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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
MM0 MM0 'N,N'-(dibenzo[b,j][1,7]phenanthrolin' non-polymer 62 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MM0
#
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
MM0 C23 C CH3 0.000 0.000 0.000 0.000
MM0 H23 H H 0.000 0.200 0.954 0.417
MM0 H23A H H 0.000 0.265 -0.750 0.701
MM0 H23B H H 0.000 0.577 -0.125 -0.881
MM0 C22 C CH2 0.000 -1.488 -0.113 -0.339
MM0 H22 H H 0.000 -1.689 -1.097 -0.769
MM0 H22A H H 0.000 -1.756 0.660 -1.062
MM0 C21 C CH2 0.000 -2.317 0.067 0.935
MM0 H21 H H 0.000 -2.114 1.050 1.364
MM0 H21A H H 0.000 -2.047 -0.707 1.656
MM0 N3 N NH1 0.000 -3.745 -0.042 0.609
MM0 HN3 H H 0.000 -4.109 -0.210 -0.318
MM0 C20 C CH2 0.000 -4.573 0.126 1.811
MM0 H20 H H 0.000 -4.386 1.110 2.247
MM0 H20A H H 0.000 -4.319 -0.647 2.539
MM0 C11 C CR6 0.000 -6.028 0.009 1.439
MM0 C12 C CR16 0.000 -6.730 1.153 1.067
MM0 H12 H H 0.000 -6.216 2.106 1.054
MM0 C13 C CR16 0.000 -8.044 1.106 0.720
MM0 H13 H H 0.000 -8.565 2.012 0.435
MM0 C8A C CR66 0.000 -8.723 -0.126 0.733
MM0 C10A C CR66 0.000 -7.983 -1.328 1.124
MM0 C10 C CR16 0.000 -6.625 -1.214 1.470
MM0 H10 H H 0.000 -6.059 -2.091 1.758
MM0 C9 C CR16 0.000 -8.649 -2.560 1.137
MM0 H9 H H 0.000 -8.134 -3.470 1.417
MM0 N N NRD6 0.000 -10.009 -0.216 0.399
MM0 C9A C CR66 0.000 -10.649 -1.374 0.411
MM0 C4A C CR66 0.000 -9.996 -2.578 0.778
MM0 C8 C CR16 0.000 -10.735 -3.840 0.775
MM0 H8 H H 0.000 -10.227 -4.755 1.053
MM0 C5 C CR66 0.000 -12.075 -1.426 0.034
MM0 C14 C CR16 0.000 -12.740 -0.261 -0.328
MM0 H14 H H 0.000 -12.229 0.694 -0.341
MM0 C15 C CR66 0.000 -14.094 -0.362 -0.676
MM0 C16 C CR66 0.000 -14.738 -1.677 -0.643
MM0 N1 N NRD6 0.000 -14.040 -2.751 -0.284
MM0 C6 C CR66 0.000 -12.756 -2.669 0.048
MM0 C7 C CR16 0.000 -12.036 -3.884 0.433
MM0 H7 H H 0.000 -12.558 -4.832 0.443
MM0 C4 C CR16 0.000 -16.099 -1.767 -0.994
MM0 H4 H H 0.000 -16.604 -2.725 -0.978
MM0 C2 C CR16 0.000 -16.776 -0.644 -1.354
MM0 H2 H H 0.000 -17.821 -0.723 -1.624
MM0 C3 C CR16 0.000 -14.849 0.761 -1.057
MM0 H3 H H 0.000 -14.390 1.742 -1.089
MM0 C1 C CR6 0.000 -16.160 0.605 -1.385
MM0 C C CH2 0.000 -16.963 1.811 -1.798
MM0 H H H 0.000 -17.739 1.507 -2.504
MM0 HA H H 0.000 -16.305 2.540 -2.275
MM0 N2 N NH1 0.000 -17.587 2.414 -0.613
MM0 HN2 H H 0.000 -17.483 2.063 0.328
MM0 C17 C CH2 0.000 -18.381 3.595 -0.978
MM0 H17 H H 0.000 -19.167 3.302 -1.677
MM0 H17A H H 0.000 -17.733 4.336 -1.451
MM0 C18 C CH2 0.000 -19.012 4.195 0.279
MM0 H18 H H 0.000 -18.224 4.485 0.977
MM0 H18A H H 0.000 -19.659 3.452 0.751
MM0 C19 C CH3 0.000 -19.838 5.425 -0.101
MM0 H19B H H 0.000 -20.278 5.843 0.768
MM0 H19A H H 0.000 -19.212 6.148 -0.559
MM0 H19 H H 0.000 -20.603 5.145 -0.780
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
MM0 C23 n/a C22 START
MM0 H23 C23 . .
MM0 H23A C23 . .
MM0 H23B C23 . .
MM0 C22 C23 C21 .
MM0 H22 C22 . .
MM0 H22A C22 . .
MM0 C21 C22 N3 .
MM0 H21 C21 . .
MM0 H21A C21 . .
MM0 N3 C21 C20 .
MM0 HN3 N3 . .
MM0 C20 N3 C11 .
MM0 H20 C20 . .
MM0 H20A C20 . .
MM0 C11 C20 C12 .
MM0 C12 C11 C13 .
MM0 H12 C12 . .
MM0 C13 C12 C8A .
MM0 H13 C13 . .
MM0 C8A C13 N .
MM0 C10A C8A C9 .
MM0 C10 C10A H10 .
MM0 H10 C10 . .
MM0 C9 C10A H9 .
MM0 H9 C9 . .
MM0 N C8A C9A .
MM0 C9A N C5 .
MM0 C4A C9A C8 .
MM0 C8 C4A H8 .
MM0 H8 C8 . .
MM0 C5 C9A C14 .
MM0 C14 C5 C15 .
MM0 H14 C14 . .
MM0 C15 C14 C3 .
MM0 C16 C15 C4 .
MM0 N1 C16 C6 .
MM0 C6 N1 C7 .
MM0 C7 C6 H7 .
MM0 H7 C7 . .
MM0 C4 C16 C2 .
MM0 H4 C4 . .
MM0 C2 C4 H2 .
MM0 H2 C2 . .
MM0 C3 C15 C1 .
MM0 H3 C3 . .
MM0 C1 C3 C .
MM0 C C1 N2 .
MM0 H C . .
MM0 HA C . .
MM0 N2 C C17 .
MM0 HN2 N2 . .
MM0 C17 N2 C18 .
MM0 H17 C17 . .
MM0 H17A C17 . .
MM0 C18 C17 C19 .
MM0 H18 C18 . .
MM0 H18A C18 . .
MM0 C19 C18 H19 .
MM0 H19B C19 . .
MM0 H19A C19 . .
MM0 H19 C19 . END
MM0 C1 C2 . ADD
MM0 C5 C6 . ADD
MM0 C8 C7 . ADD
MM0 C9 C4A . ADD
MM0 C10 C11 . 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
MM0 C1 C2 single 1.390 0.020
MM0 C1 C3 double 1.390 0.020
MM0 C C1 single 1.511 0.020
MM0 C2 C4 double 1.390 0.020
MM0 H2 C2 single 1.083 0.020
MM0 C3 C15 single 1.390 0.020
MM0 H3 C3 single 1.083 0.020
MM0 C5 C6 double 1.490 0.020
MM0 C14 C5 single 1.390 0.020
MM0 C5 C9A single 1.490 0.020
MM0 C7 C6 single 1.390 0.020
MM0 C6 N1 single 1.350 0.020
MM0 C8 C7 double 1.390 0.020
MM0 C8 C4A single 1.390 0.020
MM0 H8 C8 single 1.083 0.020
MM0 C9 C4A double 1.390 0.020
MM0 C9 C10A single 1.390 0.020
MM0 H9 C9 single 1.083 0.020
MM0 C10 C11 double 1.390 0.020
MM0 C10 C10A single 1.390 0.020
MM0 H10 C10 single 1.083 0.020
MM0 C13 C12 double 1.390 0.020
MM0 C12 C11 single 1.390 0.020
MM0 H12 C12 single 1.083 0.020
MM0 C8A C13 single 1.390 0.020
MM0 H13 C13 single 1.083 0.020
MM0 C4 C16 single 1.390 0.020
MM0 H4 C4 single 1.083 0.020
MM0 H7 C7 single 1.083 0.020
MM0 C11 C20 single 1.511 0.020
MM0 N1 C16 double 1.350 0.020
MM0 C15 C14 double 1.390 0.020
MM0 H14 C14 single 1.083 0.020
MM0 C16 C15 single 1.490 0.020
MM0 C17 N2 single 1.450 0.020
MM0 N2 C single 1.450 0.020
MM0 HN2 N2 single 1.010 0.020
MM0 C18 C17 single 1.524 0.020
MM0 H17 C17 single 1.092 0.020
MM0 H17A C17 single 1.092 0.020
MM0 C19 C18 single 1.513 0.020
MM0 H18 C18 single 1.092 0.020
MM0 H18A C18 single 1.092 0.020
MM0 C20 N3 single 1.450 0.020
MM0 N3 C21 single 1.450 0.020
MM0 HN3 N3 single 1.010 0.020
MM0 H19 C19 single 1.059 0.020
MM0 H19A C19 single 1.059 0.020
MM0 H19B C19 single 1.059 0.020
MM0 H20 C20 single 1.092 0.020
MM0 H20A C20 single 1.092 0.020
MM0 C21 C22 single 1.524 0.020
MM0 H21 C21 single 1.092 0.020
MM0 H21A C21 single 1.092 0.020
MM0 C22 C23 single 1.513 0.020
MM0 H22 C22 single 1.092 0.020
MM0 H22A C22 single 1.092 0.020
MM0 H23 C23 single 1.059 0.020
MM0 H23A C23 single 1.059 0.020
MM0 H23B C23 single 1.059 0.020
MM0 H C single 1.092 0.020
MM0 HA C single 1.092 0.020
MM0 C4A C9A single 1.490 0.020
MM0 C9A N double 1.350 0.020
MM0 C10A C8A double 1.490 0.020
MM0 N C8A single 1.350 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
MM0 H23 C23 H23A 109.470 3.000
MM0 H23 C23 H23B 109.470 3.000
MM0 H23A C23 H23B 109.470 3.000
MM0 H23 C23 C22 109.470 3.000
MM0 H23A C23 C22 109.470 3.000
MM0 H23B C23 C22 109.470 3.000
MM0 C23 C22 H22 109.470 3.000
MM0 C23 C22 H22A 109.470 3.000
MM0 C23 C22 C21 111.000 3.000
MM0 H22 C22 H22A 107.900 3.000
MM0 H22 C22 C21 109.470 3.000
MM0 H22A C22 C21 109.470 3.000
MM0 C22 C21 H21 109.470 3.000
MM0 C22 C21 H21A 109.470 3.000
MM0 C22 C21 N3 112.000 3.000
MM0 H21 C21 H21A 107.900 3.000
MM0 H21 C21 N3 109.470 3.000
MM0 H21A C21 N3 109.470 3.000
MM0 C21 N3 HN3 118.500 3.000
MM0 C21 N3 C20 120.000 3.000
MM0 HN3 N3 C20 118.500 3.000
MM0 N3 C20 H20 109.470 3.000
MM0 N3 C20 H20A 109.470 3.000
MM0 N3 C20 C11 109.500 3.000
MM0 H20 C20 H20A 107.900 3.000
MM0 H20 C20 C11 109.470 3.000
MM0 H20A C20 C11 109.470 3.000
MM0 C20 C11 C12 120.000 3.000
MM0 C20 C11 C10 120.000 3.000
MM0 C12 C11 C10 120.000 3.000
MM0 C11 C12 H12 120.000 3.000
MM0 C11 C12 C13 120.000 3.000
MM0 H12 C12 C13 120.000 3.000
MM0 C12 C13 H13 120.000 3.000
MM0 C12 C13 C8A 120.000 3.000
MM0 H13 C13 C8A 120.000 3.000
MM0 C13 C8A C10A 120.000 3.000
MM0 C13 C8A N 120.000 3.000
MM0 C10A C8A N 120.000 3.000
MM0 C8A C10A C10 120.000 3.000
MM0 C8A C10A C9 120.000 3.000
MM0 C10 C10A C9 120.000 3.000
MM0 C10A C10 H10 120.000 3.000
MM0 C10A C10 C11 120.000 3.000
MM0 H10 C10 C11 120.000 3.000
MM0 C10A C9 H9 120.000 3.000
MM0 C10A C9 C4A 120.000 3.000
MM0 H9 C9 C4A 120.000 3.000
MM0 C8A N C9A 120.000 3.000
MM0 N C9A C4A 120.000 3.000
MM0 N C9A C5 120.000 3.000
MM0 C4A C9A C5 120.000 3.000
MM0 C9A C4A C8 120.000 3.000
MM0 C9A C4A C9 120.000 3.000
MM0 C8 C4A C9 120.000 3.000
MM0 C4A C8 H8 120.000 3.000
MM0 C4A C8 C7 120.000 3.000
MM0 H8 C8 C7 120.000 3.000
MM0 C9A C5 C14 120.000 3.000
MM0 C9A C5 C6 120.000 3.000
MM0 C14 C5 C6 120.000 3.000
MM0 C5 C14 H14 120.000 3.000
MM0 C5 C14 C15 120.000 3.000
MM0 H14 C14 C15 120.000 3.000
MM0 C14 C15 C16 120.000 3.000
MM0 C14 C15 C3 120.000 3.000
MM0 C16 C15 C3 120.000 3.000
MM0 C15 C16 N1 120.000 3.000
MM0 C15 C16 C4 120.000 3.000
MM0 N1 C16 C4 120.000 3.000
MM0 C16 N1 C6 120.000 3.000
MM0 N1 C6 C7 120.000 3.000
MM0 N1 C6 C5 120.000 3.000
MM0 C7 C6 C5 120.000 3.000
MM0 C6 C7 H7 120.000 3.000
MM0 C6 C7 C8 120.000 3.000
MM0 H7 C7 C8 120.000 3.000
MM0 C16 C4 H4 120.000 3.000
MM0 C16 C4 C2 120.000 3.000
MM0 H4 C4 C2 120.000 3.000
MM0 C4 C2 H2 120.000 3.000
MM0 C4 C2 C1 120.000 3.000
MM0 H2 C2 C1 120.000 3.000
MM0 C15 C3 H3 120.000 3.000
MM0 C15 C3 C1 120.000 3.000
MM0 H3 C3 C1 120.000 3.000
MM0 C3 C1 C 120.000 3.000
MM0 C3 C1 C2 120.000 3.000
MM0 C C1 C2 120.000 3.000
MM0 C1 C H 109.470 3.000
MM0 C1 C HA 109.470 3.000
MM0 C1 C N2 109.500 3.000
MM0 H C HA 107.900 3.000
MM0 H C N2 109.470 3.000
MM0 HA C N2 109.470 3.000
MM0 C N2 HN2 118.500 3.000
MM0 C N2 C17 120.000 3.000
MM0 HN2 N2 C17 118.500 3.000
MM0 N2 C17 H17 109.470 3.000
MM0 N2 C17 H17A 109.470 3.000
MM0 N2 C17 C18 112.000 3.000
MM0 H17 C17 H17A 107.900 3.000
MM0 H17 C17 C18 109.470 3.000
MM0 H17A C17 C18 109.470 3.000
MM0 C17 C18 H18 109.470 3.000
MM0 C17 C18 H18A 109.470 3.000
MM0 C17 C18 C19 111.000 3.000
MM0 H18 C18 H18A 107.900 3.000
MM0 H18 C18 C19 109.470 3.000
MM0 H18A C18 C19 109.470 3.000
MM0 C18 C19 H19B 109.470 3.000
MM0 C18 C19 H19A 109.470 3.000
MM0 C18 C19 H19 109.470 3.000
MM0 H19B C19 H19A 109.470 3.000
MM0 H19B C19 H19 109.470 3.000
MM0 H19A C19 H19 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
MM0 var_1 H23B C23 C22 C21 179.985 20.000 3
MM0 var_2 C23 C22 C21 N3 179.993 20.000 3
MM0 var_3 C22 C21 N3 C20 179.989 20.000 3
MM0 var_4 C21 N3 C20 C11 -179.994 20.000 3
MM0 var_5 N3 C20 C11 C12 -89.786 20.000 2
MM0 CONST_1 C20 C11 C12 C13 180.000 0.000 0
MM0 CONST_2 C11 C12 C13 C8A 0.000 0.000 0
MM0 CONST_3 C12 C13 C8A N 180.000 0.000 0
MM0 CONST_4 C13 C8A C10A C9 180.000 0.000 0
MM0 CONST_5 C8A C10A C10 C11 0.000 0.000 0
MM0 CONST_6 C10A C10 C11 C20 180.000 0.000 0
MM0 CONST_7 C8A C10A C9 C4A 0.000 0.000 0
MM0 CONST_8 C10A C9 C4A C9A 0.000 0.000 0
MM0 CONST_9 C13 C8A N C9A 180.000 0.000 0
MM0 CONST_10 C8A N C9A C5 180.000 0.000 0
MM0 CONST_11 N C9A C4A C8 180.000 0.000 0
MM0 CONST_12 C9A C4A C8 C7 0.000 0.000 0
MM0 CONST_13 C4A C8 C7 C6 0.000 0.000 0
MM0 CONST_14 N C9A C5 C14 0.000 0.000 0
MM0 CONST_15 C9A C5 C6 N1 180.000 0.000 0
MM0 CONST_16 C9A C5 C14 C15 180.000 0.000 0
MM0 CONST_17 C5 C14 C15 C3 180.000 0.000 0
MM0 CONST_18 C14 C15 C16 C4 180.000 0.000 0
MM0 CONST_19 C15 C16 N1 C6 0.000 0.000 0
MM0 CONST_20 C16 N1 C6 C7 180.000 0.000 0
MM0 CONST_21 N1 C6 C7 C8 180.000 0.000 0
MM0 CONST_22 C15 C16 C4 C2 0.000 0.000 0
MM0 CONST_23 C16 C4 C2 C1 0.000 0.000 0
MM0 CONST_24 C14 C15 C3 C1 180.000 0.000 0
MM0 CONST_25 C15 C3 C1 C 180.000 0.000 0
MM0 CONST_26 C3 C1 C2 C4 0.000 0.000 0
MM0 var_6 C3 C1 C N2 -90.330 20.000 2
MM0 var_7 C1 C N2 C17 -179.937 20.000 3
MM0 var_8 C N2 C17 C18 -179.936 20.000 3
MM0 var_9 N2 C17 C18 C19 179.967 20.000 3
MM0 var_10 C17 C18 C19 H19 59.960 20.000 3
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
MM0 plan-1 C1 0.020
MM0 plan-1 C2 0.020
MM0 plan-1 C3 0.020
MM0 plan-1 C 0.020
MM0 plan-1 C4 0.020
MM0 plan-1 H2 0.020
MM0 plan-1 C15 0.020
MM0 plan-1 H3 0.020
MM0 plan-1 C16 0.020
MM0 plan-1 H4 0.020
MM0 plan-1 C14 0.020
MM0 plan-1 N1 0.020
MM0 plan-1 C5 0.020
MM0 plan-1 C6 0.020
MM0 plan-1 C9A 0.020
MM0 plan-1 C7 0.020
MM0 plan-1 C8 0.020
MM0 plan-1 H7 0.020
MM0 plan-1 H14 0.020
MM0 plan-1 C4A 0.020
MM0 plan-1 N 0.020
MM0 plan-1 C8A 0.020
MM0 plan-1 C9 0.020
MM0 plan-1 C10A 0.020
MM0 plan-1 C10 0.020
MM0 plan-1 C12 0.020
MM0 plan-1 C13 0.020
MM0 plan-1 C11 0.020
MM0 plan-1 H8 0.020
MM0 plan-1 H9 0.020
MM0 plan-1 H10 0.020
MM0 plan-1 H12 0.020
MM0 plan-1 H13 0.020
MM0 plan-1 C20 0.020
MM0 plan-2 N2 0.020
MM0 plan-2 C17 0.020
MM0 plan-2 C 0.020
MM0 plan-2 HN2 0.020
MM0 plan-3 N3 0.020
MM0 plan-3 C20 0.020
MM0 plan-3 C21 0.020
MM0 plan-3 HN3 0.020
# ------------------------------------------------------
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