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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
MM6 MM6 'NICKEL(II)(1,4,8,11-TETRAAZACYCLOTET' non-polymer 35 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MM6
#
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
MM6 H22 H H 0.000 -0.026 0.001 -0.041
MM6 C2 C CH2 0.000 -0.413 1.019 0.030
MM6 H21 H H 0.000 -1.332 1.099 -0.555
MM6 C1 C CH2 0.000 0.621 1.955 -0.601
MM6 H12 H H 0.000 0.548 2.966 -0.195
MM6 H11 H H 0.000 0.520 1.992 -1.687
MM6 C3 C CH2 0.000 -0.709 1.354 1.496
MM6 H31 H H 0.000 -1.667 0.932 1.805
MM6 H32 H H 0.000 -0.721 2.435 1.652
MM6 N4 N N 0.000 0.365 0.760 2.285
MM6 NI1 NI NI 0.000 2.170 0.398 1.482
MM6 N14 N N 0.000 1.915 1.382 -0.251
MM6 C5 C CH2 0.000 0.205 0.396 3.693
MM6 H51 H H 0.000 -0.805 0.015 3.854
MM6 H52 H H 0.000 0.362 1.281 4.313
MM6 C6 C CH2 0.000 1.234 -0.690 4.073
MM6 H61 H H 0.000 0.785 -1.676 3.936
MM6 H62 H H 0.000 1.520 -0.565 5.120
MM6 N7 N N 0.000 2.418 -0.570 3.225
MM6 C8 C CH2 0.000 3.717 -1.106 3.603
MM6 H81 H H 0.000 3.618 -1.898 4.348
MM6 H82 H H 0.000 4.372 -0.323 3.992
MM6 C9 C CH2 0.000 4.315 -1.682 2.322
MM6 H91 H H 0.000 3.501 -2.130 1.750
MM6 H92 H H 0.000 5.027 -2.459 2.610
MM6 C10 C CH2 0.000 5.024 -0.631 1.466
MM6 H101 H H 0.000 5.740 -1.097 0.787
MM6 H102 H H 0.000 5.541 0.100 2.092
MM6 N11 N N 0.000 3.981 0.040 0.692
MM6 C12 C CH2 0.000 4.188 0.494 -0.687
MM6 H121 H H 0.000 4.178 -0.378 -1.344
MM6 H122 H H 0.000 5.163 0.983 -0.747
MM6 C13 C CH2 0.000 3.084 1.485 -1.125
MM6 H132 H H 0.000 2.793 1.255 -2.152
MM6 H131 H H 0.000 3.485 2.500 -1.080
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
MM6 H22 n/a C2 START
MM6 C2 H22 C3 .
MM6 H21 C2 . .
MM6 C1 C2 H11 .
MM6 H12 C1 . .
MM6 H11 C1 . .
MM6 C3 C2 N4 .
MM6 H31 C3 . .
MM6 H32 C3 . .
MM6 N4 C3 C5 .
MM6 NI1 N4 N14 .
MM6 N14 NI1 . .
MM6 C5 N4 C6 .
MM6 H51 C5 . .
MM6 H52 C5 . .
MM6 C6 C5 N7 .
MM6 H61 C6 . .
MM6 H62 C6 . .
MM6 N7 C6 C8 .
MM6 C8 N7 C9 .
MM6 H81 C8 . .
MM6 H82 C8 . .
MM6 C9 C8 C10 .
MM6 H91 C9 . .
MM6 H92 C9 . .
MM6 C10 C9 N11 .
MM6 H101 C10 . .
MM6 H102 C10 . .
MM6 N11 C10 C12 .
MM6 C12 N11 C13 .
MM6 H121 C12 . .
MM6 H122 C12 . .
MM6 C13 C12 H131 .
MM6 H132 C13 . .
MM6 H131 C13 . END
MM6 C13 N14 . ADD
MM6 N14 C1 . ADD
MM6 NI1 N11 . ADD
MM6 NI1 N7 . 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
MM6 C13 N14 single 1.455 0.020
MM6 C13 C12 single 1.524 0.020
MM6 H131 C13 single 1.092 0.020
MM6 H132 C13 single 1.092 0.020
MM6 N14 C1 single 1.455 0.020
MM6 N14 NI1 single 2.020 0.020
MM6 C1 C2 single 1.524 0.020
MM6 H11 C1 single 1.092 0.020
MM6 H12 C1 single 1.092 0.020
MM6 NI1 N4 single 2.020 0.020
MM6 NI1 N11 single 2.020 0.020
MM6 NI1 N7 single 2.020 0.020
MM6 C12 N11 single 1.455 0.020
MM6 H121 C12 single 1.092 0.020
MM6 H122 C12 single 1.092 0.020
MM6 N11 C10 single 1.455 0.020
MM6 C10 C9 single 1.524 0.020
MM6 H101 C10 single 1.092 0.020
MM6 H102 C10 single 1.092 0.020
MM6 C9 C8 single 1.524 0.020
MM6 H91 C9 single 1.092 0.020
MM6 H92 C9 single 1.092 0.020
MM6 C8 N7 single 1.455 0.020
MM6 H81 C8 single 1.092 0.020
MM6 H82 C8 single 1.092 0.020
MM6 N7 C6 single 1.455 0.020
MM6 C6 C5 single 1.524 0.020
MM6 H61 C6 single 1.092 0.020
MM6 H62 C6 single 1.092 0.020
MM6 C5 N4 single 1.455 0.020
MM6 H51 C5 single 1.092 0.020
MM6 H52 C5 single 1.092 0.020
MM6 N4 C3 single 1.455 0.020
MM6 C3 C2 single 1.524 0.020
MM6 H31 C3 single 1.092 0.020
MM6 H32 C3 single 1.092 0.020
MM6 H21 C2 single 1.092 0.020
MM6 C2 H22 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
MM6 H22 C2 H21 107.900 3.000
MM6 H22 C2 C1 109.470 3.000
MM6 H22 C2 C3 109.470 3.000
MM6 H21 C2 C1 109.470 3.000
MM6 H21 C2 C3 109.470 3.000
MM6 C1 C2 C3 111.000 3.000
MM6 C2 C1 H12 109.470 3.000
MM6 C2 C1 H11 109.470 3.000
MM6 C2 C1 N14 105.000 3.000
MM6 H12 C1 H11 107.900 3.000
MM6 H12 C1 N14 109.470 3.000
MM6 H11 C1 N14 109.470 3.000
MM6 C2 C3 H31 109.470 3.000
MM6 C2 C3 H32 109.470 3.000
MM6 C2 C3 N4 105.000 3.000
MM6 H31 C3 H32 107.900 3.000
MM6 H31 C3 N4 109.470 3.000
MM6 H32 C3 N4 109.470 3.000
MM6 C3 N4 NI1 120.000 3.000
MM6 C3 N4 C5 120.000 3.000
MM6 NI1 N4 C5 120.000 3.000
MM6 N4 NI1 N14 90.000 3.000
MM6 N4 NI1 N11 180.000 3.000
MM6 N4 NI1 N7 90.000 3.000
MM6 N11 NI1 N7 90.000 3.000
MM6 N14 NI1 N11 90.000 3.000
MM6 N14 NI1 N7 180.000 3.000
MM6 NI1 N14 C13 120.000 3.000
MM6 NI1 N14 C1 120.000 3.000
MM6 C13 N14 C1 120.000 3.000
MM6 N4 C5 H51 109.470 3.000
MM6 N4 C5 H52 109.470 3.000
MM6 N4 C5 C6 105.000 3.000
MM6 H51 C5 H52 107.900 3.000
MM6 H51 C5 C6 109.470 3.000
MM6 H52 C5 C6 109.470 3.000
MM6 C5 C6 H61 109.470 3.000
MM6 C5 C6 H62 109.470 3.000
MM6 C5 C6 N7 105.000 3.000
MM6 H61 C6 H62 107.900 3.000
MM6 H61 C6 N7 109.470 3.000
MM6 H62 C6 N7 109.470 3.000
MM6 C6 N7 C8 120.000 3.000
MM6 C6 N7 NI1 120.000 3.000
MM6 C8 N7 NI1 120.000 3.000
MM6 N7 C8 H81 109.470 3.000
MM6 N7 C8 H82 109.470 3.000
MM6 N7 C8 C9 105.000 3.000
MM6 H81 C8 H82 107.900 3.000
MM6 H81 C8 C9 109.470 3.000
MM6 H82 C8 C9 109.470 3.000
MM6 C8 C9 H91 109.470 3.000
MM6 C8 C9 H92 109.470 3.000
MM6 C8 C9 C10 111.000 3.000
MM6 H91 C9 H92 107.900 3.000
MM6 H91 C9 C10 109.470 3.000
MM6 H92 C9 C10 109.470 3.000
MM6 C9 C10 H101 109.470 3.000
MM6 C9 C10 H102 109.470 3.000
MM6 C9 C10 N11 105.000 3.000
MM6 H101 C10 H102 107.900 3.000
MM6 H101 C10 N11 109.470 3.000
MM6 H102 C10 N11 109.470 3.000
MM6 C10 N11 C12 120.000 3.000
MM6 C10 N11 NI1 120.000 3.000
MM6 C12 N11 NI1 120.000 3.000
MM6 N11 C12 H121 109.470 3.000
MM6 N11 C12 H122 109.470 3.000
MM6 N11 C12 C13 105.000 3.000
MM6 H121 C12 H122 107.900 3.000
MM6 H121 C12 C13 109.470 3.000
MM6 H122 C12 C13 109.470 3.000
MM6 C12 C13 H132 109.470 3.000
MM6 C12 C13 H131 109.470 3.000
MM6 C12 C13 N14 105.000 3.000
MM6 H132 C13 H131 107.900 3.000
MM6 H132 C13 N14 109.470 3.000
MM6 H131 C13 N14 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
MM6 var_1 H22 C2 C1 N14 -30.000 20.000 3
MM6 var_2 H22 C2 C3 N4 30.000 20.000 3
MM6 var_3 C2 C3 N4 C5 -150.000 20.000 1
MM6 var_4 C3 N4 NI1 N14 0.000 20.000 1
MM6 var_5 C12 N11 NI1 N14 0.000 20.000 1
MM6 var_6 C6 N7 NI1 N4 0.000 20.000 1
MM6 var_7 C1 N14 NI1 N4 0.000 20.000 1
MM6 var_8 NI1 N14 C1 C2 -30.000 20.000 1
MM6 var_9 C3 N4 C5 C6 150.000 20.000 1
MM6 var_10 N4 C5 C6 N7 30.000 20.000 3
MM6 var_11 C5 C6 N7 C8 150.000 20.000 1
MM6 var_12 C6 N7 C8 C9 150.000 20.000 1
MM6 var_13 N7 C8 C9 C10 90.000 20.000 3
MM6 var_14 C8 C9 C10 N11 -90.000 20.000 3
MM6 var_15 C9 C10 N11 C12 -150.000 20.000 1
MM6 var_16 C10 N11 C12 C13 -150.000 20.000 1
MM6 var_17 N11 C12 C13 N14 -30.000 20.000 3
MM6 var_18 C12 C13 N14 NI1 0.000 20.000 1
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
MM6 chir_01 NI1 N4 N11 N14 cross2
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
MM6 plan-1 N14 0.020
MM6 plan-1 C13 0.020
MM6 plan-1 C1 0.020
MM6 plan-1 NI1 0.020
MM6 plan-2 N11 0.020
MM6 plan-2 NI1 0.020
MM6 plan-2 C12 0.020
MM6 plan-2 C10 0.020
MM6 plan-3 N7 0.020
MM6 plan-3 NI1 0.020
MM6 plan-3 C8 0.020
MM6 plan-3 C6 0.020
MM6 plan-4 N4 0.020
MM6 plan-4 NI1 0.020
MM6 plan-4 C5 0.020
MM6 plan-4 C3 0.020
# ------------------------------------------------------
|
