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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
2MC 2MC 'METHACRYLYL-COENZYME A ' non-polymer 89 53 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2MC
#
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
2MC O2 O O 0.000 0.000 0.000 0.000
2MC C1 C C 0.000 0.000 0.000 0.000
2MC C2 C C 0.000 0.000 0.000 0.000
2MC C2M C CH3 0.000 0.000 0.000 0.000
2MC H2M3 H H 0.000 0.000 0.000 0.000
2MC H2M2 H H 0.000 0.000 0.000 0.000
2MC H2M1 H H 0.000 0.000 0.000 0.000
2MC C3 C C2 0.000 0.000 0.000 0.000
2MC H12 H H 0.000 0.000 0.000 0.000
2MC H11 H H 0.000 0.000 0.000 0.000
2MC S1P S S2 0.000 0.000 0.000 0.000
2MC C2P C CH2 0.000 0.000 0.000 0.000
2MC H21 H H 0.000 0.000 0.000 0.000
2MC H22 H H 0.000 0.000 0.000 0.000
2MC C3P C CH2 0.000 0.000 0.000 0.000
2MC H31 H H 0.000 0.000 0.000 0.000
2MC H32 H H 0.000 0.000 0.000 0.000
2MC N4P N NH1 0.000 0.000 0.000 0.000
2MC HN4 H H 0.000 0.000 0.000 0.000
2MC C5P C C 0.000 0.000 0.000 0.000
2MC O5P O O 0.000 0.000 0.000 0.000
2MC C6P C CH2 0.000 0.000 0.000 0.000
2MC H61 H H 0.000 0.000 0.000 0.000
2MC H62 H H 0.000 0.000 0.000 0.000
2MC C7P C CH2 0.000 0.000 0.000 0.000
2MC H71 H H 0.000 0.000 0.000 0.000
2MC H72 H H 0.000 0.000 0.000 0.000
2MC N8P N NH1 0.000 0.000 0.000 0.000
2MC HN8 H H 0.000 0.000 0.000 0.000
2MC C9P C C 0.000 0.000 0.000 0.000
2MC O9P O O 0.000 0.000 0.000 0.000
2MC CAP C CH1 0.000 0.000 0.000 0.000
2MC H1 H H 0.000 0.000 0.000 0.000
2MC OAP O OH1 0.000 0.000 0.000 0.000
2MC H10 H H 0.000 0.000 0.000 0.000
2MC CBP C CT 0.000 0.000 0.000 0.000
2MC CDP C CH3 0.000 0.000 0.000 0.000
2MC H133 H H 0.000 0.000 0.000 0.000
2MC H132 H H 0.000 0.000 0.000 0.000
2MC H131 H H 0.000 0.000 0.000 0.000
2MC CEP C CH3 0.000 0.000 0.000 0.000
2MC H143 H H 0.000 0.000 0.000 0.000
2MC H142 H H 0.000 0.000 0.000 0.000
2MC H141 H H 0.000 0.000 0.000 0.000
2MC CCP C CH2 0.000 0.000 0.000 0.000
2MC H121 H H 0.000 0.000 0.000 0.000
2MC H122 H H 0.000 0.000 0.000 0.000
2MC O6A O O2 0.000 0.000 0.000 0.000
2MC P2A P P 0.000 0.000 0.000 0.000
2MC O4A O OP -0.500 0.000 0.000 0.000
2MC O5A O OP -0.500 0.000 0.000 0.000
2MC O3A O O2 0.000 0.000 0.000 0.000
2MC P1A P P 0.000 0.000 0.000 0.000
2MC O1A O OP -0.500 0.000 0.000 0.000
2MC O2A O OP -0.500 0.000 0.000 0.000
2MC O5B O O2 0.000 0.000 0.000 0.000
2MC C5B C CH2 0.000 0.000 0.000 0.000
2MC "H5'1" H H 0.000 0.000 0.000 0.000
2MC "H5'2" H H 0.000 0.000 0.000 0.000
2MC C4B C CH1 0.000 0.000 0.000 0.000
2MC "H4'" H H 0.000 0.000 0.000 0.000
2MC C3B C CH1 0.000 0.000 0.000 0.000
2MC "H3'" H H 0.000 0.000 0.000 0.000
2MC O3B O O2 0.000 0.000 0.000 0.000
2MC P3B P P 0.000 0.000 0.000 0.000
2MC O9A O OP -0.666 0.000 0.000 0.000
2MC O8A O OP -0.666 0.000 0.000 0.000
2MC O7A O OP -0.666 0.000 0.000 0.000
2MC C2B C CH1 0.000 0.000 0.000 0.000
2MC "H2'" H H 0.000 0.000 0.000 0.000
2MC O2B O OH1 0.000 0.000 0.000 0.000
2MC H3 H H 0.000 0.000 0.000 0.000
2MC O4B O O2 0.000 0.000 0.000 0.000
2MC C1B C CH1 0.000 0.000 0.000 0.000
2MC "H1'" H H 0.000 0.000 0.000 0.000
2MC N9A N NR5 0.000 0.000 0.000 0.000
2MC C4A C CR56 0.000 0.000 0.000 0.000
2MC N3A N NRD6 0.000 0.000 0.000 0.000
2MC C2A C CR16 0.000 0.000 0.000 0.000
2MC H2 H H 0.000 0.000 0.000 0.000
2MC C8A C CR15 0.000 0.000 0.000 0.000
2MC H8 H H 0.000 0.000 0.000 0.000
2MC N7A N NRD5 0.000 0.000 0.000 0.000
2MC C5A C CR56 0.000 0.000 0.000 0.000
2MC C6A C CR6 0.000 0.000 0.000 0.000
2MC N1A N NRD6 0.000 0.000 0.000 0.000
2MC N6A N NH2 0.000 0.000 0.000 0.000
2MC HN62 H H 0.000 0.000 0.000 0.000
2MC HN61 H H 0.000 0.000 0.000 0.000
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
2MC O2 n/a C1 START
2MC C1 O2 S1P .
2MC C2 C1 C3 .
2MC C2M C2 H2M1 .
2MC H2M3 C2M . .
2MC H2M2 C2M . .
2MC H2M1 C2M . .
2MC C3 C2 H11 .
2MC H12 C3 . .
2MC H11 C3 . .
2MC S1P C1 C2P .
2MC C2P S1P C3P .
2MC H21 C2P . .
2MC H22 C2P . .
2MC C3P C2P N4P .
2MC H31 C3P . .
2MC H32 C3P . .
2MC N4P C3P C5P .
2MC HN4 N4P . .
2MC C5P N4P C6P .
2MC O5P C5P . .
2MC C6P C5P C7P .
2MC H61 C6P . .
2MC H62 C6P . .
2MC C7P C6P N8P .
2MC H71 C7P . .
2MC H72 C7P . .
2MC N8P C7P C9P .
2MC HN8 N8P . .
2MC C9P N8P CAP .
2MC O9P C9P . .
2MC CAP C9P CBP .
2MC H1 CAP . .
2MC OAP CAP H10 .
2MC H10 OAP . .
2MC CBP CAP CCP .
2MC CDP CBP H131 .
2MC H133 CDP . .
2MC H132 CDP . .
2MC H131 CDP . .
2MC CEP CBP H141 .
2MC H143 CEP . .
2MC H142 CEP . .
2MC H141 CEP . .
2MC CCP CBP O6A .
2MC H121 CCP . .
2MC H122 CCP . .
2MC O6A CCP P2A .
2MC P2A O6A O3A .
2MC O4A P2A . .
2MC O5A P2A . .
2MC O3A P2A P1A .
2MC P1A O3A O5B .
2MC O1A P1A . .
2MC O2A P1A . .
2MC O5B P1A C5B .
2MC C5B O5B C4B .
2MC "H5'1" C5B . .
2MC "H5'2" C5B . .
2MC C4B C5B O4B .
2MC "H4'" C4B . .
2MC C3B C4B C2B .
2MC "H3'" C3B . .
2MC O3B C3B P3B .
2MC P3B O3B O7A .
2MC O9A P3B . .
2MC O8A P3B . .
2MC O7A P3B . .
2MC C2B C3B O2B .
2MC "H2'" C2B . .
2MC O2B C2B H3 .
2MC H3 O2B . .
2MC O4B C4B C1B .
2MC C1B O4B N9A .
2MC "H1'" C1B . .
2MC N9A C1B C8A .
2MC C4A N9A N3A .
2MC N3A C4A C2A .
2MC C2A N3A H2 .
2MC H2 C2A . .
2MC C8A N9A N7A .
2MC H8 C8A . .
2MC N7A C8A C5A .
2MC C5A N7A C6A .
2MC C6A C5A N6A .
2MC N1A C6A . .
2MC N6A C6A HN61 .
2MC HN62 N6A . .
2MC HN61 N6A . END
2MC N1A C2A . ADD
2MC C4A C5A . ADD
2MC C1B C2B . 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
2MC N1A C2A double 1.337 0.020
2MC N1A C6A single 1.350 0.020
2MC C2A N3A single 1.337 0.020
2MC H2 C2A single 1.083 0.020
2MC N3A C4A double 1.355 0.020
2MC C4A C5A single 1.490 0.020
2MC C4A N9A single 1.337 0.020
2MC C6A C5A double 1.490 0.020
2MC C5A N7A single 1.350 0.020
2MC N6A C6A single 1.355 0.020
2MC HN61 N6A single 1.010 0.020
2MC HN62 N6A single 1.010 0.020
2MC N7A C8A double 1.350 0.020
2MC C8A N9A single 1.337 0.020
2MC H8 C8A single 1.083 0.020
2MC N9A C1B single 1.485 0.020
2MC C1B C2B single 1.524 0.020
2MC C1B O4B single 1.426 0.020
2MC "H1'" C1B single 1.099 0.020
2MC O2B C2B single 1.432 0.020
2MC C2B C3B single 1.524 0.020
2MC "H2'" C2B single 1.099 0.020
2MC H3 O2B single 0.967 0.020
2MC O3B C3B single 1.426 0.020
2MC C3B C4B single 1.524 0.020
2MC "H3'" C3B single 1.099 0.020
2MC P3B O3B single 1.610 0.020
2MC O7A P3B deloc 1.510 0.020
2MC O8A P3B deloc 1.510 0.020
2MC O9A P3B deloc 1.510 0.020
2MC O4B C4B single 1.426 0.020
2MC C4B C5B single 1.524 0.020
2MC "H4'" C4B single 1.099 0.020
2MC C5B O5B single 1.426 0.020
2MC "H5'1" C5B single 1.092 0.020
2MC "H5'2" C5B single 1.092 0.020
2MC O5B P1A single 1.610 0.020
2MC O1A P1A deloc 1.510 0.020
2MC O2A P1A deloc 1.510 0.020
2MC P1A O3A single 1.610 0.020
2MC O3A P2A single 1.610 0.020
2MC O4A P2A deloc 1.510 0.020
2MC O5A P2A deloc 1.510 0.020
2MC P2A O6A single 1.610 0.020
2MC O6A CCP single 1.426 0.020
2MC CCP CBP single 1.524 0.020
2MC CDP CBP single 1.524 0.020
2MC CEP CBP single 1.524 0.020
2MC CBP CAP single 1.524 0.020
2MC H121 CCP single 1.092 0.020
2MC H122 CCP single 1.092 0.020
2MC H131 CDP single 1.059 0.020
2MC H132 CDP single 1.059 0.020
2MC H133 CDP single 1.059 0.020
2MC H141 CEP single 1.059 0.020
2MC H142 CEP single 1.059 0.020
2MC H143 CEP single 1.059 0.020
2MC OAP CAP single 1.432 0.020
2MC CAP C9P single 1.500 0.020
2MC H1 CAP single 1.099 0.020
2MC H10 OAP single 0.967 0.020
2MC O9P C9P double 1.220 0.020
2MC C9P N8P single 1.330 0.020
2MC N8P C7P single 1.450 0.020
2MC HN8 N8P single 1.010 0.020
2MC C7P C6P single 1.524 0.020
2MC H71 C7P single 1.092 0.020
2MC H72 C7P single 1.092 0.020
2MC C6P C5P single 1.510 0.020
2MC H61 C6P single 1.092 0.020
2MC H62 C6P single 1.092 0.020
2MC O5P C5P double 1.220 0.020
2MC C5P N4P single 1.330 0.020
2MC N4P C3P single 1.450 0.020
2MC HN4 N4P single 1.010 0.020
2MC C3P C2P single 1.524 0.020
2MC H31 C3P single 1.092 0.020
2MC H32 C3P single 1.092 0.020
2MC C2P S1P single 1.762 0.020
2MC H21 C2P single 1.092 0.020
2MC H22 C2P single 1.092 0.020
2MC S1P C1 single 1.665 0.020
2MC C1 O2 double 1.220 0.020
2MC C2 C1 single 1.460 0.020
2MC C3 C2 double 1.320 0.020
2MC C2M C2 single 1.500 0.020
2MC H11 C3 single 1.077 0.020
2MC H12 C3 single 1.077 0.020
2MC H2M1 C2M single 1.059 0.020
2MC H2M2 C2M single 1.059 0.020
2MC H2M3 C2M single 1.059 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
2MC O2 C1 C2 120.500 3.000
2MC O2 C1 S1P 120.000 3.000
2MC C2 C1 S1P 120.000 3.000
2MC C1 C2 C2M 120.000 3.000
2MC C1 C2 C3 120.000 3.000
2MC C2M C2 C3 120.000 3.000
2MC C2 C2M H2M3 109.470 3.000
2MC C2 C2M H2M2 109.470 3.000
2MC C2 C2M H2M1 109.470 3.000
2MC H2M3 C2M H2M2 109.470 3.000
2MC H2M3 C2M H2M1 109.470 3.000
2MC H2M2 C2M H2M1 109.470 3.000
2MC C2 C3 H12 120.000 3.000
2MC C2 C3 H11 120.000 3.000
2MC H12 C3 H11 120.000 3.000
2MC C1 S1P C2P 90.000 3.000
2MC S1P C2P H21 109.500 3.000
2MC S1P C2P H22 109.500 3.000
2MC S1P C2P C3P 109.500 3.000
2MC H21 C2P H22 107.900 3.000
2MC H21 C2P C3P 109.470 3.000
2MC H22 C2P C3P 109.470 3.000
2MC C2P C3P H31 109.470 3.000
2MC C2P C3P H32 109.470 3.000
2MC C2P C3P N4P 112.000 3.000
2MC H31 C3P H32 107.900 3.000
2MC H31 C3P N4P 109.470 3.000
2MC H32 C3P N4P 109.470 3.000
2MC C3P N4P HN4 118.500 3.000
2MC C3P N4P C5P 121.500 3.000
2MC HN4 N4P C5P 120.000 3.000
2MC N4P C5P O5P 123.000 3.000
2MC N4P C5P C6P 116.500 3.000
2MC O5P C5P C6P 120.500 3.000
2MC C5P C6P H61 109.470 3.000
2MC C5P C6P H62 109.470 3.000
2MC C5P C6P C7P 109.470 3.000
2MC H61 C6P H62 107.900 3.000
2MC H61 C6P C7P 109.470 3.000
2MC H62 C6P C7P 109.470 3.000
2MC C6P C7P H71 109.470 3.000
2MC C6P C7P H72 109.470 3.000
2MC C6P C7P N8P 112.000 3.000
2MC H71 C7P H72 107.900 3.000
2MC H71 C7P N8P 109.470 3.000
2MC H72 C7P N8P 109.470 3.000
2MC C7P N8P HN8 118.500 3.000
2MC C7P N8P C9P 121.500 3.000
2MC HN8 N8P C9P 120.000 3.000
2MC N8P C9P O9P 123.000 3.000
2MC N8P C9P CAP 116.500 3.000
2MC O9P C9P CAP 120.500 3.000
2MC C9P CAP H1 108.810 3.000
2MC C9P CAP OAP 109.470 3.000
2MC C9P CAP CBP 109.470 3.000
2MC H1 CAP OAP 109.470 3.000
2MC H1 CAP CBP 108.340 3.000
2MC OAP CAP CBP 109.470 3.000
2MC CAP OAP H10 109.470 3.000
2MC CAP CBP CDP 111.000 3.000
2MC CAP CBP CEP 111.000 3.000
2MC CAP CBP CCP 111.000 3.000
2MC CDP CBP CEP 111.000 3.000
2MC CDP CBP CCP 111.000 3.000
2MC CEP CBP CCP 111.000 3.000
2MC CBP CDP H133 109.470 3.000
2MC CBP CDP H132 109.470 3.000
2MC CBP CDP H131 109.470 3.000
2MC H133 CDP H132 109.470 3.000
2MC H133 CDP H131 109.470 3.000
2MC H132 CDP H131 109.470 3.000
2MC CBP CEP H143 109.470 3.000
2MC CBP CEP H142 109.470 3.000
2MC CBP CEP H141 109.470 3.000
2MC H143 CEP H142 109.470 3.000
2MC H143 CEP H141 109.470 3.000
2MC H142 CEP H141 109.470 3.000
2MC CBP CCP H121 109.470 3.000
2MC CBP CCP H122 109.470 3.000
2MC CBP CCP O6A 109.500 3.000
2MC H121 CCP H122 107.900 3.000
2MC H121 CCP O6A 109.470 3.000
2MC H122 CCP O6A 109.470 3.000
2MC CCP O6A P2A 120.500 3.000
2MC O6A P2A O4A 108.200 3.000
2MC O6A P2A O5A 108.200 3.000
2MC O6A P2A O3A 102.600 3.000
2MC O4A P2A O5A 119.900 3.000
2MC O4A P2A O3A 108.200 3.000
2MC O5A P2A O3A 108.200 3.000
2MC P2A O3A P1A 120.500 3.000
2MC O3A P1A O1A 108.200 3.000
2MC O3A P1A O2A 108.200 3.000
2MC O3A P1A O5B 102.600 3.000
2MC O1A P1A O2A 119.900 3.000
2MC O1A P1A O5B 108.200 3.000
2MC O2A P1A O5B 108.200 3.000
2MC P1A O5B C5B 120.500 3.000
2MC O5B C5B "H5'1" 109.470 3.000
2MC O5B C5B "H5'2" 109.470 3.000
2MC O5B C5B C4B 109.470 3.000
2MC "H5'1" C5B "H5'2" 107.900 3.000
2MC "H5'1" C5B C4B 109.470 3.000
2MC "H5'2" C5B C4B 109.470 3.000
2MC C5B C4B "H4'" 108.340 3.000
2MC C5B C4B C3B 111.000 3.000
2MC C5B C4B O4B 109.470 3.000
2MC "H4'" C4B C3B 108.340 3.000
2MC "H4'" C4B O4B 109.470 3.000
2MC C3B C4B O4B 109.470 3.000
2MC C4B C3B "H3'" 108.340 3.000
2MC C4B C3B O3B 109.470 3.000
2MC C4B C3B C2B 111.000 3.000
2MC "H3'" C3B O3B 109.470 3.000
2MC "H3'" C3B C2B 108.340 3.000
2MC O3B C3B C2B 109.470 3.000
2MC C3B O3B P3B 120.500 3.000
2MC O3B P3B O9A 108.200 3.000
2MC O3B P3B O8A 108.200 3.000
2MC O3B P3B O7A 108.200 3.000
2MC O9A P3B O8A 119.900 3.000
2MC O9A P3B O7A 119.900 3.000
2MC O8A P3B O7A 119.900 3.000
2MC C3B C2B "H2'" 108.340 3.000
2MC C3B C2B O2B 109.470 3.000
2MC C3B C2B C1B 111.000 3.000
2MC "H2'" C2B O2B 109.470 3.000
2MC "H2'" C2B C1B 108.340 3.000
2MC O2B C2B C1B 109.470 3.000
2MC C2B O2B H3 109.470 3.000
2MC C4B O4B C1B 111.800 3.000
2MC O4B C1B "H1'" 109.470 3.000
2MC O4B C1B N9A 109.470 3.000
2MC O4B C1B C2B 109.470 3.000
2MC "H1'" C1B N9A 109.470 3.000
2MC "H1'" C1B C2B 108.340 3.000
2MC N9A C1B C2B 109.470 3.000
2MC C1B N9A C4A 126.000 3.000
2MC C1B N9A C8A 126.000 3.000
2MC C4A N9A C8A 108.000 3.000
2MC N9A C4A N3A 132.000 3.000
2MC N9A C4A C5A 108.000 3.000
2MC N3A C4A C5A 120.000 3.000
2MC C4A N3A C2A 120.000 3.000
2MC N3A C2A H2 120.000 3.000
2MC N3A C2A N1A 120.000 3.000
2MC H2 C2A N1A 120.000 3.000
2MC N9A C8A H8 126.000 3.000
2MC N9A C8A N7A 108.000 3.000
2MC H8 C8A N7A 126.000 3.000
2MC C8A N7A C5A 108.000 3.000
2MC N7A C5A C6A 132.000 3.000
2MC N7A C5A C4A 108.000 3.000
2MC C6A C5A C4A 120.000 3.000
2MC C5A C6A N1A 120.000 3.000
2MC C5A C6A N6A 120.000 3.000
2MC N1A C6A N6A 120.000 3.000
2MC C6A N1A C2A 120.000 3.000
2MC C6A N6A HN62 120.000 3.000
2MC C6A N6A HN61 120.000 3.000
2MC HN62 N6A HN61 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
2MC var_1 O2 C1 C2 C3 0.000 20.000 1
2MC var_2 C1 C2 C2M H2M1 0.000 20.000 1
2MC CONST_1 C1 C2 C3 H11 0.000 0.000 0
2MC var_3 O2 C1 S1P C2P 0.000 20.000 1
2MC var_4 C1 S1P C2P C3P 0.000 20.000 1
2MC var_5 S1P C2P C3P N4P 0.000 20.000 3
2MC var_6 C2P C3P N4P C5P 0.000 20.000 3
2MC CONST_2 C3P N4P C5P C6P 0.000 0.000 0
2MC var_7 N4P C5P C6P C7P 0.000 20.000 3
2MC var_8 C5P C6P C7P N8P 0.000 20.000 3
2MC var_9 C6P C7P N8P C9P 0.000 20.000 3
2MC CONST_3 C7P N8P C9P CAP 0.000 0.000 0
2MC var_10 N8P C9P CAP CBP 0.000 20.000 3
2MC var_11 C9P CAP OAP H10 0.000 20.000 1
2MC var_12 C9P CAP CBP CCP 0.000 20.000 1
2MC var_13 CAP CBP CDP H131 0.000 20.000 1
2MC var_14 CAP CBP CEP H141 0.000 20.000 1
2MC var_15 CAP CBP CCP O6A 0.000 20.000 1
2MC var_16 CBP CCP O6A P2A 0.000 20.000 1
2MC var_17 CCP O6A P2A O3A 0.000 20.000 1
2MC var_18 O6A P2A O3A P1A 0.000 20.000 1
2MC var_19 P2A O3A P1A O5B 0.000 20.000 1
2MC var_20 O3A P1A O5B C5B 0.000 20.000 1
2MC var_21 P1A O5B C5B C4B 0.000 20.000 1
2MC var_22 O5B C5B C4B O4B 0.000 20.000 3
2MC var_23 C5B C4B C3B C2B 0.000 20.000 3
2MC var_24 C4B C3B O3B P3B 0.000 20.000 1
2MC var_25 C3B O3B P3B O7A 0.000 20.000 1
2MC var_26 C4B C3B C2B O2B 0.000 20.000 3
2MC var_27 C3B C2B O2B H3 0.000 20.000 1
2MC var_28 C5B C4B O4B C1B 0.000 20.000 1
2MC var_29 C4B O4B C1B N9A 0.000 20.000 1
2MC var_30 O4B C1B C2B C3B 0.000 20.000 3
2MC var_31 O4B C1B N9A C8A 0.000 20.000 1
2MC CONST_4 C1B N9A C4A N3A 0.000 0.000 0
2MC CONST_5 N9A C4A C5A N7A 0.000 0.000 0
2MC CONST_6 N9A C4A N3A C2A 0.000 0.000 0
2MC CONST_7 C4A N3A C2A N1A 0.000 0.000 0
2MC CONST_8 C1B N9A C8A N7A 0.000 0.000 0
2MC CONST_9 N9A C8A N7A C5A 0.000 0.000 0
2MC CONST_10 C8A N7A C5A C6A 0.000 0.000 0
2MC CONST_11 N7A C5A C6A N6A 0.000 0.000 0
2MC CONST_12 C5A C6A N1A C2A 0.000 0.000 0
2MC CONST_13 C6A N1A C2A N3A 0.000 0.000 0
2MC CONST_14 C5A C6A N6A HN61 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
2MC chir_01 C1B N9A C2B O4B positiv
2MC chir_02 C2B C1B O2B C3B positiv
2MC chir_03 C3B C2B O3B C4B positiv
2MC chir_04 C4B C3B O4B C5B positiv
2MC chir_05 CBP CCP CDP CEP positiv
2MC chir_06 CAP CBP OAP C9P 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
2MC plan-1 N1A 0.020
2MC plan-1 C2A 0.020
2MC plan-1 C6A 0.020
2MC plan-1 N3A 0.020
2MC plan-1 H2 0.020
2MC plan-1 C4A 0.020
2MC plan-1 C5A 0.020
2MC plan-1 N9A 0.020
2MC plan-1 N7A 0.020
2MC plan-1 C8A 0.020
2MC plan-1 N6A 0.020
2MC plan-1 H8 0.020
2MC plan-1 C1B 0.020
2MC plan-1 HN62 0.020
2MC plan-1 HN61 0.020
2MC plan-2 N6A 0.020
2MC plan-2 C6A 0.020
2MC plan-2 HN61 0.020
2MC plan-2 HN62 0.020
2MC plan-3 C9P 0.020
2MC plan-3 CAP 0.020
2MC plan-3 O9P 0.020
2MC plan-3 N8P 0.020
2MC plan-3 HN8 0.020
2MC plan-4 N8P 0.020
2MC plan-4 C9P 0.020
2MC plan-4 C7P 0.020
2MC plan-4 HN8 0.020
2MC plan-5 C5P 0.020
2MC plan-5 C6P 0.020
2MC plan-5 O5P 0.020
2MC plan-5 N4P 0.020
2MC plan-5 HN4 0.020
2MC plan-6 N4P 0.020
2MC plan-6 C5P 0.020
2MC plan-6 C3P 0.020
2MC plan-6 HN4 0.020
2MC plan-7 C1 0.020
2MC plan-7 S1P 0.020
2MC plan-7 O2 0.020
2MC plan-7 C2 0.020
2MC plan-8 C2 0.020
2MC plan-8 C1 0.020
2MC plan-8 C3 0.020
2MC plan-8 C2M 0.020
2MC plan-8 H11 0.020
2MC plan-8 H12 0.020
# ------------------------------------------------------
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