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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
2M3 2M3 '2-methyl-3-{(3S)-1-[(1-pyridin-2-ylc' non-polymer 48 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2M3
#
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
2M3 O18 O O 0.000 0.000 0.000 0.000
2M3 C16 C C 0.000 -0.700 0.063 0.989
2M3 C17 C CT 0.000 -0.110 0.507 2.302
2M3 C26 C CH2 0.000 1.352 0.153 2.576
2M3 H26 H H 0.000 1.999 0.663 3.293
2M3 H26A H H 0.000 1.941 -0.568 2.005
2M3 C25 C CH2 0.000 0.236 -0.578 3.324
2M3 H25A H H 0.000 -0.154 -0.294 4.304
2M3 H25 H H 0.000 -0.212 -1.525 3.016
2M3 C19 C CR6 0.000 -0.618 1.824 2.830
2M3 N20 N NRD6 0.000 -0.971 1.926 4.096
2M3 C24 C CR16 0.000 -0.712 2.909 1.979
2M3 H24 H H 0.000 -0.424 2.818 0.939
2M3 C23 C CR16 0.000 -1.181 4.117 2.475
2M3 H23 H H 0.000 -1.266 4.984 1.832
2M3 C22 C CR16 0.000 -1.537 4.188 3.812
2M3 H22 H H 0.000 -1.903 5.116 4.234
2M3 C21 C CR16 0.000 -1.419 3.059 4.601
2M3 H21 H H 0.000 -1.699 3.105 5.647
2M3 N14 N N 0.000 -2.005 -0.265 0.912
2M3 C13 C CH2 0.000 -2.940 -0.332 2.045
2M3 H13 H H 0.000 -3.036 0.646 2.520
2M3 H13A H H 0.000 -2.596 -1.061 2.782
2M3 C12 C CH2 0.000 -4.308 -0.771 1.485
2M3 H12A H H 0.000 -4.967 0.074 1.277
2M3 H12 H H 0.000 -4.822 -1.480 2.139
2M3 C15 C CH2 0.000 -2.733 -0.614 -0.322
2M3 H15 H H 0.000 -2.112 -1.198 -1.005
2M3 H15A H H 0.000 -3.103 0.275 -0.837
2M3 C11 C CH1 0.000 -3.930 -1.474 0.154
2M3 H11 H H 0.000 -3.622 -2.514 0.331
2M3 C9 C CR5 0.000 -5.068 -1.409 -0.833
2M3 C5 C CR56 0.000 -5.728 -0.198 -1.324
2M3 C4 C CR16 0.000 -5.564 1.168 -1.085
2M3 H4 H H 0.000 -4.807 1.527 -0.399
2M3 C1 C CR16 0.000 -6.396 2.048 -1.751
2M3 H1 H H 0.000 -6.301 3.115 -1.594
2M3 C8 C CR5 0.000 -5.668 -2.450 -1.429
2M3 C10 C CH3 0.000 -5.307 -3.897 -1.216
2M3 H10B H H 0.000 -5.015 -4.043 -0.208
2M3 H10A H H 0.000 -6.145 -4.507 -1.433
2M3 H10 H H 0.000 -4.505 -4.159 -1.857
2M3 N7 N NR15 0.000 -6.659 -2.002 -2.262
2M3 HN7 H H 0.000 -7.273 -2.611 -2.840
2M3 C6 C CR56 0.000 -6.722 -0.631 -2.222
2M3 N3 N NRD6 0.000 -7.493 0.260 -2.832
2M3 C2 C CR16 0.000 -7.355 1.553 -2.622
2M3 H2 H H 0.000 -8.005 2.245 -3.142
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
2M3 O18 n/a C16 START
2M3 C16 O18 N14 .
2M3 C17 C16 C19 .
2M3 C26 C17 C25 .
2M3 H26 C26 . .
2M3 H26A C26 . .
2M3 C25 C26 H25 .
2M3 H25A C25 . .
2M3 H25 C25 . .
2M3 C19 C17 C24 .
2M3 N20 C19 . .
2M3 C24 C19 C23 .
2M3 H24 C24 . .
2M3 C23 C24 C22 .
2M3 H23 C23 . .
2M3 C22 C23 C21 .
2M3 H22 C22 . .
2M3 C21 C22 H21 .
2M3 H21 C21 . .
2M3 N14 C16 C15 .
2M3 C13 N14 C12 .
2M3 H13 C13 . .
2M3 H13A C13 . .
2M3 C12 C13 H12 .
2M3 H12A C12 . .
2M3 H12 C12 . .
2M3 C15 N14 C11 .
2M3 H15 C15 . .
2M3 H15A C15 . .
2M3 C11 C15 C9 .
2M3 H11 C11 . .
2M3 C9 C11 C8 .
2M3 C5 C9 C4 .
2M3 C4 C5 C1 .
2M3 H4 C4 . .
2M3 C1 C4 H1 .
2M3 H1 C1 . .
2M3 C8 C9 N7 .
2M3 C10 C8 H10 .
2M3 H10B C10 . .
2M3 H10A C10 . .
2M3 H10 C10 . .
2M3 N7 C8 C6 .
2M3 HN7 N7 . .
2M3 C6 N7 N3 .
2M3 N3 C6 C2 .
2M3 C2 N3 H2 .
2M3 H2 C2 . END
2M3 C1 C2 . ADD
2M3 C5 C6 . ADD
2M3 C11 C12 . ADD
2M3 C17 C25 . ADD
2M3 C21 N20 . 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
2M3 C1 C2 double 1.390 0.020
2M3 C1 C4 single 1.390 0.020
2M3 C2 N3 single 1.337 0.020
2M3 C4 C5 double 1.390 0.020
2M3 C5 C6 single 1.490 0.020
2M3 C5 C9 single 1.490 0.020
2M3 N3 C6 double 1.355 0.020
2M3 C6 N7 single 1.340 0.020
2M3 N7 C8 single 1.340 0.020
2M3 C8 C9 double 1.490 0.020
2M3 C10 C8 single 1.506 0.020
2M3 C11 C12 single 1.524 0.020
2M3 C11 C15 single 1.524 0.020
2M3 C9 C11 single 1.480 0.020
2M3 C12 C13 single 1.524 0.020
2M3 C15 N14 single 1.455 0.020
2M3 C17 C16 single 1.507 0.020
2M3 N14 C16 single 1.330 0.020
2M3 C16 O18 double 1.220 0.020
2M3 C19 C17 single 1.500 0.020
2M3 C17 C25 single 1.524 0.020
2M3 C26 C17 single 1.524 0.020
2M3 C24 C19 double 1.390 0.020
2M3 N20 C19 single 1.350 0.020
2M3 C21 N20 double 1.337 0.020
2M3 C21 C22 single 1.390 0.020
2M3 C23 C24 single 1.390 0.020
2M3 C22 C23 double 1.390 0.020
2M3 C13 N14 single 1.455 0.020
2M3 C25 C26 single 1.524 0.020
2M3 H1 C1 single 1.083 0.020
2M3 H2 C2 single 1.083 0.020
2M3 H4 C4 single 1.083 0.020
2M3 H11 C11 single 1.099 0.020
2M3 H12 C12 single 1.092 0.020
2M3 H12A C12 single 1.092 0.020
2M3 H15 C15 single 1.092 0.020
2M3 H15A C15 single 1.092 0.020
2M3 H21 C21 single 1.083 0.020
2M3 H23 C23 single 1.083 0.020
2M3 H24 C24 single 1.083 0.020
2M3 HN7 N7 single 1.040 0.020
2M3 H10 C10 single 1.059 0.020
2M3 H10A C10 single 1.059 0.020
2M3 H10B C10 single 1.059 0.020
2M3 H13 C13 single 1.092 0.020
2M3 H13A C13 single 1.092 0.020
2M3 H22 C22 single 1.083 0.020
2M3 H25 C25 single 1.092 0.020
2M3 H25A C25 single 1.092 0.020
2M3 H26 C26 single 1.092 0.020
2M3 H26A C26 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
2M3 O18 C16 C17 120.500 3.000
2M3 O18 C16 N14 123.000 3.000
2M3 C17 C16 N14 116.500 3.000
2M3 C16 C17 C26 109.470 3.000
2M3 C16 C17 C19 109.500 3.000
2M3 C16 C17 C25 109.470 3.000
2M3 C26 C17 C19 109.500 3.000
2M3 C26 C17 C25 60.000 3.000
2M3 C19 C17 C25 109.500 3.000
2M3 C17 C26 H26 109.470 3.000
2M3 C17 C26 H26A 109.470 3.000
2M3 C17 C26 C25 60.000 3.000
2M3 H26 C26 H26A 107.900 3.000
2M3 H26 C26 C25 109.470 3.000
2M3 H26A C26 C25 109.470 3.000
2M3 C26 C25 H25A 109.470 3.000
2M3 C26 C25 H25 109.470 3.000
2M3 C26 C25 C17 60.000 3.000
2M3 H25A C25 H25 107.900 3.000
2M3 H25A C25 C17 109.470 3.000
2M3 H25 C25 C17 109.470 3.000
2M3 C17 C19 N20 120.000 3.000
2M3 C17 C19 C24 120.000 3.000
2M3 N20 C19 C24 120.000 3.000
2M3 C19 N20 C21 120.000 3.000
2M3 C19 C24 H24 120.000 3.000
2M3 C19 C24 C23 120.000 3.000
2M3 H24 C24 C23 120.000 3.000
2M3 C24 C23 H23 120.000 3.000
2M3 C24 C23 C22 120.000 3.000
2M3 H23 C23 C22 120.000 3.000
2M3 C23 C22 H22 120.000 3.000
2M3 C23 C22 C21 120.000 3.000
2M3 H22 C22 C21 120.000 3.000
2M3 C22 C21 H21 120.000 3.000
2M3 C22 C21 N20 120.000 3.000
2M3 H21 C21 N20 120.000 3.000
2M3 C16 N14 C13 127.000 3.000
2M3 C16 N14 C15 127.000 3.000
2M3 C13 N14 C15 120.000 3.000
2M3 N14 C13 H13 109.470 3.000
2M3 N14 C13 H13A 109.470 3.000
2M3 N14 C13 C12 105.000 3.000
2M3 H13 C13 H13A 107.900 3.000
2M3 H13 C13 C12 109.470 3.000
2M3 H13A C13 C12 109.470 3.000
2M3 C13 C12 H12A 109.470 3.000
2M3 C13 C12 H12 109.470 3.000
2M3 C13 C12 C11 111.000 3.000
2M3 H12A C12 H12 107.900 3.000
2M3 H12A C12 C11 109.470 3.000
2M3 H12 C12 C11 109.470 3.000
2M3 N14 C15 H15 109.470 3.000
2M3 N14 C15 H15A 109.470 3.000
2M3 N14 C15 C11 105.000 3.000
2M3 H15 C15 H15A 107.900 3.000
2M3 H15 C15 C11 109.470 3.000
2M3 H15A C15 C11 109.470 3.000
2M3 C15 C11 H11 108.340 3.000
2M3 C15 C11 C9 109.470 3.000
2M3 C15 C11 C12 109.470 3.000
2M3 H11 C11 C9 109.470 3.000
2M3 H11 C11 C12 108.340 3.000
2M3 C9 C11 C12 109.470 3.000
2M3 C11 C9 C5 108.000 3.000
2M3 C11 C9 C8 126.000 3.000
2M3 C5 C9 C8 108.000 3.000
2M3 C9 C5 C4 126.000 3.000
2M3 C9 C5 C6 108.000 3.000
2M3 C4 C5 C6 120.000 3.000
2M3 C5 C4 H4 120.000 3.000
2M3 C5 C4 C1 120.000 3.000
2M3 H4 C4 C1 120.000 3.000
2M3 C4 C1 H1 120.000 3.000
2M3 C4 C1 C2 120.000 3.000
2M3 H1 C1 C2 120.000 3.000
2M3 C9 C8 C10 126.000 3.000
2M3 C9 C8 N7 108.000 3.000
2M3 C10 C8 N7 126.000 3.000
2M3 C8 C10 H10B 109.470 3.000
2M3 C8 C10 H10A 109.470 3.000
2M3 C8 C10 H10 109.470 3.000
2M3 H10B C10 H10A 109.470 3.000
2M3 H10B C10 H10 109.470 3.000
2M3 H10A C10 H10 109.470 3.000
2M3 C8 N7 HN7 126.000 3.000
2M3 C8 N7 C6 108.000 3.000
2M3 HN7 N7 C6 126.000 3.000
2M3 N7 C6 N3 132.000 3.000
2M3 N7 C6 C5 108.000 3.000
2M3 N3 C6 C5 120.000 3.000
2M3 C6 N3 C2 120.000 3.000
2M3 N3 C2 H2 120.000 3.000
2M3 N3 C2 C1 120.000 3.000
2M3 H2 C2 C1 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
2M3 var_1 O18 C16 C17 C19 113.354 20.000 1
2M3 var_2 C16 C17 C25 C26 107.513 20.000 1
2M3 var_3 C16 C17 C26 C25 -107.447 20.000 1
2M3 var_4 C16 C17 C19 C24 -46.074 20.000 1
2M3 CONST_1 C17 C19 N20 C21 180.000 0.000 0
2M3 CONST_2 C17 C19 C24 C23 180.000 0.000 0
2M3 CONST_3 C19 C24 C23 C22 0.000 0.000 0
2M3 CONST_4 C24 C23 C22 C21 0.000 0.000 0
2M3 CONST_5 C23 C22 C21 N20 0.000 0.000 0
2M3 CONST_6 C22 C21 N20 C19 0.000 0.000 0
2M3 CONST_7 O18 C16 N14 C15 0.000 0.000 0
2M3 var_5 C16 N14 C13 C12 180.000 20.000 1
2M3 var_6 N14 C13 C12 C11 30.000 20.000 3
2M3 var_7 C16 N14 C15 C11 150.000 20.000 1
2M3 var_8 N14 C15 C11 C9 150.000 20.000 3
2M3 var_9 C15 C11 C12 C13 -30.000 20.000 3
2M3 var_10 C15 C11 C9 C8 124.693 20.000 1
2M3 CONST_8 C11 C9 C5 C4 0.000 0.000 0
2M3 CONST_9 C9 C5 C6 N7 0.000 0.000 0
2M3 CONST_10 C9 C5 C4 C1 180.000 0.000 0
2M3 CONST_11 C5 C4 C1 C2 0.000 0.000 0
2M3 CONST_12 C4 C1 C2 N3 0.000 0.000 0
2M3 CONST_13 C11 C9 C8 N7 180.000 0.000 0
2M3 var_11 C9 C8 C10 H10 -84.815 20.000 1
2M3 CONST_14 C9 C8 N7 C6 0.000 0.000 0
2M3 CONST_15 C8 N7 C6 N3 180.000 0.000 0
2M3 CONST_16 N7 C6 N3 C2 180.000 0.000 0
2M3 CONST_17 C6 N3 C2 C1 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
2M3 chir_01 C11 C12 C15 C9 positiv
2M3 chir_02 C17 C16 C19 C25 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
2M3 plan-1 C1 0.020
2M3 plan-1 C2 0.020
2M3 plan-1 C4 0.020
2M3 plan-1 H1 0.020
2M3 plan-1 N3 0.020
2M3 plan-1 H2 0.020
2M3 plan-1 C5 0.020
2M3 plan-1 H4 0.020
2M3 plan-1 C6 0.020
2M3 plan-1 C9 0.020
2M3 plan-1 C8 0.020
2M3 plan-1 N7 0.020
2M3 plan-1 C10 0.020
2M3 plan-1 HN7 0.020
2M3 plan-1 C11 0.020
2M3 plan-2 C16 0.020
2M3 plan-2 C17 0.020
2M3 plan-2 N14 0.020
2M3 plan-2 O18 0.020
2M3 plan-3 C19 0.020
2M3 plan-3 C17 0.020
2M3 plan-3 C24 0.020
2M3 plan-3 N20 0.020
2M3 plan-3 C21 0.020
2M3 plan-3 C23 0.020
2M3 plan-3 C22 0.020
2M3 plan-3 H21 0.020
2M3 plan-3 H23 0.020
2M3 plan-3 H24 0.020
2M3 plan-3 H22 0.020
2M3 plan-4 N14 0.020
2M3 plan-4 C15 0.020
2M3 plan-4 C16 0.020
2M3 plan-4 C13 0.020
# ------------------------------------------------------
|
