R07
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C41 | C43 | doub | 1.38Å | 1.40Å | Aromatic |
C41 | C39 | sing | 1.37Å | 1.39Å | Aromatic |
C43 | C45 | sing | 1.37Å | 1.39Å | Aromatic |
C39 | C36 | doub | 1.42Å | 1.41Å | Aromatic |
C45 | C37 | doub | 1.41Å | 1.41Å | Aromatic |
C36 | C37 | sing | 1.31Å | 1.39Å | Aromatic |
C36 | C33 | sing | 1.52Å | 1.54Å | |
C37 | C19 | sing | 1.47Å | 1.60Å | |
C33 | S32 | sing | 1.79Å | 1.81Å | |
S32 | C31 | sing | 1.77Å | 1.81Å | |
C23 | C20 | sing | 1.53Å | 1.53Å | |
C31 | C53 | doub | 1.42Å | 1.40Å | Aromatic |
C31 | C30 | sing | 1.33Å | 1.42Å | Aromatic |
C19 | C30 | sing | 1.46Å | 1.65Å | |
C19 | N09 | sing | 1.47Å | 1.35Å | |
C53 | C51 | sing | 1.37Å | 1.40Å | Aromatic |
C30 | C47 | doub | 1.41Å | 1.41Å | Aromatic |
C51 | C49 | doub | 1.38Å | 1.40Å | Aromatic |
C47 | C49 | sing | 1.37Å | 1.39Å | Aromatic |
C20 | N13 | sing | 1.46Å | 1.45Å | |
C20 | C22 | sing | 1.53Å | 1.54Å | |
N09 | C10 | sing | 1.47Å | 1.31Å | |
N09 | N06 | sing | 1.37Å | 1.52Å | |
C10 | N13 | sing | 1.47Å | 1.63Å | |
F27 | C22 | sing | 1.40Å | 1.36Å | |
N13 | C14 | sing | 1.36Å | 1.29Å | |
F29 | C22 | sing | 1.40Å | 1.36Å | |
C22 | F28 | sing | 1.40Å | 1.36Å | |
C14 | O18 | doub | 1.22Å | 1.18Å | |
C14 | C07 | sing | 1.48Å | 1.49Å | |
N06 | C07 | sing | 1.38Å | 1.40Å | |
N06 | C04 | sing | 1.34Å | 1.52Å | |
C07 | C08 | doub | 1.36Å | 1.55Å | |
C04 | C02 | doub | 1.35Å | 1.50Å | |
C08 | O15 | sing | 1.36Å | 1.41Å | |
C08 | C01 | sing | 1.47Å | 1.48Å | |
C02 | C01 | sing | 1.41Å | 1.45Å | |
C01 | O17 | doub | 1.22Å | 1.18Å | |
C02 | H1 | sing | 1.08Å | 1.08Å | |
C04 | H2 | sing | 1.08Å | 1.08Å | |
C10 | H3 | sing | 1.09Å | 1.10Å | |
C10 | H4 | sing | 1.09Å | 1.10Å | |
C19 | H5 | sing | 1.09Å | 1.10Å | |
C20 | H6 | sing | 1.09Å | 1.10Å | |
C23 | H7 | sing | 1.09Å | 1.10Å | |
C23 | H8 | sing | 1.09Å | 1.10Å | |
C23 | H9 | sing | 1.09Å | 1.10Å | |
C33 | H10 | sing | 1.09Å | 1.10Å | |
C33 | H11 | sing | 1.09Å | 1.10Å | |
C39 | H12 | sing | 1.08Å | 1.08Å | |
C41 | H13 | sing | 1.08Å | 1.08Å | |
C43 | H14 | sing | 1.08Å | 1.08Å | |
C45 | H15 | sing | 1.08Å | 1.08Å | |
C47 | H16 | sing | 1.08Å | 1.08Å | |
C49 | H17 | sing | 1.08Å | 1.08Å | |
C51 | H18 | sing | 1.08Å | 1.08Å | |
C53 | H19 | sing | 1.08Å | 1.08Å | |
O15 | H20 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C43 | C41 | C39 | 119.4° | 119.2° |
C41 | C43 | C45 | 120.3° | 118.2° |
C43 | C41 | H13 | 120.3° | 120.3° |
C41 | C43 | H14 | 119.8° | 120.9° |
C41 | C39 | C36 | 120.2° | 122.5° |
C41 | C39 | H12 | 119.9° | 118.7° |
C39 | C41 | H13 | 120.3° | 120.4° |
C43 | C45 | C37 | 121.0° | 121.5° |
C45 | C43 | H14 | 119.9° | 120.9° |
C43 | C45 | H15 | 119.5° | 119.3° |
C39 | C36 | C37 | 121.0° | 117.4° |
C39 | C36 | C33 | 122.1° | 106.9° |
C36 | C39 | H12 | 119.9° | 118.8° |
C45 | C37 | C36 | 118.2° | 121.1° |
C45 | C37 | C19 | 122.2° | 112.2° |
C37 | C45 | H15 | 119.5° | 119.3° |
C37 | C36 | C33 | 116.9° | 135.6° |
C36 | C37 | C19 | 119.6° | 126.7° |
C36 | C33 | S32 | 109.3° | 113.6° |
C36 | C33 | H10 | 109.5° | 108.7° |
C36 | C33 | H11 | 109.5° | 108.5° |
C37 | C19 | C30 | 110.6° | 130.6° |
C37 | C19 | N09 | 122.9° | 105.0° |
C37 | C19 | H5 | 101.4° | 105.0° |
C33 | S32 | C31 | 121.2° | 106.3° |
S32 | C33 | H10 | 109.5° | 108.6° |
S32 | C33 | H11 | 109.5° | 108.7° |
S32 | C31 | C53 | 119.9° | 110.6° |
S32 | C31 | C30 | 120.5° | 130.9° |
C23 | C20 | N13 | 110.9° | 109.5° |
C23 | C20 | C22 | 109.3° | 109.4° |
C23 | C20 | H6 | 109.2° | 109.5° |
C20 | C23 | H7 | 109.5° | 109.5° |
C20 | C23 | H8 | 109.5° | 109.4° |
C20 | C23 | H9 | 109.5° | 109.5° |
C53 | C31 | C30 | 119.6° | 118.4° |
C31 | C53 | C51 | 122.1° | 122.3° |
C31 | C53 | H19 | 119.0° | 118.8° |
C31 | C30 | C19 | 119.8° | 129.2° |
C31 | C30 | C47 | 117.4° | 119.4° |
C30 | C19 | N09 | 113.6° | 105.0° |
C19 | C30 | C47 | 122.7° | 111.4° |
C30 | C19 | H5 | 101.1° | 105.1° |
C19 | N09 | C10 | 111.9° | 111.0° |
C19 | N09 | N06 | 104.8° | 111.0° |
N09 | C19 | H5 | 103.6° | 103.2° |
C53 | C51 | C49 | 118.6° | 118.9° |
C53 | C51 | H18 | 120.7° | 120.5° |
C51 | C53 | H19 | 118.9° | 118.9° |
C30 | C47 | C49 | 122.4° | 122.2° |
C30 | C47 | H16 | 118.8° | 119.0° |
C51 | C49 | C47 | 119.9° | 118.7° |
C51 | C49 | H17 | 120.1° | 120.7° |
C49 | C51 | H18 | 120.7° | 120.6° |
C49 | C47 | H16 | 118.8° | 118.9° |
C47 | C49 | H17 | 120.1° | 120.7° |
N13 | C20 | C22 | 108.3° | 109.5° |
C20 | N13 | C10 | 122.2° | 121.3° |
C20 | N13 | C14 | 122.2° | 121.3° |
N13 | C20 | H6 | 110.2° | 109.5° |
C20 | C22 | F27 | 109.6° | 109.5° |
C20 | C22 | F29 | 110.5° | 109.5° |
C20 | C22 | F28 | 111.2° | 109.4° |
C22 | C20 | H6 | 109.0° | 109.4° |
C10 | N09 | N06 | 113.3° | 110.3° |
N09 | C10 | N13 | 115.4° | 108.7° |
N09 | C10 | H3 | 108.0° | 109.6° |
N09 | C10 | H4 | 107.9° | 109.8° |
N09 | N06 | C07 | 112.7° | 118.3° |
N09 | N06 | C04 | 127.4° | 120.2° |
C10 | N13 | C14 | 115.5° | 117.4° |
N13 | C10 | H3 | 108.0° | 109.6° |
N13 | C10 | H4 | 108.0° | 109.6° |
F27 | C22 | F29 | 108.6° | 109.5° |
F27 | C22 | F28 | 107.8° | 109.5° |
N13 | C14 | O18 | 119.9° | 121.5° |
N13 | C14 | C07 | 119.4° | 116.9° |
F29 | C22 | F28 | 109.1° | 109.5° |
O18 | C14 | C07 | 120.3° | 121.6° |
C14 | C07 | N06 | 123.3° | 118.6° |
C14 | C07 | C08 | 115.3° | 120.7° |
C07 | N06 | C04 | 119.7° | 121.5° |
N06 | C07 | C08 | 121.2° | 120.7° |
N06 | C04 | C02 | 119.5° | 121.9° |
N06 | C04 | H2 | 120.2° | 119.0° |
C07 | C08 | O15 | 118.5° | 120.9° |
C07 | C08 | C01 | 119.2° | 118.3° |
C04 | C02 | C01 | 120.9° | 119.7° |
C04 | C02 | H1 | 119.6° | 120.2° |
C02 | C04 | H2 | 120.3° | 119.1° |
O15 | C08 | C01 | 122.2° | 120.9° |
C08 | O15 | H20 | 109.5° | 114.0° |
C08 | C01 | C02 | 119.4° | 118.0° |
C08 | C01 | O17 | 121.4° | 121.0° |
C02 | C01 | O17 | 119.2° | 121.0° |
C01 | C02 | H1 | 119.6° | 120.1° |
H3 | C10 | H4 | 109.5° | 109.6° |
H7 | C23 | H8 | 109.5° | 109.5° |
H7 | C23 | H9 | 109.4° | 109.5° |
H8 | C23 | H9 | 109.5° | 109.4° |
H10 | C33 | H11 | 109.5° | 108.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C43 | C41 | C39 | H13 | 180.0° | 179.9° |
C41 | C43 | C45 | H14 | 180.0° | 179.9° |
C43 | C41 | C39 | C36 | 0.5° | 0.1° |
C41 | C43 | C45 | C37 | 0.5° | 0.1° |
C43 | C41 | C39 | H12 | 179.4° | 179.9° |
C41 | C43 | C45 | H15 | 179.5° | 179.9° |
C39 | C41 | C43 | C45 | 0.3° | 1.7° |
C41 | C39 | C36 | H12 | 180.0° | 180.0° |
C41 | C39 | C36 | C37 | 0.0° | 3.8° |
C41 | C39 | C36 | C33 | 179.9° | 175.1° |
C39 | C41 | C43 | H14 | 179.7° | 178.3° |
C43 | C45 | C37 | H15 | 180.0° | 179.9° |
C43 | C45 | C37 | C36 | 1.0° | 4.0° |
C43 | C45 | C37 | C19 | 179.0° | 174.6° |
C45 | C43 | C41 | H13 | 179.7° | 178.3° |
C39 | C36 | C37 | C45 | 0.7° | 5.6° |
C39 | C36 | C37 | C33 | 179.9° | 178.4° |
C39 | C36 | C37 | C19 | 178.8° | 172.8° |
C39 | C36 | C33 | S32 | 110.2° | 132.1° |
C39 | C36 | C33 | H10 | 9.8° | 106.8° |
C39 | C36 | C33 | H11 | 129.9° | 11.2° |
C36 | C39 | C41 | H13 | 179.4° | 180.0° |
C45 | C37 | C36 | C19 | 178.1° | 178.4° |
C45 | C37 | C36 | C33 | 179.1° | 172.8° |
C45 | C37 | C19 | C30 | 92.8° | 171.5° |
C45 | C37 | C19 | N09 | 128.4° | 45.7° |
C45 | C37 | C19 | H5 | 13.7° | 62.7° |
C37 | C45 | C43 | H14 | 179.5° | 179.9° |
C37 | C36 | C33 | S32 | 69.7° | 49.3° |
C36 | C37 | C19 | C30 | 85.1° | 7.0° |
C36 | C37 | C19 | N09 | 53.6° | 132.8° |
C36 | C37 | C19 | H5 | 168.3° | 118.8° |
C37 | C36 | C33 | H10 | 170.3° | 71.7° |
C37 | C36 | C33 | H11 | 50.3° | 170.3° |
C37 | C36 | C39 | H12 | 180.0° | 176.3° |
C36 | C37 | C45 | H15 | 179.0° | 176.1° |
C33 | C36 | C37 | C19 | 1.1° | 8.8° |
C36 | C33 | S32 | H10 | 120.0° | 121.1° |
C36 | C33 | S32 | H11 | 119.9° | 120.9° |
C36 | C33 | S32 | C31 | 50.4° | 59.6° |
C36 | C33 | H10 | H11 | 120.0° | 117.9° |
C33 | C36 | C39 | H12 | 0.1° | 4.9° |
C37 | C19 | C30 | C31 | 66.4° | 6.9° |
C37 | C19 | C30 | N09 | 142.9° | 125.8° |
C37 | C19 | C30 | H5 | 106.8° | 125.8° |
C37 | C19 | N09 | H5 | 113.6° | 109.8° |
C37 | C19 | C30 | C47 | 116.0° | 172.8° |
C37 | C19 | N09 | C10 | 61.8° | 44.4° |
C37 | C19 | N09 | N06 | 175.0° | 167.4° |
C19 | C37 | C45 | H15 | 1.0° | 5.3° |
C33 | S32 | C31 | C53 | 173.3° | 140.8° |
C33 | S32 | C31 | C30 | 6.6° | 41.4° |
S32 | C33 | H10 | H11 | 120.1° | 118.0° |
S32 | C31 | C53 | C30 | 179.9° | 178.1° |
S32 | C31 | C30 | C19 | 2.1° | 6.2° |
S32 | C31 | C53 | C51 | 179.7° | 175.4° |
S32 | C31 | C30 | C47 | 179.8° | 174.1° |
C31 | S32 | C33 | H10 | 170.4° | 61.5° |
C31 | S32 | C33 | H11 | 69.5° | 179.5° |
S32 | C31 | C53 | H19 | 0.3° | 4.6° |
C23 | C20 | N13 | C22 | 119.9° | 120.0° |
C23 | C20 | N13 | H6 | 121.0° | 120.0° |
C23 | C20 | C22 | H6 | 119.2° | 120.0° |
C23 | C20 | N13 | C10 | 42.9° | 119.0° |
C23 | C20 | C22 | F27 | 63.0° | 172.8° |
C23 | C20 | N13 | C14 | 136.7° | 61.1° |
C23 | C20 | C22 | F29 | 56.7° | 67.2° |
C23 | C20 | C22 | F28 | 177.9° | 52.8° |
C20 | C23 | H7 | H8 | 120.0° | 120.0° |
C20 | C23 | H7 | H9 | 120.0° | 120.1° |
C20 | C23 | H8 | H9 | 120.0° | 120.0° |
C53 | C31 | C30 | C19 | 178.1° | 176.1° |
C31 | C53 | C51 | H19 | 180.0° | 180.0° |
C53 | C31 | C30 | C47 | 0.3° | 3.5° |
C31 | C53 | C51 | C49 | 0.1° | 0.3° |
C31 | C53 | C51 | H18 | 179.9° | 179.8° |
C31 | C30 | C19 | C47 | 177.6° | 179.7° |
C31 | C30 | C19 | N09 | 76.5° | 118.9° |
C30 | C31 | C53 | C51 | 0.4° | 2.7° |
C31 | C30 | C47 | C49 | 0.1° | 2.1° |
C31 | C30 | C19 | H5 | 173.2° | 132.7° |
C31 | C30 | C47 | H16 | 179.9° | 177.9° |
C30 | C31 | C53 | H19 | 179.6° | 177.3° |
C30 | C19 | N09 | H5 | 108.7° | 109.8° |
C19 | C30 | C47 | C49 | 177.6° | 177.6° |
C30 | C19 | N09 | C10 | 160.5° | 175.2° |
C30 | C19 | N09 | N06 | 37.4° | 52.2° |
C19 | C30 | C47 | H16 | 2.4° | 2.4° |
N09 | C19 | C30 | C47 | 101.1° | 61.5° |
C19 | N09 | C10 | N06 | 118.2° | 123.4° |
C19 | N09 | C10 | N13 | 65.6° | 61.3° |
C19 | N09 | N06 | C07 | 80.0° | 81.0° |
C19 | N09 | N06 | C04 | 95.2° | 98.5° |
C19 | N09 | C10 | H3 | 173.5° | 179.0° |
C19 | N09 | C10 | H4 | 55.3° | 58.6° |
C53 | C51 | C49 | H18 | 180.0° | 179.9° |
C53 | C51 | C49 | C47 | 0.3° | 1.2° |
C53 | C51 | C49 | H17 | 179.7° | 178.7° |
C30 | C47 | C49 | C51 | 0.4° | 0.3° |
C30 | C47 | C49 | H16 | 180.0° | 180.0° |
C47 | C30 | C19 | H5 | 9.2° | 47.0° |
C30 | C47 | C49 | H17 | 179.6° | 179.6° |
C51 | C49 | C47 | H17 | 180.0° | 179.9° |
C51 | C49 | C47 | H16 | 179.6° | 179.6° |
C49 | C51 | C53 | H19 | 179.9° | 179.7° |
C47 | C49 | C51 | H18 | 179.7° | 178.7° |
N13 | C20 | C22 | H6 | 119.9° | 120.0° |
C20 | N13 | C10 | N09 | 149.6° | 138.4° |
C20 | N13 | C10 | C14 | 179.7° | 179.9° |
N13 | C20 | C22 | F27 | 176.1° | 52.8° |
N13 | C20 | C22 | F29 | 64.2° | 172.8° |
N13 | C20 | C22 | F28 | 57.0° | 67.2° |
C20 | N13 | C14 | O18 | 4.2° | 1.6° |
C20 | N13 | C14 | C07 | 176.1° | 178.5° |
C20 | N13 | C10 | H3 | 89.6° | 101.9° |
C20 | N13 | C10 | H4 | 28.7° | 18.5° |
N13 | C20 | C23 | H7 | 180.0° | 60.0° |
N13 | C20 | C23 | H8 | 60.0° | 60.0° |
N13 | C20 | C23 | H9 | 60.0° | 180.0° |
C22 | C20 | N13 | C10 | 77.0° | 121.0° |
C20 | C22 | F27 | F29 | 120.8° | 120.0° |
C20 | C22 | F27 | F28 | 121.1° | 120.0° |
C22 | C20 | N13 | C14 | 103.4° | 58.9° |
C20 | C22 | F29 | F28 | 122.5° | 120.0° |
C22 | C20 | C23 | H7 | 60.7° | 60.0° |
C22 | C20 | C23 | H8 | 59.3° | 179.9° |
C22 | C20 | C23 | H9 | 179.3° | 60.0° |
N09 | C10 | N13 | H3 | 120.9° | 119.7° |
N09 | C10 | N13 | H4 | 120.8° | 120.0° |
N09 | C10 | N13 | C14 | 30.1° | 41.5° |
C10 | N09 | N06 | C07 | 42.3° | 42.4° |
C10 | N09 | N06 | C04 | 142.5° | 138.1° |
N09 | C10 | H3 | H4 | 117.3° | 120.5° |
C10 | N09 | C19 | H5 | 51.8° | 65.4° |
N06 | N09 | C10 | N13 | 52.6° | 62.1° |
N09 | N06 | C07 | C14 | 8.5° | 0.8° |
N09 | N06 | C07 | C04 | 175.6° | 179.5° |
N09 | N06 | C07 | C08 | 177.8° | 179.2° |
N09 | N06 | C04 | C02 | 175.8° | 179.2° |
N09 | N06 | C04 | H2 | 4.1° | 0.8° |
N06 | N09 | C10 | H3 | 68.2° | 57.6° |
N06 | N09 | C10 | H4 | 173.5° | 178.0° |
N06 | N09 | C19 | H5 | 71.4° | 57.6° |
C10 | N13 | C14 | O18 | 176.1° | 178.5° |
C10 | N13 | C14 | C07 | 4.2° | 1.5° |
N13 | C10 | H3 | H4 | 117.3° | 120.3° |
C10 | N13 | C20 | H6 | 163.9° | 1.0° |
F27 | C22 | F29 | F28 | 117.3° | 120.0° |
F27 | C22 | C20 | H6 | 56.3° | 67.3° |
N13 | C14 | O18 | C07 | 171.8° | 180.0° |
N13 | C14 | C07 | N06 | 13.5° | 21.2° |
N13 | C14 | C07 | C08 | 160.4° | 158.8° |
C14 | N13 | C10 | H3 | 90.8° | 78.2° |
C14 | N13 | C10 | H4 | 150.9° | 161.5° |
C14 | N13 | C20 | H6 | 15.8° | 178.9° |
F29 | C22 | C20 | H6 | 175.9° | 52.7° |
F28 | C22 | C20 | H6 | 62.8° | 172.7° |
O18 | C14 | C07 | N06 | 174.6° | 158.8° |
O18 | C14 | C07 | C08 | 11.4° | 21.2° |
C14 | C07 | N06 | C08 | 173.6° | 179.9° |
C14 | C07 | N06 | C04 | 175.8° | 179.7° |
C14 | C07 | C08 | O15 | 4.3° | 0.3° |
C14 | C07 | C08 | C01 | 176.2° | 179.8° |
C07 | N06 | C04 | C02 | 0.9° | 0.2° |
N06 | C07 | C08 | O15 | 178.4° | 179.8° |
N06 | C07 | C08 | C01 | 2.1° | 0.2° |
C07 | N06 | C04 | H2 | 179.0° | 179.7° |
C04 | N06 | C07 | C08 | 2.2° | 0.3° |
N06 | C04 | C02 | H2 | 180.0° | 179.9° |
N06 | C04 | C02 | C01 | 0.5° | 0.1° |
N06 | C04 | C02 | H1 | 179.4° | 180.0° |
C07 | C08 | O15 | C01 | 179.4° | 180.0° |
C07 | C08 | C01 | C02 | 0.6° | 0.1° |
C07 | C08 | C01 | O17 | 179.1° | 179.7° |
C07 | C08 | O15 | H20 | 0.6° | 180.0° |
C04 | C02 | C01 | C08 | 0.6° | 0.1° |
C04 | C02 | C01 | H1 | 180.0° | 179.9° |
C04 | C02 | C01 | O17 | 179.6° | 179.7° |
O15 | C08 | C01 | C02 | 179.9° | 179.9° |
O15 | C08 | C01 | O17 | 0.3° | 0.3° |
C08 | C01 | C02 | O17 | 179.8° | 179.6° |
C08 | C01 | C02 | H1 | 179.3° | 180.0° |
C01 | C08 | O15 | H20 | 178.8° | 0.0° |
C01 | C02 | C04 | H2 | 179.5° | 179.8° |
O17 | C01 | C02 | H1 | 0.4° | 0.4° |
H1 | C02 | C04 | H2 | 0.6° | 0.1° |
H6 | C20 | C23 | H7 | 58.4° | 180.0° |
H6 | C20 | C23 | H8 | 178.5° | 60.0° |
H6 | C20 | C23 | H9 | 61.6° | 59.9° |
H7 | C23 | H8 | H9 | 120.0° | 120.0° |
H12 | C39 | C41 | H13 | 0.6° | 0.0° |
H13 | C41 | C43 | H14 | 0.3° | 1.8° |
H14 | C43 | C45 | H15 | 0.5° | 0.0° |
H16 | C47 | C49 | H17 | 0.4° | 0.4° |
H17 | C49 | C51 | H18 | 0.3° | 1.3° |
H18 | C51 | C53 | H19 | 0.1° | 0.2° |