************************************************ * JEDI ANALYSIS * * Judgement of Energy DIstribution * ************************************************ Strain Energy (kcal/mol) Deviation (%) Geometries 0.60568093 - Red. Int. Modes 0.67725170 11.82 RIM No. RIM type indices delta_q (au) Percentage Energy (kcal/mol) 1 bond C0 N1 0.0002225 -0.0 -0.0000004 2 bond C0 N4 -0.0004290 -0.0 -0.0000013 3 bond C0 H12 -0.0000556 -0.0 -0.0000000 4 bond N1 C2 -0.0005467 -0.0 -0.0000036 5 bond C2 C3 -0.0010079 -0.0 -0.0000079 6 bond C2 C9 0.0023007 -0.0 -0.0000446 7 bond C3 N4 -0.0004440 -0.0 -0.0000012 8 bond C3 N6 0.0019142 -0.0 -0.0000308 9 bond N4 H5 0.0000600 -0.0 -0.0000000 10 bond N6 C7 -0.0035283 -0.0 -0.0001372 11 bond C7 N8 -0.0012332 -0.0 -0.0000092 12 bond C7 N11 0.0018841 -0.0 -0.0000034 13 bond N8 C9 0.0089171 -0.0 -0.0001955 14 bond N8 H13 -0.0210134 -1.2 -0.0079767 15 bond C9 O10 -0.0068628 -0.1 -0.0004316 16 bond N11 H14 -0.0005972 -0.0 -0.0000050 17 bond N11 H15 -0.0122331 -0.4 -0.0029968 18 bond C16 C17 0.0007153 -0.0 -0.0000007 19 bond C16 C22 -0.0011681 -0.0 -0.0000146 20 bond C16 H25 -0.0000146 0.0 0.0000000 21 bond C17 N18 -0.0013958 -0.0 -0.0000265 22 bond C17 H26 0.0001227 0.0 0.0000001 23 bond N18 C19 0.0048563 -0.0 -0.0000787 24 bond N18 H24 0.0000995 -0.0 -0.0000001 25 bond C19 O20 -0.0032207 -0.0 -0.0000672 26 bond C19 N21 0.0027689 -0.0 -0.0000665 27 bond N21 C22 -0.0064169 -0.0 -0.0002593 28 bond C22 N23 0.0050241 -0.0 -0.0001314 29 bond N23 H27 -0.0280607 -2.1 -0.0144420 30 bond N23 H28 -0.0013981 -0.0 -0.0000279 31 custom H13 N21 0.1889726 36.1 0.2446495 32 custom H15 O20 0.1889442 32.7 0.2211301 33 custom O10 H27 0.1889755 35.4 0.2400425 34 bond angle C0 N1 C2 0.0003134 -0.0 -0.0000004 35 bond angle C0 N4 C3 -0.0000633 -0.0 -0.0000001 36 bond angle C0 N4 H5 0.0000547 0.0 0.0000000 37 bond angle N1 C0 N4 -0.0004432 -0.0 -0.0000010 38 bond angle N1 C0 H12 0.0001901 -0.0 -0.0000002 39 bond angle N1 C2 C3 -0.0002829 -0.0 -0.0000001 40 bond angle N1 C2 C9 -0.0025887 -0.0 -0.0000201 41 bond angle C2 C3 N6 0.0005859 -0.0 -0.0000007 42 bond angle C2 C3 N4 0.0004759 -0.0 -0.0000014 43 bond angle C2 C9 O10 0.0073259 -0.0 -0.0000635 44 bond angle C2 C9 N8 -0.0067315 -0.0 -0.0002281 45 bond angle C3 C2 C9 0.0028716 -0.0 -0.0000232 46 bond angle C3 N4 H5 0.0000086 -0.0 -0.0000000 47 bond angle C3 N6 C7 0.0000739 -0.0 -0.0000002 48 bond angle N4 C0 H12 0.0002531 -0.0 -0.0000003 49 bond angle N4 C3 N6 -0.0010618 -0.0 -0.0000043 50 bond angle N6 C7 N11 -0.0008115 -0.0 -0.0000122 51 bond angle N6 C7 N8 -0.0005501 -0.0 -0.0000025 52 bond angle C7 N8 C9 0.0037504 -0.0 -0.0000993 53 bond angle C7 N8 H13 -0.0012105 -0.0 -0.0000073 54 bond angle C7 N11 H14 0.0038715 -0.0 -0.0001117 55 bond angle C7 N11 H15 -0.0011581 -0.0 -0.0000247 56 bond angle N8 C7 N11 0.0013616 -0.0 -0.0000266 57 bond angle N8 C9 O10 -0.0005943 0.0 0.0000150 58 bond angle N8 H13 N21 0.0017504 0.0 0.0000608 59 bond angle C9 N8 H13 -0.0025399 -0.0 -0.0000519 60 bond angle C9 O10 H27 0.0012597 -0.0 -0.0000233 61 bond angle N11 H15 O20 0.0035300 0.0 0.0000931 62 bond angle H14 N11 H15 -0.0027135 -0.0 -0.0000203 63 bond angle C16 C17 N18 -0.0005092 -0.0 -0.0000010 64 bond angle C16 C17 H26 -0.0003428 -0.0 -0.0000003 65 bond angle C16 C22 N21 0.0054245 -0.0 -0.0001359 66 bond angle C16 C22 N23 -0.0061160 -0.0 -0.0002939 67 bond angle C17 C16 C22 -0.0024086 -0.0 -0.0000100 68 bond angle C17 C16 H25 0.0003367 0.0 0.0000004 69 bond angle C17 N18 H24 -0.0005601 -0.0 -0.0000006 70 bond angle C17 N18 C19 0.0015406 0.0 0.0000015 71 bond angle N18 C17 H26 0.0008520 -0.0 -0.0000023 72 bond angle N18 C19 O20 -0.0002533 -0.0 -0.0000023 73 bond angle N18 C19 N21 -0.0027458 -0.0 -0.0000016 74 bond angle C19 N18 H24 -0.0009805 0.0 0.0000019 75 bond angle C19 O20 H15 -0.0063721 -0.0 -0.0001403 76 bond angle C19 N21 C22 -0.0013015 -0.0 -0.0000227 77 bond angle C19 N21 H13 0.0026002 -0.0 -0.0000308 78 bond angle O20 C19 N21 0.0029991 -0.0 -0.0000290 79 bond angle N21 C22 N23 0.0006914 -0.0 -0.0000159 80 bond angle C22 C16 H25 0.0020719 -0.0 -0.0000113 81 bond angle C22 N21 H13 -0.0012988 0.0 0.0000073 82 bond angle C22 N23 H27 -0.0033451 -0.0 -0.0000392 83 bond angle C22 N23 H28 0.0067229 -0.0 -0.0002607 84 bond angle N23 H27 O10 -0.0040765 0.0 0.0000221 85 bond angle H27 N23 H28 -0.0033777 -0.0 -0.0000914 86 dihedral N4 C0 N1 C2 -0.0000049 0.0 0.0000000 87 dihedral H12 C0 N1 C2 0.0000012 -0.0 -0.0000000 88 dihedral N1 C0 N4 C3 0.0000012 0.0 0.0000000 89 dihedral N1 C0 N4 H5 -0.0000015 -0.0 -0.0000000 90 dihedral H12 C0 N4 C3 -0.0000045 0.0 0.0000000 91 dihedral H12 C0 N4 H5 -0.0000072 0.0 0.0000000 92 dihedral C0 N1 C2 C3 0.0000069 0.0 0.0000000 93 dihedral C0 N1 C2 C9 0.0000065 0.0 0.0000000 94 dihedral N1 C2 C3 N4 -0.0000062 0.0 0.0000000 95 dihedral N1 C2 C3 N6 -0.0000060 0.0 0.0000000 96 dihedral C9 C2 C3 N4 -0.0000059 0.0 0.0000000 97 dihedral C9 C2 C3 N6 -0.0000057 0.0 0.0000000 98 dihedral N1 C2 C9 N8 0.0000080 0.0 0.0000000 99 dihedral N1 C2 C9 O10 0.0000008 -0.0 -0.0000000 100 dihedral C3 C2 C9 N8 0.0000076 0.0 0.0000000 101 dihedral C3 C2 C9 O10 0.0000004 -0.0 -0.0000000 102 dihedral C2 C3 N4 C0 0.0000030 0.0 0.0000000 103 dihedral C2 C3 N4 H5 0.0000056 0.0 0.0000000 104 dihedral N6 C3 N4 C0 0.0000029 0.0 0.0000000 105 dihedral N6 C3 N4 H5 0.0000055 0.0 0.0000000 106 dihedral C2 C3 N6 C7 0.0000009 -0.0 -0.0000000 107 dihedral N4 C3 N6 C7 0.0000011 0.0 0.0000000 108 dihedral C3 N6 C7 N8 0.0000010 0.0 0.0000000 109 dihedral C3 N6 C7 N11 0.0000086 0.0 0.0000000 110 dihedral N6 C7 N8 C9 0.0000021 0.0 0.0000000 111 dihedral N6 C7 N8 H13 0.0000062 0.0 0.0000000 112 dihedral N11 C7 N8 C9 -0.0000053 0.0 0.0000000 113 dihedral N11 C7 N8 H13 -0.0000012 0.0 0.0000000 114 dihedral N6 C7 N11 H14 0.0000008 -0.0 -0.0000000 115 dihedral N6 C7 N11 H15 -0.0000060 0.0 0.0000000 116 dihedral N8 C7 N11 H14 0.0000079 0.0 0.0000000 117 dihedral N8 C7 N11 H15 0.0000011 0.0 0.0000000 118 dihedral C7 N8 C9 C2 -0.0000064 0.0 0.0000000 119 dihedral C7 N8 C9 O10 0.0000002 0.0 0.0000000 120 dihedral H13 N8 C9 C2 -0.0000104 0.0 0.0000000 121 dihedral H13 N8 C9 O10 -0.0000038 -0.0 -0.0000000 122 dihedral C7 N8 H13 N21 0.0001806 0.0 0.0000000 123 dihedral C9 N8 H13 N21 0.0001844 0.0 0.0000000 124 dihedral C2 C9 O10 H27 0.0000256 0.0 0.0000000 125 dihedral N8 C9 O10 H27 0.0000179 -0.0 -0.0000000 126 dihedral C7 N11 H15 O20 0.0004461 0.0 0.0000000 127 dihedral H14 N11 H15 O20 0.0004390 -0.0 -0.0000000 128 dihedral C22 C16 C17 N18 0.0000094 0.0 0.0000000 129 dihedral C22 C16 C17 H26 -0.0000053 0.0 0.0000000 130 dihedral H25 C16 C17 N18 0.0000189 0.0 0.0000000 131 dihedral H25 C16 C17 H26 0.0000041 0.0 0.0000000 132 dihedral C17 C16 C22 N21 -0.0000053 0.0 0.0000000 133 dihedral C17 C16 C22 N23 0.0000062 0.0 0.0000000 134 dihedral H25 C16 C22 N21 -0.0000148 0.0 0.0000000 135 dihedral H25 C16 C22 N23 -0.0000032 -0.0 -0.0000000 136 dihedral C16 C17 N18 C19 -0.0000081 0.0 0.0000000 137 dihedral C16 C17 N18 H24 -0.0000089 0.0 0.0000000 138 dihedral H26 C17 N18 C19 0.0000058 0.0 0.0000000 139 dihedral H26 C17 N18 H24 0.0000050 0.0 0.0000000 140 dihedral C17 N18 C19 O20 -0.0000026 -0.0 -0.0000000 141 dihedral C17 N18 C19 N21 0.0000021 0.0 0.0000000 142 dihedral H24 N18 C19 O20 -0.0000019 0.0 0.0000000 143 dihedral H24 N18 C19 N21 0.0000029 0.0 0.0000000 144 dihedral N18 C19 O20 H15 0.0000011 -0.0 -0.0000000 145 dihedral N21 C19 O20 H15 -0.0000041 0.0 0.0000000 146 dihedral N18 C19 N21 C22 0.0000021 0.0 0.0000000 147 dihedral N18 C19 N21 H13 0.0000077 0.0 0.0000000 148 dihedral O20 C19 N21 C22 0.0000072 0.0 0.0000000 149 dihedral O20 C19 N21 H13 0.0000128 0.0 0.0000000 150 dihedral C19 N21 C22 C16 -0.0000005 0.0 0.0000000 151 dihedral C19 N21 C22 N23 -0.0000116 0.0 0.0000000 152 dihedral H13 N21 C22 C16 -0.0000064 -0.0 -0.0000000 153 dihedral H13 N21 C22 N23 -0.0000175 0.0 0.0000000 154 dihedral C16 C22 N23 H27 0.0000131 0.0 0.0000000 155 dihedral C16 C22 N23 H28 -0.0000021 0.0 0.0000000 156 dihedral N21 C22 N23 H27 0.0000243 0.0 0.0000000 157 dihedral N21 C22 N23 H28 0.0000091 0.0 0.0000000 158 dihedral C22 N23 H27 O10 -0.0005362 0.0 0.0000000 159 dihedral H28 N23 H27 O10 -0.0005211 0.0 0.0000000 160 dihedral N8 H13 N21 C19 -0.0001915 -0.0 -0.0000000 161 dihedral N8 H13 N21 C22 -0.0001859 -0.0 -0.0000000 162 dihedral N11 H15 O20 C19 -0.0004505 -0.0 -0.0000000 163 dihedral C9 O10 H27 N23 0.0005013 -0.0 -0.0000000 "You've failed, your highness. I am a Jedi, as my father was before me." "...So be it, Jedi." (Luke Skywalker and Emperor Palpatine) Creating tcl scripts for generating color-coded structures in VMD... Processing bond lengths... Maximum energy in a bond length: 36.12% Total energy in the bond lengths: 100.24% Processing bond angles... Maximum energy in a bond angle: 0.01% Total energy in the bond angles: -0.24% Processing dihedral angles... Maximum energy in a dihedral angle: 0.00% Total energy in the dihedral angles: 0.00% Adding all energies for the stretch, bending and torsion of the bond with maximum strain... Maximum energy in bond between atoms 13 and 21: 0.245 kcal/mol. Total energy custom bonds: 0.7058165532604435 kcal/mol