TZ2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C41 | C40 | sing | 1.53Å | 1.52Å | |
C41 | C42 | sing | 1.53Å | 1.52Å | |
C40 | C39 | sing | 1.51Å | 1.52Å | |
C42 | C38 | sing | 1.53Å | 1.51Å | |
C28 | N18 | sing | 1.46Å | 1.45Å | |
C28 | C29 | sing | 1.53Å | 1.52Å | |
N7 | C29 | sing | 1.47Å | 1.45Å | |
N7 | C30 | sing | 1.39Å | 1.35Å | |
C39 | C30 | doub | 1.39Å | 1.51Å | Aromatic |
C39 | C37 | sing | 1.38Å | 1.51Å | Aromatic |
N18 | N19 | doub | 1.12Å | 1.24Å | |
N19 | N20 | doub | 1.12Å | 1.32Å | |
C38 | C37 | sing | 1.51Å | 1.52Å | |
C30 | C31 | sing | 1.41Å | 1.48Å | Aromatic |
C37 | N8 | doub | 1.32Å | 1.35Å | Aromatic |
C31 | C32 | doub | 1.40Å | 1.40Å | Aromatic |
C31 | C33 | sing | 1.42Å | 1.49Å | Aromatic |
N8 | C33 | sing | 1.33Å | 1.36Å | Aromatic |
C32 | C36 | sing | 1.36Å | 1.40Å | Aromatic |
C33 | C34 | doub | 1.41Å | 1.41Å | Aromatic |
C36 | C35 | doub | 1.39Å | 1.40Å | Aromatic |
C34 | C35 | sing | 1.36Å | 1.40Å | Aromatic |
C28 | H3 | sing | 1.09Å | 1.10Å | |
C28 | H4 | sing | 1.09Å | 1.10Å | |
C29 | H5 | sing | 1.09Å | 1.10Å | |
C29 | H6 | sing | 1.09Å | 1.10Å | |
N7 | H7 | sing | 1.01Å | 1.00Å | |
C40 | H8 | sing | 1.09Å | 1.10Å | |
C40 | H9 | sing | 1.09Å | 1.10Å | |
C41 | H10 | sing | 1.09Å | 1.10Å | |
C41 | H11 | sing | 1.09Å | 1.10Å | |
C42 | H12 | sing | 1.09Å | 1.10Å | |
C42 | H13 | sing | 1.09Å | 1.10Å | |
C38 | H14 | sing | 1.09Å | 1.10Å | |
C38 | H15 | sing | 1.09Å | 1.10Å | |
C34 | H16 | sing | 1.08Å | 1.08Å | |
C35 | H17 | sing | 1.08Å | 1.08Å | |
C36 | H18 | sing | 1.08Å | 1.08Å | |
C32 | H19 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C40 | C41 | C42 | 115.1° | 108.3° |
C41 | C40 | C39 | 110.5° | 110.6° |
C41 | C40 | H8 | 109.2° | 109.2° |
C41 | C40 | H9 | 109.2° | 109.2° |
C40 | C41 | H10 | 108.0° | 109.7° |
C40 | C41 | H11 | 108.1° | 109.7° |
C41 | C42 | C38 | 110.0° | 108.4° |
C42 | C41 | H10 | 108.1° | 109.7° |
C42 | C41 | H11 | 108.0° | 109.7° |
C41 | C42 | H12 | 109.3° | 109.6° |
C41 | C42 | H13 | 109.4° | 109.6° |
C40 | C39 | C30 | 121.8° | 117.5° |
C40 | C39 | C37 | 120.0° | 122.8° |
C39 | C40 | H8 | 109.2° | 109.2° |
C39 | C40 | H9 | 109.2° | 109.3° |
C42 | C38 | C37 | 110.9° | 110.7° |
C38 | C42 | H12 | 109.4° | 109.7° |
C38 | C42 | H13 | 109.4° | 109.7° |
C42 | C38 | H14 | 109.1° | 109.2° |
C42 | C38 | H15 | 109.1° | 109.3° |
N18 | C28 | C29 | 106.0° | 109.5° |
C28 | N18 | N19 | 116.0° | 120.1° |
N18 | C28 | H3 | 110.3° | 109.5° |
N18 | C28 | H4 | 110.3° | 109.5° |
C28 | C29 | N7 | 109.2° | 109.5° |
C29 | C28 | H3 | 110.3° | 109.4° |
C29 | C28 | H4 | 110.3° | 109.5° |
C28 | C29 | H5 | 109.5° | 109.4° |
C28 | C29 | H6 | 109.5° | 109.5° |
C29 | N7 | C30 | 118.3° | 111.0° |
N7 | C29 | H5 | 109.6° | 109.4° |
N7 | C29 | H6 | 109.5° | 109.5° |
C29 | N7 | H7 | 107.3° | 111.0° |
N7 | C30 | C39 | 123.9° | 120.8° |
N7 | C30 | C31 | 118.3° | 120.8° |
C30 | N7 | H7 | 107.2° | 111.0° |
C30 | C39 | C37 | 118.1° | 119.7° |
C39 | C30 | C31 | 117.6° | 118.5° |
C39 | C37 | C38 | 122.5° | 122.1° |
C39 | C37 | N8 | 120.4° | 120.9° |
N18 | N19 | N20 | 122.7° | 179.9° |
C38 | C37 | N8 | 117.0° | 117.0° |
C37 | C38 | H14 | 109.1° | 109.3° |
C37 | C38 | H15 | 109.1° | 109.3° |
C30 | C31 | C32 | 122.1° | 121.7° |
C30 | C31 | C33 | 118.3° | 118.6° |
C37 | N8 | C33 | 124.6° | 122.6° |
C32 | C31 | C33 | 119.6° | 119.8° |
C31 | C32 | C36 | 119.3° | 119.6° |
C31 | C32 | H19 | 120.3° | 120.2° |
C31 | C33 | N8 | 121.1° | 119.7° |
C31 | C33 | C34 | 118.4° | 119.0° |
N8 | C33 | C34 | 120.5° | 121.3° |
C32 | C36 | C35 | 121.8° | 120.8° |
C32 | C36 | H18 | 119.1° | 119.6° |
C36 | C32 | H19 | 120.4° | 120.2° |
C33 | C34 | C35 | 120.0° | 119.8° |
C33 | C34 | H16 | 120.0° | 120.0° |
C36 | C35 | C34 | 120.8° | 121.1° |
C36 | C35 | H17 | 119.6° | 119.5° |
C35 | C36 | H18 | 119.1° | 119.6° |
C35 | C34 | H16 | 120.0° | 120.2° |
C34 | C35 | H17 | 119.6° | 119.4° |
H3 | C28 | H4 | 109.5° | 109.4° |
H5 | C29 | H6 | 109.5° | 109.4° |
H8 | C40 | H9 | 109.5° | 109.3° |
H10 | C41 | H11 | 109.5° | 109.7° |
H12 | C42 | H13 | 109.5° | 109.8° |
H14 | C38 | H15 | 109.5° | 109.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C40 | C41 | C42 | H10 | 120.8° | 119.7° |
C40 | C41 | C42 | H11 | 120.8° | 119.7° |
C41 | C40 | C39 | H8 | 120.1° | 120.2° |
C41 | C40 | C39 | H9 | 120.1° | 120.3° |
C40 | C41 | C42 | C38 | 65.8° | 70.1° |
C41 | C40 | C39 | C30 | 168.9° | 162.7° |
C41 | C40 | C39 | C37 | 16.6° | 17.6° |
C41 | C40 | H8 | H9 | 119.5° | 119.4° |
C40 | C41 | H10 | H11 | 117.5° | 120.6° |
C40 | C41 | C42 | H12 | 174.2° | 49.6° |
C40 | C41 | C42 | H13 | 54.3° | 170.2° |
C42 | C41 | C40 | C39 | 46.4° | 51.0° |
C41 | C42 | C38 | H12 | 120.0° | 119.7° |
C41 | C42 | C38 | H13 | 120.1° | 119.7° |
C41 | C42 | C38 | C37 | 49.7° | 51.6° |
C42 | C41 | C40 | H8 | 73.7° | 69.3° |
C42 | C41 | C40 | H9 | 166.6° | 171.3° |
C42 | C41 | H10 | H11 | 117.4° | 120.6° |
C41 | C42 | H12 | H13 | 119.8° | 120.5° |
C41 | C42 | C38 | H14 | 70.5° | 171.9° |
C41 | C42 | C38 | H15 | 169.9° | 68.7° |
C40 | C39 | C30 | N7 | 9.1° | 0.5° |
C40 | C39 | C30 | C37 | 174.6° | 179.7° |
C40 | C39 | C37 | C38 | 6.4° | 0.8° |
C40 | C39 | C30 | C31 | 176.7° | 179.7° |
C40 | C39 | C37 | N8 | 175.9° | 179.3° |
C39 | C40 | H8 | H9 | 119.5° | 119.5° |
C39 | C40 | C41 | H10 | 74.4° | 170.6° |
C39 | C40 | C41 | H11 | 167.2° | 68.8° |
C42 | C38 | C37 | C39 | 23.0° | 18.1° |
C42 | C38 | C37 | H14 | 120.2° | 120.3° |
C42 | C38 | C37 | H15 | 120.2° | 120.3° |
C42 | C38 | C37 | N8 | 159.2° | 162.0° |
C38 | C42 | C41 | H10 | 55.1° | 170.2° |
C38 | C42 | C41 | H11 | 173.4° | 49.6° |
C38 | C42 | H12 | H13 | 119.8° | 120.6° |
C42 | C38 | H14 | H15 | 119.3° | 119.4° |
N18 | C28 | C29 | H3 | 119.4° | 120.1° |
N18 | C28 | C29 | H4 | 119.4° | 120.0° |
N18 | C28 | C29 | N7 | 100.2° | 179.9° |
C28 | N18 | N19 | N20 | 178.5° | 7.4° |
N18 | C28 | H3 | H4 | 121.6° | 120.0° |
N18 | C28 | C29 | H5 | 139.8° | 60.0° |
N18 | C28 | C29 | H6 | 19.8° | 60.0° |
C28 | C29 | N7 | H5 | 119.9° | 120.0° |
C28 | C29 | N7 | H6 | 120.0° | 120.1° |
C28 | C29 | N7 | C30 | 87.8° | 174.7° |
C29 | C28 | N18 | N19 | 127.3° | 120.0° |
C29 | C28 | H3 | H4 | 121.6° | 120.0° |
C28 | C29 | H5 | H6 | 120.1° | 120.0° |
C28 | C29 | N7 | H7 | 33.4° | 61.3° |
C29 | N7 | C30 | H7 | 121.3° | 124.0° |
C29 | N7 | C30 | C39 | 91.8° | 95.9° |
C29 | N7 | C30 | C31 | 82.4° | 83.8° |
N7 | C29 | C28 | H3 | 19.2° | 60.0° |
N7 | C29 | C28 | H4 | 140.4° | 59.9° |
N7 | C29 | H5 | H6 | 120.1° | 120.0° |
N7 | C30 | C39 | C31 | 174.2° | 179.7° |
N7 | C30 | C39 | C37 | 176.3° | 179.8° |
N7 | C30 | C31 | C32 | 6.1° | 0.1° |
N7 | C30 | C31 | C33 | 176.0° | 179.8° |
C30 | N7 | C29 | H5 | 152.2° | 54.8° |
C30 | N7 | C29 | H6 | 32.1° | 65.2° |
C30 | C39 | C37 | C38 | 178.9° | 179.6° |
C30 | C39 | C37 | N8 | 1.2° | 0.4° |
C39 | C30 | C31 | C32 | 179.3° | 179.8° |
C39 | C30 | C31 | C33 | 1.5° | 0.5° |
C39 | C30 | N7 | H7 | 29.5° | 140.1° |
C30 | C39 | C40 | H8 | 71.0° | 77.1° |
C30 | C39 | C40 | H9 | 48.7° | 42.4° |
C39 | C37 | C38 | N8 | 177.8° | 179.9° |
C37 | C39 | C30 | C31 | 2.1° | 0.0° |
C39 | C37 | N8 | C33 | 0.5° | 0.3° |
C37 | C39 | C40 | H8 | 103.5° | 102.6° |
C37 | C39 | C40 | H9 | 136.8° | 137.9° |
C39 | C37 | C38 | H14 | 97.2° | 138.4° |
C39 | C37 | C38 | H15 | 143.2° | 102.2° |
N19 | N18 | C28 | H3 | 113.2° | 120.0° |
N19 | N18 | C28 | H4 | 7.9° | 0.1° |
C38 | C37 | N8 | C33 | 177.4° | 179.7° |
C37 | C38 | C42 | H12 | 169.7° | 68.1° |
C37 | C38 | C42 | H13 | 70.4° | 171.3° |
C37 | C38 | H14 | H15 | 119.4° | 119.4° |
C30 | C31 | C32 | C33 | 177.8° | 179.7° |
C30 | C31 | C33 | N8 | 0.2° | 0.6° |
C30 | C31 | C32 | C36 | 177.0° | 179.1° |
C30 | C31 | C33 | C34 | 178.9° | 179.7° |
C31 | C30 | N7 | H7 | 156.4° | 40.2° |
C30 | C31 | C32 | H19 | 3.0° | 0.1° |
C37 | N8 | C33 | C31 | 1.2° | 0.2° |
C37 | N8 | C33 | C34 | 179.9° | 180.0° |
N8 | C37 | C38 | H14 | 80.6° | 41.7° |
N8 | C37 | C38 | H15 | 39.0° | 77.7° |
C32 | C31 | C33 | N8 | 177.8° | 179.7° |
C31 | C32 | C36 | H19 | 180.0° | 179.2° |
C32 | C31 | C33 | C34 | 1.0° | 0.0° |
C31 | C32 | C36 | C35 | 1.5° | 0.8° |
C31 | C32 | C36 | H18 | 178.4° | 179.7° |
C31 | C33 | N8 | C34 | 178.7° | 179.7° |
C33 | C31 | C32 | C36 | 0.9° | 0.6° |
C31 | C33 | C34 | C35 | 2.2° | 0.2° |
C31 | C33 | C34 | H16 | 177.7° | 179.7° |
C33 | C31 | C32 | H19 | 179.1° | 179.7° |
N8 | C33 | C34 | C35 | 176.5° | 180.0° |
N8 | C33 | C34 | H16 | 3.5° | 0.0° |
C32 | C36 | C35 | H18 | 180.0° | 179.5° |
C32 | C36 | C35 | C34 | 0.3° | 0.6° |
C32 | C36 | C35 | H17 | 179.8° | 179.4° |
C33 | C34 | C35 | C36 | 1.7° | 0.0° |
C33 | C34 | C35 | H16 | 180.0° | 179.9° |
C33 | C34 | C35 | H17 | 178.3° | 180.0° |
C36 | C35 | C34 | H17 | 180.0° | 180.0° |
C36 | C35 | C34 | H16 | 178.3° | 180.0° |
C35 | C36 | C32 | H19 | 178.5° | 180.0° |
C34 | C35 | C36 | H18 | 179.7° | 180.0° |
H3 | C28 | C29 | H5 | 100.7° | 180.0° |
H3 | C28 | C29 | H6 | 139.2° | 60.1° |
H4 | C28 | C29 | H5 | 20.4° | 60.0° |
H4 | C28 | C29 | H6 | 99.7° | 180.0° |
H5 | C29 | N7 | H7 | 86.5° | 178.7° |
H6 | C29 | N7 | H7 | 153.4° | 58.8° |
H8 | C40 | C41 | H10 | 165.5° | 50.4° |
H8 | C40 | C41 | H11 | 47.1° | 171.0° |
H9 | C40 | C41 | H10 | 45.8° | 69.1° |
H9 | C40 | C41 | H11 | 72.6° | 51.6° |
H10 | C41 | C42 | H12 | 65.0° | 70.1° |
H10 | C41 | C42 | H13 | 175.2° | 50.5° |
H11 | C41 | C42 | H12 | 53.4° | 169.3° |
H11 | C41 | C42 | H13 | 66.5° | 70.1° |
H12 | C42 | C38 | H14 | 49.5° | 52.2° |
H12 | C42 | C38 | H15 | 70.1° | 171.6° |
H13 | C42 | C38 | H14 | 169.4° | 68.4° |
H13 | C42 | C38 | H15 | 49.8° | 51.0° |
H16 | C34 | C35 | H17 | 1.7° | 0.0° |
H17 | C35 | C36 | H18 | 0.3° | 0.0° |
H18 | C36 | C32 | H19 | 1.6° | 0.5° |