 C8 C CR16 0.000 -2.401 1.095 -1.575
007 H8 H H 0.000 -1.727 1.842 -1.175
007 C10 C CR16 0.000 -2.831 1.184 -2.886
007 H10 H H 0.000 -2.488 1.996 -3.515
007 C11 C CR16 0.000 -3.698 0.237 -3.395
007 H11 H H 0.000 -4.036 0.307 -4.421
007 C9 C CR16 0.000 -4.133 -0.802 -2.593
007 H9 H H 0.000 -4.814 -1.544 -2.992
007 C7 C CR16 0.000 -3.701 -0.893 -1.284
007 H7 H H 0.000 -4.042 -1.706 -0.656
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
007 N13 n/a C12 START
007 H131 N13 . .
007 H132 N13 . .
007 C12 N13 C3 .
007 H121 C12 . .
007 H122 C12 . .
007 C3 C12 C6 .
007 C1 C3 H1C1 .
007 H1C2 C1 . .
007 H1C1 C1 . .
007 C5 C3 C4 .
007 H5C1 C5 . .
007 H5C2 C5 . .
007 C4 C5 C2 .
007 H4C1 C4 . .
007 H4C2 C4 . .
007 C2 C4 H2C1 .
007 H2C2 C2 . .
007 H2C1 C2 . .
007 C6 C3 C8 .
007 C8 C6 C10 .
007 H8 C8 . .
007 C10 C8 C11 .
007 H10 C10 . .
007 C11 C10 C9 .
007 H11 C11 . .
007 C9 C11 C7 .
007 H9 C9 . .
007 C7 C9 H7 .
007 H7 C7 . END
007 C1 C2 . ADD
007 C6 C7 . 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
007 C1 C2 single 1.524 0.020
007 C1 C3 single 1.524 0.020
007 H1C1 C1 single 1.092 0.020
007 H1C2 C1 single 1.092 0.020
007 C2 C4 single 1.524 0.020
007 H2C1 C2 single 1.092 0.020
007 H2C2 C2 single 1.092 0.020
007 C5 C3 single 1.524 0.020
007 C6 C3 single 1.500 0.020
007 C3 C12 single 1.524 0.020
007 C4 C5 single 1.524 0.020
007 H4C1 C4 single 1.092 0.020
007 H4C2 C4 single 1.092 0.020
007 H5C1 C5 single 1.092 0.020
007 H5C2 C5 single 1.092 0.020
007 C6 C7 single 1.390 0.020
007 C8 C6 double 1.390 0.020
007 C7 C9 double 1.390 0.020
007 H7 C7 single 1.083 0.020
007 C10 C8 single 1.390 0.020
007 H8 C8 single 1.083 0.020
007 C9 C11 single 1.390 0.020
007 H9 C9 single 1.083 0.020
007 C11 C10 double 1.390 0.020
007 H10 C10 single 1.083 0.020
007 H11 C11 single 1.083 0.020
007 C12 N13 single 1.450 0.020
007 H121 C12 single 1.092 0.020
007 H122 C12 single 1.092 0.020
007 H131 N13 single 1.010 0.020
007 H132 N13 single 1.010 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
007 H131 N13 H132 120.000 3.000
007 H131 N13 C12 120.000 3.000
007 H132 N13 C12 120.000 3.000
007 N13 C12 H121 109.470 3.000
007 N13 C12 H122 109.470 3.000
007 N13 C12 C3 109.500 3.000
007 H121 C12 H122 107.900 3.000
007 H121 C12 C3 109.470 3.000
007 H122 C12 C3 109.470 3.000
007 C12 C3 C1 111.000 3.000
007 C12 C3 C5 111.000 3.000
007 C12 C3 C6 109.500 3.000
007 C1 C3 C5 111.000 3.000
007 C1 C3 C6 109.500 3.000
007 C5 C3 C6 109.500 3.000
007 C3 C1 H1C2 109.470 3.000
007 C3 C1 H1C1 109.470 3.000
007 C3 C1 C2 111.000 3.000
007 H1C2 C1 H1C1 107.900 3.000
007 H1C2 C1 C2 109.470 3.000
007 H1C1 C1 C2 109.470 3.000
007 C3 C5 H5C1 109.470 3.000
007 C3 C5 H5C2 109.470 3.000
007 C3 C5 C4 111.000 3.000
007 H5C1 C5 H5C2 107.900 3.000
007 H5C1 C5 C4 109.470 3.000
007 H5C2 C5 C4 109.470 3.000
007 C5 C4 H4C1 109.470 3.000
007 C5 C4 H4C2 109.470 3.000
007 C5 C4 C2 111.000 3.000
007 H4C1 C4 H4C2 107.900 3.000
007 H4C1 C4 C2 109.470 3.000
007 H4C2 C4 C2 109.470 3.000
007 C4 C2 H2C2 109.470 3.000
007 C4 C2 H2C1 109.470 3.000
007 C4 C2 C1 111.000 3.000
007 H2C2 C2 H2C1 107.900 3.000
007 H2C2 C2 C1 109.470 3.000
007 H2C1 C2 C1 109.470 3.000
007 C3 C6 C8 120.000 3.000
007 C3 C6 C7 120.000 3.000
007 C8 C6 C7 120.000 3.000
007 C6 C8 H8 120.000 3.000
007 C6 C8 C10 120.000 3.000
007 H8 C8 C10 120.000 3.000
007 C8 C10 H10 120.000 3.000
007 C8 C10 C11 120.000 3.000
007 H10 C10 C11 120.000 3.000
007 C10 C11 H11 120.000 3.000
007 C10 C11 C9 120.000 3.000
007 H11 C11 C9 120.000 3.000
007 C11 C9 H9 120.000 3.000
007 C11 C9 C7 120.000 3.000
007 H9 C9 C7 120.000 3.000
007 C9 C7 H7 120.000 3.000
007 C9 C7 C6 120.000 3.000
007 H7 C7 C6 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
007 var_1 H132 N13 C12 C3 -72.363 20.000 1
007 var_2 N13 C12 C3 C6 63.942 20.000 1
007 var_3 C12 C3 C1 C2 90.000 20.000 1
007 var_4 C3 C1 C2 C4 30.000 20.000 3
007 var_5 C12 C3 C5 C4 -120.000 20.000 1
007 var_6 C3 C5 C4 C2 30.000 20.000 3
007 var_7 C5 C4 C2 C1 -30.000 20.000 3
007 var_8 C12 C3 C6 C8 -85.866 20.000 1
007 CONST_1 C3 C6 C7 C9 180.000 0.000 0
007 CONST_2 C3 C6 C8 C10 180.000 0.000 0
007 CONST_3 C6 C8 C10 C11 0.000 0.000 0
007 CONST_4 C8 C10 C11 C9 0.000 0.000 0
007 CONST_5 C10 C11 C9 C7 0.000 0.000 0
007 CONST_6 C11 C9 C7 C6 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
007 chir_01 C3 C1 C5 C6 positiv
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
007 plan-1 C6 0.020
007 plan-1 C3 0.020
007 plan-1 C7 0.020
007 plan-1 C8 0.020
007 plan-1 C9 0.020
007 plan-1 C10 0.020
007 plan-1 C11 0.020
007 plan-1 H7 0.020
007 plan-1 H8 0.020
007 plan-1 H9 0.020
007 plan-1 H10 0.020
007 plan-1 H11 0.020
007 plan-2 N13 0.020
007 plan-2 C12 0.020
007 plan-2 H131 0.020
007 plan-2 H132 0.020
# ------------------------------------------------------
|
