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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
2MH 2MH 'cis-4-methylcyclohexanamine ' non-polymer 23 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2MH
#
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
2MH N1 N NH2 0.000 0.000 0.000 0.000
2MH HN11 H H 0.000 0.290 0.785 -0.571
2MH HN12 H H 0.000 0.628 -0.786 0.122
2MH C5 C CH1 0.000 -1.319 0.001 0.646
2MH H5 H H 0.000 -1.193 0.002 1.737
2MH C4 C CH2 0.000 -2.094 1.250 0.220
2MH H41 H H 0.000 -1.541 2.141 0.523
2MH H42 H H 0.000 -3.074 1.250 0.701
2MH C3 C CH2 0.000 -2.269 1.248 -1.299
2MH H31 H H 0.000 -1.288 1.249 -1.779
2MH H32 H H 0.000 -2.821 2.141 -1.602
2MH C2 C CH1 0.000 -3.044 -0.001 -1.722
2MH H2 H H 0.000 -4.032 -0.001 -1.240
2MH C1 C CH3 0.000 -3.220 -0.002 -3.242
2MH H13 H H 0.000 -3.756 -0.867 -3.536
2MH H12 H H 0.000 -3.756 0.862 -3.537
2MH H11 H H 0.000 -2.269 -0.003 -3.708
2MH C7 C CH2 0.000 -2.270 -1.250 -1.298
2MH H71 H H 0.000 -1.290 -1.250 -1.779
2MH H72 H H 0.000 -2.823 -2.141 -1.601
2MH C6 C CH2 0.000 -2.094 -1.248 0.223
2MH H62 H H 0.000 -1.542 -2.141 0.525
2MH H61 H H 0.000 -3.075 -1.249 0.702
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
2MH N1 n/a C5 START
2MH HN11 N1 . .
2MH HN12 N1 . .
2MH C5 N1 C4 .
2MH H5 C5 . .
2MH C4 C5 C3 .
2MH H41 C4 . .
2MH H42 C4 . .
2MH C3 C4 C2 .
2MH H31 C3 . .
2MH H32 C3 . .
2MH C2 C3 C7 .
2MH H2 C2 . .
2MH C1 C2 H11 .
2MH H13 C1 . .
2MH H12 C1 . .
2MH H11 C1 . .
2MH C7 C2 C6 .
2MH H71 C7 . .
2MH H72 C7 . .
2MH C6 C7 H61 .
2MH H62 C6 . .
2MH H61 C6 . END
2MH C5 C6 . 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
2MH C5 N1 single 1.450 0.020
2MH C5 C6 single 1.524 0.020
2MH C4 C5 single 1.524 0.020
2MH C6 C7 single 1.524 0.020
2MH C3 C4 single 1.524 0.020
2MH C2 C3 single 1.524 0.020
2MH C1 C2 single 1.524 0.020
2MH C7 C2 single 1.524 0.020
2MH HN11 N1 single 1.010 0.020
2MH HN12 N1 single 1.010 0.020
2MH H5 C5 single 1.099 0.020
2MH H61 C6 single 1.092 0.020
2MH H62 C6 single 1.092 0.020
2MH H41 C4 single 1.092 0.020
2MH H42 C4 single 1.092 0.020
2MH H31 C3 single 1.092 0.020
2MH H32 C3 single 1.092 0.020
2MH H2 C2 single 1.099 0.020
2MH H11 C1 single 1.059 0.020
2MH H12 C1 single 1.059 0.020
2MH H13 C1 single 1.059 0.020
2MH H71 C7 single 1.092 0.020
2MH H72 C7 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
2MH HN11 N1 HN12 120.000 3.000
2MH HN11 N1 C5 120.000 3.000
2MH HN12 N1 C5 120.000 3.000
2MH N1 C5 H5 109.470 3.000
2MH N1 C5 C4 109.470 3.000
2MH N1 C5 C6 109.470 3.000
2MH H5 C5 C4 108.340 3.000
2MH H5 C5 C6 108.340 3.000
2MH C4 C5 C6 109.470 3.000
2MH C5 C4 H41 109.470 3.000
2MH C5 C4 H42 109.470 3.000
2MH C5 C4 C3 111.000 3.000
2MH H41 C4 H42 107.900 3.000
2MH H41 C4 C3 109.470 3.000
2MH H42 C4 C3 109.470 3.000
2MH C4 C3 H31 109.470 3.000
2MH C4 C3 H32 109.470 3.000
2MH C4 C3 C2 111.000 3.000
2MH H31 C3 H32 107.900 3.000
2MH H31 C3 C2 109.470 3.000
2MH H32 C3 C2 109.470 3.000
2MH C3 C2 H2 108.340 3.000
2MH C3 C2 C1 111.000 3.000
2MH C3 C2 C7 109.470 3.000
2MH H2 C2 C1 108.340 3.000
2MH H2 C2 C7 108.340 3.000
2MH C1 C2 C7 111.000 3.000
2MH C2 C1 H13 109.470 3.000
2MH C2 C1 H12 109.470 3.000
2MH C2 C1 H11 109.470 3.000
2MH H13 C1 H12 109.470 3.000
2MH H13 C1 H11 109.470 3.000
2MH H12 C1 H11 109.470 3.000
2MH C2 C7 H71 109.470 3.000
2MH C2 C7 H72 109.470 3.000
2MH C2 C7 C6 111.000 3.000
2MH H71 C7 H72 107.900 3.000
2MH H71 C7 C6 109.470 3.000
2MH H72 C7 C6 109.470 3.000
2MH C7 C6 H62 109.470 3.000
2MH C7 C6 H61 109.470 3.000
2MH C7 C6 C5 111.000 3.000
2MH H62 C6 H61 107.900 3.000
2MH H62 C6 C5 109.470 3.000
2MH H61 C6 C5 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
2MH var_1 HN12 N1 C5 C4 -176.066 20.000 1
2MH var_2 N1 C5 C6 C7 -60.000 20.000 3
2MH var_3 N1 C5 C4 C3 60.000 20.000 3
2MH var_4 C5 C4 C3 C2 60.000 20.000 3
2MH var_5 C4 C3 C2 C7 -60.000 20.000 3
2MH var_6 C3 C2 C1 H11 59.995 20.000 3
2MH var_7 C3 C2 C7 C6 60.000 20.000 3
2MH var_8 C2 C7 C6 C5 -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
2MH chir_01 C5 N1 C6 C4 positiv
2MH chir_02 C2 C3 C1 C7 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
2MH plan-1 N1 0.020
2MH plan-1 C5 0.000
2MH plan-1 HN11 0.000
2MH plan-1 HN12 0.000
# ------------------------------------------------------
|
