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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
RM1 RM1 'N-METHYL-1(R)-AMINOINDAN ' non-polymer 24 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RM1
#
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
RM1 C10 C CH3 0.000 0.000 0.000 0.000
RM1 H101 H H 0.000 0.231 -0.646 0.809
RM1 H102 H H 0.000 0.829 0.043 -0.660
RM1 H103 H H 0.000 -0.199 0.972 0.375
RM1 N10 N NH1 0.000 -1.178 -0.506 -0.717
RM1 H10 H H 0.000 -1.222 -0.778 -1.689
RM1 C9 C CH1 0.000 -2.281 -0.539 0.252
RM1 H9 H H 0.000 -1.901 -0.790 1.252
RM1 C1 C CH2 0.000 -3.351 -1.561 -0.186
RM1 H1C1 H H 0.000 -3.240 -2.529 0.307
RM1 H1C2 H H 0.000 -3.381 -1.707 -1.268
RM1 C2 C CH2 0.000 -4.660 -0.892 0.280
RM1 H2C1 H H 0.000 -4.942 -1.218 1.284
RM1 H2C2 H H 0.000 -5.482 -1.093 -0.411
RM1 C3 C CR6 0.000 -4.363 0.592 0.295
RM1 C8 C CR6 0.000 -2.995 0.797 0.282
RM1 C4 C CR16 0.000 -5.221 1.680 0.321
RM1 H4 H H 0.000 -6.293 1.521 0.334
RM1 C5 C CR16 0.000 -4.716 2.964 0.332
RM1 H5 H H 0.000 -5.389 3.811 0.353
RM1 C6 C CR16 0.000 -3.348 3.167 0.317
RM1 H6 H H 0.000 -2.950 4.174 0.326
RM1 C7 C CR16 0.000 -2.490 2.085 0.290
RM1 H7 H H 0.000 -1.419 2.245 0.275
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
RM1 C10 n/a N10 START
RM1 H101 C10 . .
RM1 H102 C10 . .
RM1 H103 C10 . .
RM1 N10 C10 C9 .
RM1 H10 N10 . .
RM1 C9 N10 C1 .
RM1 H9 C9 . .
RM1 C1 C9 C2 .
RM1 H1C1 C1 . .
RM1 H1C2 C1 . .
RM1 C2 C1 C3 .
RM1 H2C1 C2 . .
RM1 H2C2 C2 . .
RM1 C3 C2 C4 .
RM1 C8 C3 . .
RM1 C4 C3 C5 .
RM1 H4 C4 . .
RM1 C5 C4 C6 .
RM1 H5 C5 . .
RM1 C6 C5 C7 .
RM1 H6 C6 . .
RM1 C7 C6 H7 .
RM1 H7 C7 . END
RM1 C9 C8 . ADD
RM1 C8 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
RM1 N10 C10 single 1.450 0.020
RM1 H101 C10 single 1.059 0.020
RM1 H102 C10 single 1.059 0.020
RM1 H103 C10 single 1.059 0.020
RM1 C9 N10 single 1.450 0.020
RM1 H10 N10 single 1.010 0.020
RM1 C9 C8 single 1.480 0.020
RM1 C1 C9 single 1.524 0.020
RM1 H9 C9 single 1.099 0.020
RM1 C8 C7 double 1.390 0.020
RM1 C8 C3 single 1.487 0.020
RM1 C7 C6 single 1.390 0.020
RM1 H7 C7 single 1.083 0.020
RM1 C6 C5 double 1.390 0.020
RM1 H6 C6 single 1.083 0.020
RM1 C5 C4 single 1.390 0.020
RM1 H5 C5 single 1.083 0.020
RM1 C4 C3 double 1.390 0.020
RM1 H4 C4 single 1.083 0.020
RM1 C3 C2 single 1.511 0.020
RM1 C2 C1 single 1.524 0.020
RM1 H2C1 C2 single 1.092 0.020
RM1 H2C2 C2 single 1.092 0.020
RM1 H1C1 C1 single 1.092 0.020
RM1 H1C2 C1 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
RM1 H101 C10 H102 109.470 3.000
RM1 H101 C10 H103 109.470 3.000
RM1 H102 C10 H103 109.470 3.000
RM1 H101 C10 N10 109.470 3.000
RM1 H102 C10 N10 109.470 3.000
RM1 H103 C10 N10 109.470 3.000
RM1 C10 N10 H10 118.500 3.000
RM1 C10 N10 C9 120.000 3.000
RM1 H10 N10 C9 118.500 3.000
RM1 N10 C9 H9 108.550 3.000
RM1 N10 C9 C1 110.000 3.000
RM1 N10 C9 C8 109.470 3.000
RM1 H9 C9 C1 108.340 3.000
RM1 H9 C9 C8 109.470 3.000
RM1 C1 C9 C8 109.470 3.000
RM1 C9 C1 H1C1 109.470 3.000
RM1 C9 C1 H1C2 109.470 3.000
RM1 C9 C1 C2 111.000 3.000
RM1 H1C1 C1 H1C2 107.900 3.000
RM1 H1C1 C1 C2 109.470 3.000
RM1 H1C2 C1 C2 109.470 3.000
RM1 C1 C2 H2C1 109.470 3.000
RM1 C1 C2 H2C2 109.470 3.000
RM1 C1 C2 C3 109.470 3.000
RM1 H2C1 C2 H2C2 107.900 3.000
RM1 H2C1 C2 C3 109.470 3.000
RM1 H2C2 C2 C3 109.470 3.000
RM1 C2 C3 C8 120.000 3.000
RM1 C2 C3 C4 120.000 3.000
RM1 C8 C3 C4 120.000 3.000
RM1 C3 C8 C9 120.000 3.000
RM1 C3 C8 C7 120.000 3.000
RM1 C9 C8 C7 120.000 3.000
RM1 C3 C4 H4 120.000 3.000
RM1 C3 C4 C5 120.000 3.000
RM1 H4 C4 C5 120.000 3.000
RM1 C4 C5 H5 120.000 3.000
RM1 C4 C5 C6 120.000 3.000
RM1 H5 C5 C6 120.000 3.000
RM1 C5 C6 H6 120.000 3.000
RM1 C5 C6 C7 120.000 3.000
RM1 H6 C6 C7 120.000 3.000
RM1 C6 C7 H7 120.000 3.000
RM1 C6 C7 C8 120.000 3.000
RM1 H7 C7 C8 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
RM1 var_1 H103 C10 N10 C9 -60.011 20.000 1
RM1 var_2 C10 N10 C9 C1 -156.350 20.000 3
RM1 var_3 N10 C9 C8 C3 150.000 20.000 1
RM1 var_4 N10 C9 C1 C2 -150.000 20.000 3
RM1 var_5 C9 C1 C2 C3 30.000 20.000 3
RM1 var_6 C1 C2 C3 C4 150.000 20.000 2
RM1 CONST_1 C2 C3 C8 C9 0.000 0.000 0
RM1 CONST_2 C3 C8 C7 C6 0.000 0.000 0
RM1 CONST_3 C2 C3 C4 C5 180.000 0.000 0
RM1 CONST_4 C3 C4 C5 C6 0.000 0.000 0
RM1 CONST_5 C4 C5 C6 C7 0.000 0.000 0
RM1 CONST_6 C5 C6 C7 C8 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
RM1 chir_01 C9 N10 C8 C1 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
RM1 plan-1 N10 0.020
RM1 plan-1 C10 0.020
RM1 plan-1 C9 0.020
RM1 plan-1 H10 0.020
RM1 plan-2 C8 0.020
RM1 plan-2 C9 0.020
RM1 plan-2 C7 0.020
RM1 plan-2 C3 0.020
RM1 plan-2 C6 0.020
RM1 plan-2 C5 0.020
RM1 plan-2 C4 0.020
RM1 plan-2 H7 0.020
RM1 plan-2 H6 0.020
RM1 plan-2 H5 0.020
RM1 plan-2 H4 0.020
RM1 plan-2 C2 0.020
# ------------------------------------------------------
|
