I6O
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C31 | C30 | doub | 1.38Å | 1.37Å | Aromatic |
C31 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
C30 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
C32 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
C29 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
C33 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
C28 | C27 | sing | 1.48Å | 1.47Å | |
C27 | C34 | doub | 1.36Å | 1.36Å | Aromatic |
C27 | N6 | sing | 1.35Å | 1.39Å | Aromatic |
C34 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
N6 | C | doub | 1.30Å | 1.36Å | Aromatic |
N7 | C | sing | 1.35Å | 1.37Å | Aromatic |
N7 | C35 | sing | 1.46Å | 1.47Å | |
C41 | C40 | sing | 1.53Å | 1.53Å | |
C41 | C36 | sing | 1.53Å | 1.53Å | |
C | CA | sing | 1.51Å | 1.49Å | |
C40 | C39 | sing | 1.53Å | 1.52Å | |
C35 | C36 | sing | 1.53Å | 1.52Å | |
C39 | C38 | sing | 1.53Å | 1.52Å | |
C36 | C37 | sing | 1.53Å | 1.53Å | |
CG | CD | sing | 1.54Å | 1.51Å | |
CG | CB | sing | 1.55Å | 1.51Å | |
CA | N | sing | 1.49Å | 1.48Å | |
CA | CB | sing | 1.55Å | 1.54Å | |
N | CD | sing | 1.48Å | 1.47Å | |
C37 | C38 | sing | 1.53Å | 1.53Å | |
N | H1 | sing | 1.01Å | 1.00Å | |
CD | H3 | sing | 1.09Å | 1.10Å | |
CD | H4 | sing | 1.09Å | 1.10Å | |
CG | H5 | sing | 1.09Å | 1.10Å | |
CG | H6 | sing | 1.09Å | 1.10Å | |
CB | H7 | sing | 1.09Å | 1.10Å | |
CB | H8 | sing | 1.09Å | 1.10Å | |
CA | H9 | sing | 1.09Å | 1.10Å | |
C29 | H10 | sing | 1.08Å | 1.08Å | |
C30 | H11 | sing | 1.08Å | 1.08Å | |
C31 | H12 | sing | 1.08Å | 1.08Å | |
C32 | H13 | sing | 1.08Å | 1.08Å | |
C33 | H14 | sing | 1.08Å | 1.08Å | |
C34 | H15 | sing | 1.08Å | 1.08Å | |
C35 | H16 | sing | 1.09Å | 1.10Å | |
C35 | H17 | sing | 1.09Å | 1.10Å | |
C36 | H18 | sing | 1.09Å | 1.10Å | |
C37 | H19 | sing | 1.09Å | 1.10Å | |
C37 | H20 | sing | 1.09Å | 1.10Å | |
C38 | H21 | sing | 1.09Å | 1.10Å | |
C38 | H22 | sing | 1.09Å | 1.10Å | |
C39 | H23 | sing | 1.09Å | 1.10Å | |
C39 | H24 | sing | 1.09Å | 1.10Å | |
C40 | H25 | sing | 1.09Å | 1.10Å | |
C40 | H26 | sing | 1.09Å | 1.10Å | |
C41 | H27 | sing | 1.09Å | 1.10Å | |
C41 | H28 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C30 | C31 | C32 | 119.9° | 120.2° |
C31 | C30 | C29 | 120.0° | 120.1° |
C31 | C30 | H11 | 120.0° | 119.9° |
C30 | C31 | H12 | 120.0° | 119.9° |
C31 | C32 | C33 | 120.4° | 120.1° |
C32 | C31 | H12 | 120.1° | 119.8° |
C31 | C32 | H13 | 119.8° | 119.9° |
C30 | C29 | C28 | 120.7° | 119.9° |
C30 | C29 | H10 | 119.6° | 120.0° |
C29 | C30 | H11 | 120.0° | 120.0° |
C32 | C33 | C28 | 120.4° | 119.9° |
C33 | C32 | H13 | 119.8° | 119.9° |
C32 | C33 | H14 | 119.8° | 120.1° |
C29 | C28 | C33 | 118.4° | 119.8° |
C29 | C28 | C27 | 120.6° | 120.1° |
C28 | C29 | H10 | 119.6° | 120.1° |
C33 | C28 | C27 | 120.8° | 120.1° |
C28 | C33 | H14 | 119.8° | 120.1° |
C28 | C27 | C34 | 129.9° | 126.1° |
C28 | C27 | N6 | 121.3° | 126.2° |
C34 | C27 | N6 | 108.7° | 107.7° |
C27 | C34 | N7 | 107.4° | 106.7° |
C27 | C34 | H15 | 126.3° | 126.7° |
C27 | N6 | C | 106.9° | 109.2° |
C34 | N7 | C | 108.1° | 107.4° |
C34 | N7 | C35 | 123.5° | 126.3° |
N7 | C34 | H15 | 126.3° | 126.7° |
N6 | C | N7 | 108.7° | 109.0° |
N6 | C | CA | 124.7° | 125.5° |
C | N7 | C35 | 128.1° | 126.3° |
N7 | C | CA | 126.5° | 125.5° |
N7 | C35 | C36 | 114.2° | 109.4° |
N7 | C35 | H16 | 108.3° | 109.5° |
N7 | C35 | H17 | 108.3° | 109.5° |
C40 | C41 | C36 | 112.6° | 109.5° |
C41 | C40 | C39 | 111.3° | 109.5° |
C41 | C40 | H25 | 109.0° | 109.5° |
C41 | C40 | H26 | 109.0° | 109.5° |
C40 | C41 | H27 | 108.7° | 109.5° |
C40 | C41 | H28 | 108.7° | 109.4° |
C41 | C36 | C35 | 113.1° | 109.5° |
C41 | C36 | C37 | 110.1° | 109.5° |
C41 | C36 | H18 | 107.3° | 109.4° |
C36 | C41 | H27 | 108.7° | 109.5° |
C36 | C41 | H28 | 108.7° | 109.5° |
C | CA | N | 111.4° | 110.7° |
C | CA | CB | 114.5° | 110.6° |
C | CA | H9 | 110.0° | 110.8° |
C40 | C39 | C38 | 111.0° | 109.5° |
C40 | C39 | H23 | 109.1° | 109.5° |
C40 | C39 | H24 | 109.1° | 109.5° |
C39 | C40 | H25 | 109.0° | 109.4° |
C39 | C40 | H26 | 109.1° | 109.4° |
C35 | C36 | C37 | 111.2° | 109.5° |
C36 | C35 | H16 | 108.3° | 109.5° |
C36 | C35 | H17 | 108.3° | 109.4° |
C35 | C36 | H18 | 107.5° | 109.4° |
C39 | C38 | C37 | 111.8° | 109.4° |
C39 | C38 | H21 | 108.9° | 109.4° |
C39 | C38 | H22 | 108.9° | 109.5° |
C38 | C39 | H23 | 109.1° | 109.4° |
C38 | C39 | H24 | 109.1° | 109.5° |
C36 | C37 | C38 | 112.9° | 109.5° |
C37 | C36 | H18 | 107.4° | 109.5° |
C36 | C37 | H19 | 108.6° | 109.4° |
C36 | C37 | H20 | 108.6° | 109.5° |
CD | CG | CB | 102.8° | 105.1° |
CG | CD | N | 103.0° | 107.1° |
CG | CD | H3 | 111.1° | 109.9° |
CG | CD | H4 | 111.1° | 110.1° |
CD | CG | H5 | 111.1° | 110.3° |
CD | CG | H6 | 111.1° | 110.3° |
CG | CB | CA | 103.0° | 102.9° |
CB | CG | H5 | 111.1° | 110.3° |
CB | CG | H6 | 111.1° | 110.3° |
CG | CB | H7 | 111.1° | 110.7° |
CG | CB | H8 | 111.0° | 110.7° |
N | CA | CB | 101.1° | 103.2° |
CA | N | CD | 112.0° | 105.8° |
CA | N | H1 | 108.8° | 111.0° |
N | CA | H9 | 110.2° | 110.7° |
CA | CB | H7 | 111.0° | 110.7° |
CA | CB | H8 | 111.1° | 110.9° |
CB | CA | H9 | 109.4° | 110.6° |
CD | N | H1 | 108.8° | 111.0° |
N | CD | H3 | 111.0° | 109.9° |
N | CD | H4 | 111.0° | 109.9° |
C38 | C37 | H19 | 108.6° | 109.5° |
C38 | C37 | H20 | 108.6° | 109.5° |
C37 | C38 | H21 | 108.9° | 109.5° |
C37 | C38 | H22 | 108.9° | 109.5° |
H3 | CD | H4 | 109.5° | 109.9° |
H5 | CG | H6 | 109.5° | 110.3° |
H7 | CB | H8 | 109.5° | 110.7° |
H16 | C35 | H17 | 109.5° | 109.5° |
H19 | C37 | H20 | 109.5° | 109.4° |
H21 | C38 | H22 | 109.5° | 109.5° |
H23 | C39 | H24 | 109.5° | 109.4° |
H25 | C40 | H26 | 109.5° | 109.5° |
H27 | C41 | H28 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C30 | C31 | C32 | H12 | 180.0° | 180.0° |
C31 | C30 | C29 | H11 | 180.0° | 180.0° |
C30 | C31 | C32 | C33 | 0.8° | 0.2° |
C31 | C30 | C29 | C28 | 2.6° | 0.1° |
C31 | C30 | C29 | H10 | 177.4° | 180.0° |
C30 | C31 | C32 | H13 | 179.1° | 179.9° |
C32 | C31 | C30 | C29 | 0.2° | 0.0° |
C31 | C32 | C33 | H13 | 180.0° | 179.8° |
C31 | C32 | C33 | C28 | 1.3° | 0.5° |
C32 | C31 | C30 | H11 | 179.9° | 180.0° |
C31 | C32 | C33 | H14 | 178.7° | 180.0° |
C30 | C29 | C28 | H10 | 180.0° | 179.9° |
C30 | C29 | C28 | C33 | 4.7° | 0.3° |
C30 | C29 | C28 | C27 | 178.7° | 180.0° |
C29 | C30 | C31 | H12 | 179.8° | 180.0° |
C32 | C33 | C28 | C29 | 4.0° | 0.6° |
C32 | C33 | C28 | H14 | 180.0° | 179.5° |
C32 | C33 | C28 | C27 | 177.9° | 179.8° |
C33 | C32 | C31 | H12 | 179.1° | 179.8° |
C29 | C28 | C33 | C27 | 174.0° | 179.7° |
C29 | C28 | C27 | C34 | 17.0° | 179.9° |
C29 | C28 | C27 | N6 | 167.1° | 0.3° |
C28 | C29 | C30 | H11 | 177.3° | 179.9° |
C29 | C28 | C33 | H14 | 176.0° | 179.9° |
C33 | C28 | C27 | C34 | 156.9° | 0.3° |
C33 | C28 | C27 | N6 | 19.1° | 180.0° |
C33 | C28 | C29 | H10 | 175.4° | 179.8° |
C28 | C33 | C32 | H13 | 178.7° | 179.7° |
C28 | C27 | C34 | N6 | 176.4° | 179.8° |
C28 | C27 | C34 | N7 | 175.0° | 179.9° |
C28 | C27 | N6 | C | 178.0° | 179.8° |
C27 | C28 | C29 | H10 | 1.4° | 0.1° |
C27 | C28 | C33 | H14 | 2.1° | 0.3° |
C28 | C27 | C34 | H15 | 5.0° | 0.2° |
C27 | C34 | N7 | H15 | 180.0° | 179.8° |
C34 | C27 | N6 | C | 1.2° | 0.0° |
C27 | C34 | N7 | C | 3.5° | 0.4° |
C27 | C34 | N7 | C35 | 177.6° | 179.9° |
N6 | C27 | C34 | N7 | 1.4° | 0.2° |
C27 | N6 | C | N7 | 3.4° | 0.3° |
C27 | N6 | C | CA | 178.3° | 180.0° |
N6 | C27 | C34 | H15 | 178.6° | 180.0° |
C34 | N7 | C | N6 | 4.3° | 0.4° |
C34 | N7 | C | C35 | 173.8° | 179.5° |
C34 | N7 | C | CA | 179.2° | 179.8° |
C34 | N7 | C35 | C36 | 92.6° | 99.8° |
C34 | N7 | C35 | H16 | 146.7° | 140.2° |
C34 | N7 | C35 | H17 | 28.1° | 20.1° |
N6 | C | N7 | CA | 174.9° | 179.7° |
N6 | C | N7 | C35 | 178.1° | 179.9° |
N6 | C | CA | N | 28.8° | 44.1° |
N6 | C | CA | CB | 85.1° | 69.6° |
N6 | C | CA | H9 | 151.3° | 167.3° |
C | N7 | C35 | C36 | 94.5° | 80.8° |
N7 | C | CA | N | 145.3° | 135.5° |
N7 | C | CA | CB | 100.8° | 110.7° |
N7 | C | CA | H9 | 22.8° | 12.4° |
C | N7 | C34 | H15 | 176.6° | 179.8° |
C | N7 | C35 | H16 | 26.3° | 39.2° |
C | N7 | C35 | H17 | 144.9° | 159.3° |
N7 | C35 | C36 | C41 | 42.9° | 65.0° |
C35 | N7 | C | CA | 7.0° | 0.3° |
N7 | C35 | C36 | H16 | 120.7° | 120.1° |
N7 | C35 | C36 | H17 | 120.7° | 119.9° |
N7 | C35 | C36 | C37 | 167.4° | 175.0° |
C35 | N7 | C34 | H15 | 2.4° | 0.3° |
N7 | C35 | H16 | H17 | 117.8° | 120.1° |
N7 | C35 | C36 | H18 | 75.4° | 55.0° |
C40 | C41 | C36 | H27 | 120.5° | 120.0° |
C40 | C41 | C36 | H28 | 120.5° | 120.0° |
C41 | C40 | C39 | H25 | 120.3° | 120.0° |
C41 | C40 | C39 | H26 | 120.3° | 120.0° |
C40 | C41 | C36 | C35 | 178.4° | 180.0° |
C41 | C40 | C39 | C38 | 55.6° | 60.0° |
C40 | C41 | C36 | C37 | 53.3° | 60.0° |
C40 | C41 | C36 | H18 | 63.2° | 60.0° |
C41 | C40 | C39 | H23 | 64.6° | 180.0° |
C41 | C40 | C39 | H24 | 175.8° | 60.0° |
C41 | C40 | H25 | H26 | 119.2° | 120.1° |
C40 | C41 | H27 | H28 | 118.6° | 119.9° |
C36 | C41 | C40 | C39 | 55.7° | 60.0° |
C41 | C36 | C35 | C37 | 124.5° | 120.0° |
C41 | C36 | C35 | H18 | 118.3° | 120.0° |
C41 | C36 | C37 | H18 | 116.5° | 120.0° |
C41 | C36 | C37 | C38 | 52.4° | 60.0° |
C41 | C36 | C35 | H16 | 163.6° | 174.9° |
C41 | C36 | C35 | H17 | 77.8° | 54.9° |
C41 | C36 | C37 | H19 | 172.9° | 180.0° |
C41 | C36 | C37 | H20 | 68.1° | 60.1° |
C36 | C41 | C40 | H25 | 176.0° | 60.0° |
C36 | C41 | C40 | H26 | 64.6° | 180.0° |
C36 | C41 | H27 | H28 | 118.5° | 120.0° |
C | CA | CB | CG | 84.7° | 155.8° |
C | CA | N | CB | 122.0° | 118.4° |
C | CA | N | H9 | 122.4° | 123.2° |
C | CA | CB | H9 | 123.9° | 123.1° |
C | CA | N | CD | 107.2° | 157.6° |
C | CA | N | H1 | 132.4° | 81.9° |
C | CA | CB | H7 | 156.3° | 85.8° |
C | CA | CB | H8 | 34.2° | 37.5° |
C40 | C39 | C38 | H23 | 120.2° | 120.0° |
C40 | C39 | C38 | H24 | 120.2° | 120.0° |
C40 | C39 | C38 | C37 | 54.8° | 60.0° |
C40 | C39 | C38 | H21 | 175.2° | 60.0° |
C40 | C39 | C38 | H22 | 65.5° | 180.0° |
C40 | C39 | H23 | H24 | 119.3° | 120.0° |
C39 | C40 | H25 | H26 | 119.2° | 119.9° |
C39 | C40 | C41 | H27 | 176.2° | 60.0° |
C39 | C40 | C41 | H28 | 64.7° | 180.0° |
C35 | C36 | C37 | H18 | 117.3° | 120.0° |
C35 | C36 | C37 | C38 | 178.6° | 180.0° |
C36 | C35 | H16 | H17 | 117.9° | 119.9° |
C35 | C36 | C37 | H19 | 60.9° | 60.0° |
C35 | C36 | C37 | H20 | 58.1° | 60.0° |
C35 | C36 | C41 | H27 | 61.1° | 60.0° |
C35 | C36 | C41 | H28 | 58.0° | 60.0° |
C39 | C38 | C37 | C36 | 54.1° | 60.0° |
C39 | C38 | C37 | H21 | 120.3° | 119.9° |
C39 | C38 | C37 | H22 | 120.3° | 120.1° |
C39 | C38 | C37 | H19 | 174.6° | 179.9° |
C39 | C38 | C37 | H20 | 66.4° | 60.1° |
C39 | C38 | H21 | H22 | 119.0° | 120.0° |
C38 | C39 | H23 | H24 | 119.3° | 120.0° |
C38 | C39 | C40 | H25 | 175.9° | 60.1° |
C38 | C39 | C40 | H26 | 64.7° | 180.0° |
C36 | C37 | C38 | H19 | 120.5° | 120.0° |
C36 | C37 | C38 | H20 | 120.5° | 120.1° |
C37 | C36 | C35 | H16 | 71.9° | 54.9° |
C37 | C36 | C35 | H17 | 46.7° | 65.1° |
C36 | C37 | H19 | H20 | 118.4° | 120.0° |
C36 | C37 | C38 | H21 | 174.4° | 60.0° |
C36 | C37 | C38 | H22 | 66.2° | 180.0° |
C37 | C36 | C41 | H27 | 173.8° | 60.0° |
C37 | C36 | C41 | H28 | 67.2° | 180.0° |
CD | CG | CB | H5 | 118.9° | 118.9° |
CD | CG | CB | H6 | 118.9° | 118.9° |
CG | CD | N | CA | 11.3° | 25.4° |
CD | CG | CB | CA | 43.1° | 22.0° |
CG | CD | N | H3 | 118.9° | 119.4° |
CG | CD | N | H4 | 119.0° | 119.6° |
CG | CD | N | H1 | 131.6° | 145.8° |
CG | CD | H3 | H4 | 123.0° | 121.3° |
CD | CG | H5 | H6 | 123.1° | 122.1° |
CD | CG | CB | H7 | 75.9° | 140.3° |
CD | CG | CB | H8 | 162.1° | 96.6° |
CG | CB | CA | N | 35.1° | 37.4° |
CG | CB | CA | H7 | 119.0° | 118.3° |
CG | CB | CA | H8 | 118.9° | 118.4° |
CB | CG | CD | N | 33.2° | 1.2° |
CB | CG | CD | H3 | 152.1° | 118.1° |
CB | CG | CD | H4 | 85.7° | 120.7° |
CB | CG | H5 | H6 | 123.1° | 122.2° |
CG | CB | H7 | H8 | 123.0° | 123.1° |
CG | CB | CA | H9 | 151.4° | 81.0° |
N | CA | CB | H9 | 116.3° | 118.4° |
CA | N | CD | H1 | 120.4° | 120.5° |
CA | N | CD | H3 | 130.2° | 94.0° |
CA | N | CD | H4 | 107.7° | 144.9° |
N | CA | CB | H7 | 83.9° | 155.8° |
N | CA | CB | H8 | 154.0° | 81.0° |
CB | CA | N | CD | 14.8° | 39.2° |
CB | CA | N | H1 | 105.6° | 159.7° |
CA | CB | CG | H5 | 162.0° | 97.0° |
CA | CB | CG | H6 | 75.8° | 140.9° |
CA | CB | H7 | H8 | 123.0° | 123.4° |
N | CD | H3 | H4 | 123.0° | 121.1° |
N | CD | CG | H5 | 152.1° | 120.1° |
N | CD | CG | H6 | 85.7° | 117.7° |
CD | N | CA | H9 | 130.5° | 79.2° |
C38 | C37 | C36 | H18 | 64.1° | 60.0° |
C38 | C37 | H19 | H20 | 118.4° | 120.0° |
C37 | C38 | H21 | H22 | 118.9° | 120.0° |
C37 | C38 | C39 | H23 | 65.4° | 180.0° |
C37 | C38 | C39 | H24 | 175.1° | 60.1° |
H1 | N | CD | H3 | 109.4° | 26.5° |
H1 | N | CD | H4 | 12.6° | 94.6° |
H1 | N | CA | H9 | 10.1° | 41.3° |
H3 | CD | CG | H5 | 88.9° | 0.8° |
H3 | CD | CG | H6 | 33.2° | 122.9° |
H4 | CD | CG | H5 | 33.2° | 120.4° |
H4 | CD | CG | H6 | 155.3° | 1.8° |
H5 | CG | CB | H7 | 43.1° | 21.4° |
H5 | CG | CB | H8 | 79.0° | 144.5° |
H6 | CG | CB | H7 | 165.2° | 100.8° |
H6 | CG | CB | H8 | 43.1° | 22.3° |
H7 | CB | CA | H9 | 32.4° | 37.3° |
H8 | CB | CA | H9 | 89.7° | 160.6° |
H10 | C29 | C30 | H11 | 2.7° | 0.0° |
H11 | C30 | C31 | H12 | 0.1° | 0.0° |
H12 | C31 | C32 | H13 | 0.9° | 0.0° |
H13 | C32 | C33 | H14 | 1.2° | 0.1° |
H16 | C35 | C36 | H18 | 45.3° | 65.1° |
H17 | C35 | C36 | H18 | 163.9° | 174.9° |
H18 | C36 | C37 | H19 | 56.4° | 60.0° |
H18 | C36 | C37 | H20 | 175.4° | 180.0° |
H18 | C36 | C41 | H27 | 57.3° | 179.9° |
H18 | C36 | C41 | H28 | 176.3° | 60.0° |
H19 | C37 | C38 | H21 | 65.0° | 60.0° |
H19 | C37 | C38 | H22 | 54.3° | 60.0° |
H20 | C37 | C38 | H21 | 53.9° | 180.0° |
H20 | C37 | C38 | H22 | 173.2° | 60.0° |
H21 | C38 | C39 | H23 | 54.9° | 60.0° |
H21 | C38 | C39 | H24 | 64.6° | 180.0° |
H22 | C38 | C39 | H23 | 174.3° | 60.0° |
H22 | C38 | C39 | H24 | 54.8° | 60.0° |
H23 | C39 | C40 | H25 | 55.6° | 59.9° |
H23 | C39 | C40 | H26 | 175.1° | 60.0° |
H24 | C39 | C40 | H25 | 63.9° | 179.9° |
H24 | C39 | C40 | H26 | 55.5° | 60.0° |
H25 | C40 | C41 | H27 | 63.5° | 180.0° |
H25 | C40 | C41 | H28 | 55.5° | 60.0° |
H26 | C40 | C41 | H27 | 55.9° | 60.0° |
H26 | C40 | C41 | H28 | 175.0° | 60.0° |