7R2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C05 | doub | 1.34Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | S01 | sing | 1.71Å | 1.73Å | Aromatic |
| C03 | C02 | doub | 1.36Å | 1.39Å | Aromatic |
| C02 | S01 | sing | 1.76Å | 1.72Å | Aromatic |
| C02 | C06 | sing | 1.47Å | 1.49Å | |
| N08 | C06 | doub | 1.31Å | 1.33Å | |
| C06 | N07 | sing | 1.38Å | 1.34Å | |
| N07 | C21 | sing | 1.40Å | 1.36Å | |
| C26 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | N30 | sing | 1.40Å | 1.41Å | |
| C23 | C27 | sing | 1.51Å | 1.51Å | |
| C31 | N30 | sing | 1.47Å | 1.45Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| N30 | C29 | sing | 1.46Å | 1.46Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C35 | C36 | sing | 1.53Å | 1.52Å | |
| C35 | N33 | sing | 1.47Å | 1.48Å | |
| C32 | N33 | sing | 1.47Å | 1.47Å | |
| N33 | C34 | sing | 1.47Å | 1.48Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C25 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C27 | H7 | sing | 1.09Å | 1.10Å | |
| C27 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C29 | H11 | sing | 1.09Å | 1.10Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C31 | H13 | sing | 1.09Å | 1.10Å | |
| C31 | H14 | sing | 1.09Å | 1.10Å | |
| C32 | H15 | sing | 1.09Å | 1.10Å | |
| C32 | H16 | sing | 1.09Å | 1.10Å | |
| C34 | H17 | sing | 1.09Å | 1.10Å | |
| C34 | H18 | sing | 1.09Å | 1.10Å | |
| C34 | H19 | sing | 1.09Å | 1.10Å | |
| C35 | H20 | sing | 1.09Å | 1.10Å | |
| C35 | H21 | sing | 1.09Å | 1.10Å | |
| C36 | H22 | sing | 1.09Å | 1.10Å | |
| C36 | H23 | sing | 1.09Å | 1.10Å | |
| C36 | H24 | sing | 1.09Å | 1.10Å | |
| N07 | H25 | sing | 0.97Å | 1.00Å | |
| N08 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | C03 | 116.0° | 115.0° |
| C04 | C05 | S01 | 106.9° | 110.9° |
| C05 | C04 | H2 | 122.0° | 122.5° |
| C04 | C05 | H3 | 126.6° | 124.6° |
| C04 | C03 | C02 | 112.7° | 113.3° |
| C04 | C03 | H1 | 123.7° | 123.3° |
| C03 | C04 | H2 | 122.0° | 122.5° |
| C05 | S01 | C02 | 95.2° | 91.6° |
| S01 | C05 | H3 | 126.5° | 124.5° |
| C03 | C02 | S01 | 109.2° | 109.1° |
| C03 | C02 | C06 | 134.9° | 125.5° |
| C02 | C03 | H1 | 123.7° | 123.3° |
| S01 | C02 | C06 | 115.8° | 125.5° |
| C02 | C06 | N08 | 119.2° | 120.0° |
| C02 | C06 | N07 | 121.1° | 120.0° |
| N08 | C06 | N07 | 119.7° | 120.0° |
| C06 | N08 | H26 | 112.0° | 120.0° |
| C06 | N07 | C21 | 124.3° | 120.0° |
| C06 | N07 | H25 | 117.9° | 119.9° |
| N07 | C21 | C26 | 119.6° | 120.2° |
| N07 | C21 | C22 | 121.1° | 120.1° |
| C21 | N07 | H25 | 117.8° | 120.0° |
| C21 | C26 | C25 | 120.2° | 119.9° |
| C26 | C21 | C22 | 119.3° | 119.7° |
| C21 | C26 | H6 | 119.9° | 120.0° |
| C26 | C25 | C24 | 120.1° | 120.6° |
| C26 | C25 | H5 | 119.9° | 119.7° |
| C25 | C26 | H6 | 119.9° | 120.1° |
| C21 | C22 | C23 | 120.2° | 120.5° |
| C21 | C22 | H4 | 119.9° | 119.8° |
| C25 | C24 | C23 | 119.6° | 119.4° |
| C25 | C24 | N30 | 119.9° | 117.7° |
| C24 | C25 | H5 | 120.0° | 119.7° |
| C22 | C23 | C24 | 120.5° | 119.9° |
| C22 | C23 | C27 | 120.5° | 118.1° |
| C23 | C22 | H4 | 119.9° | 119.8° |
| C23 | C24 | N30 | 120.4° | 122.9° |
| C24 | C23 | C27 | 119.0° | 122.0° |
| C24 | N30 | C31 | 118.2° | 111.0° |
| C24 | N30 | C29 | 123.7° | 113.1° |
| C23 | C27 | C28 | 108.5° | 109.7° |
| C23 | C27 | H7 | 109.7° | 109.4° |
| C23 | C27 | H8 | 109.7° | 109.4° |
| N30 | C31 | C32 | 103.2° | 109.5° |
| C31 | N30 | C29 | 118.1° | 111.0° |
| N30 | C31 | H13 | 111.0° | 109.5° |
| N30 | C31 | H14 | 111.0° | 109.4° |
| C31 | C32 | N33 | 112.1° | 109.5° |
| C32 | C31 | H13 | 111.0° | 109.5° |
| C32 | C31 | H14 | 111.0° | 109.5° |
| C31 | C32 | H15 | 108.8° | 109.4° |
| C31 | C32 | H16 | 108.8° | 109.5° |
| N30 | C29 | C28 | 109.0° | 108.7° |
| N30 | C29 | H11 | 109.6° | 109.6° |
| N30 | C29 | H12 | 109.6° | 109.8° |
| C27 | C28 | C29 | 111.9° | 107.9° |
| C28 | C27 | H7 | 109.7° | 109.5° |
| C28 | C27 | H8 | 109.7° | 109.4° |
| C27 | C28 | H9 | 108.9° | 109.8° |
| C27 | C28 | H10 | 108.9° | 109.8° |
| C29 | C28 | H9 | 108.9° | 109.7° |
| C29 | C28 | H10 | 108.8° | 109.7° |
| C28 | C29 | H11 | 109.6° | 109.6° |
| C28 | C29 | H12 | 109.6° | 109.6° |
| C36 | C35 | N33 | 112.5° | 109.5° |
| C36 | C35 | H20 | 108.7° | 109.5° |
| C36 | C35 | H21 | 108.7° | 109.5° |
| C35 | C36 | H22 | 109.5° | 109.5° |
| C35 | C36 | H23 | 109.5° | 109.4° |
| C35 | C36 | H24 | 109.5° | 109.5° |
| C35 | N33 | C32 | 110.3° | 111.0° |
| C35 | N33 | C34 | 111.7° | 111.0° |
| N33 | C35 | H20 | 108.7° | 109.4° |
| N33 | C35 | H21 | 108.7° | 109.5° |
| C32 | N33 | C34 | 109.5° | 111.0° |
| N33 | C32 | H15 | 108.8° | 109.5° |
| N33 | C32 | H16 | 108.8° | 109.5° |
| N33 | C34 | H17 | 109.5° | 109.5° |
| N33 | C34 | H18 | 109.4° | 109.5° |
| N33 | C34 | H19 | 109.5° | 109.5° |
| H7 | C27 | H8 | 109.5° | 109.4° |
| H9 | C28 | H10 | 109.5° | 109.8° |
| H11 | C29 | H12 | 109.5° | 109.6° |
| H13 | C31 | H14 | 109.5° | 109.4° |
| H15 | C32 | H16 | 109.5° | 109.5° |
| H17 | C34 | H18 | 109.5° | 109.5° |
| H17 | C34 | H19 | 109.4° | 109.5° |
| H18 | C34 | H19 | 109.5° | 109.4° |
| H20 | C35 | H21 | 109.4° | 109.5° |
| H22 | C36 | H23 | 109.4° | 109.5° |
| H22 | C36 | H24 | 109.5° | 109.5° |
| H23 | C36 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C03 | H2 | 180.0° | 180.0° |
| C04 | C05 | S01 | H3 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C04 | C05 | S01 | C02 | 0.1° | 0.0° |
| C05 | C04 | C03 | H1 | 179.6° | 180.0° |
| C03 | C04 | C05 | S01 | 0.3° | 0.0° |
| C04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C04 | C03 | C02 | S01 | 0.2° | 0.0° |
| C04 | C03 | C02 | C06 | 179.3° | 179.7° |
| C03 | C04 | C05 | H3 | 179.7° | 180.0° |
| C05 | S01 | C02 | C03 | 0.1° | 0.0° |
| C05 | S01 | C02 | C06 | 179.3° | 179.7° |
| S01 | C05 | C04 | H2 | 179.7° | 180.0° |
| C03 | C02 | S01 | C06 | 179.2° | 179.7° |
| C03 | C02 | C06 | N08 | 157.9° | 0.3° |
| C03 | C02 | C06 | N07 | 21.6° | 179.7° |
| C02 | C03 | C04 | H2 | 179.6° | 180.0° |
| S01 | C02 | C06 | N08 | 23.1° | 179.9° |
| S01 | C02 | C06 | N07 | 157.4° | 0.0° |
| S01 | C02 | C03 | H1 | 179.8° | 180.0° |
| C02 | S01 | C05 | H3 | 179.9° | 180.0° |
| C02 | C06 | N08 | N07 | 179.5° | 180.0° |
| C02 | C06 | N07 | C21 | 33.7° | 173.9° |
| C06 | C02 | C03 | H1 | 0.7° | 0.3° |
| C02 | C06 | N07 | H25 | 146.4° | 6.0° |
| C02 | C06 | N08 | H26 | 179.5° | 173.4° |
| N08 | C06 | N07 | C21 | 146.8° | 6.1° |
| N08 | C06 | N07 | H25 | 33.2° | 174.0° |
| C06 | N07 | C21 | H25 | 180.0° | 179.9° |
| C06 | N07 | C21 | C26 | 147.7° | 39.6° |
| C06 | N07 | C21 | C22 | 34.6° | 140.6° |
| N07 | C06 | N08 | H26 | 0.0° | 6.5° |
| N07 | C21 | C26 | C22 | 177.8° | 179.8° |
| N07 | C21 | C26 | C25 | 179.3° | 179.6° |
| N07 | C21 | C22 | C23 | 179.8° | 179.6° |
| N07 | C21 | C22 | H4 | 0.2° | 0.4° |
| N07 | C21 | C26 | H6 | 0.7° | 0.4° |
| C21 | C26 | C25 | H6 | 180.0° | 180.0° |
| C21 | C26 | C25 | C24 | 0.2° | 0.1° |
| C26 | C21 | C22 | C23 | 2.1° | 0.1° |
| C26 | C21 | C22 | H4 | 178.0° | 179.9° |
| C21 | C26 | C25 | H5 | 179.8° | 179.9° |
| C26 | C21 | N07 | H25 | 32.3° | 140.3° |
| C25 | C26 | C21 | C22 | 1.5° | 0.1° |
| C26 | C25 | C24 | H5 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.5° | 0.2° |
| C26 | C25 | C24 | N30 | 179.2° | 179.5° |
| C21 | C22 | C23 | H4 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.4° | 0.0° |
| C21 | C22 | C23 | C27 | 179.1° | 179.7° |
| C22 | C21 | C26 | H6 | 178.5° | 179.9° |
| C22 | C21 | N07 | H25 | 145.4° | 39.5° |
| C25 | C24 | C23 | C22 | 0.1° | 0.2° |
| C25 | C24 | C23 | N30 | 178.7° | 179.7° |
| C25 | C24 | C23 | C27 | 179.7° | 179.5° |
| C25 | C24 | N30 | C31 | 11.8° | 34.6° |
| C25 | C24 | N30 | C29 | 171.3° | 160.1° |
| C24 | C25 | C26 | H6 | 179.7° | 179.9° |
| C22 | C23 | C24 | C27 | 179.5° | 179.7° |
| C22 | C23 | C24 | N30 | 178.6° | 179.5° |
| C22 | C23 | C27 | C28 | 147.8° | 164.5° |
| C22 | C23 | C27 | H7 | 92.4° | 75.4° |
| C22 | C23 | C27 | H8 | 28.0° | 44.5° |
| C23 | C24 | N30 | C31 | 166.9° | 145.7° |
| C23 | C24 | N30 | C29 | 10.0° | 20.1° |
| C24 | C23 | C27 | C28 | 32.7° | 15.8° |
| C24 | C23 | C22 | H4 | 178.6° | 180.0° |
| C23 | C24 | C25 | H5 | 179.5° | 179.8° |
| C24 | C23 | C27 | H7 | 87.2° | 104.3° |
| C24 | C23 | C27 | H8 | 152.5° | 135.8° |
| N30 | C24 | C23 | C27 | 0.9° | 0.8° |
| C24 | N30 | C31 | C29 | 177.1° | 126.7° |
| C24 | N30 | C31 | C32 | 131.8° | 173.4° |
| C24 | N30 | C29 | C28 | 16.6° | 53.3° |
| N30 | C24 | C25 | H5 | 0.8° | 0.5° |
| C24 | N30 | C29 | H11 | 136.5° | 66.4° |
| C24 | N30 | C29 | H12 | 103.3° | 173.2° |
| C24 | N30 | C31 | H13 | 109.2° | 66.5° |
| C24 | N30 | C31 | H14 | 12.8° | 53.4° |
| C23 | C27 | C28 | H7 | 119.8° | 120.1° |
| C23 | C27 | C28 | H8 | 119.9° | 120.0° |
| C23 | C27 | C28 | C29 | 59.4° | 47.4° |
| C27 | C23 | C22 | H4 | 0.9° | 0.3° |
| C23 | C27 | H7 | H8 | 120.5° | 119.8° |
| C23 | C27 | C28 | H9 | 179.8° | 167.0° |
| C23 | C27 | C28 | H10 | 60.9° | 72.2° |
| N30 | C31 | C32 | H13 | 119.0° | 120.0° |
| N30 | C31 | C32 | H14 | 119.0° | 120.0° |
| C31 | N30 | C29 | C28 | 166.5° | 178.9° |
| N30 | C31 | C32 | N33 | 141.9° | 174.5° |
| C31 | N30 | C29 | H11 | 46.6° | 59.2° |
| C31 | N30 | C29 | H12 | 73.5° | 61.2° |
| N30 | C31 | H13 | H14 | 122.9° | 119.9° |
| N30 | C31 | C32 | H15 | 21.6° | 65.5° |
| N30 | C31 | C32 | H16 | 97.7° | 54.5° |
| C32 | C31 | N30 | C29 | 45.2° | 59.8° |
| C31 | C32 | N33 | C35 | 40.9° | 170.0° |
| C31 | C32 | N33 | H15 | 120.4° | 119.9° |
| C31 | C32 | N33 | H16 | 120.4° | 120.0° |
| C31 | C32 | N33 | C34 | 164.1° | 66.0° |
| C32 | C31 | H13 | H14 | 122.9° | 120.0° |
| C31 | C32 | H15 | H16 | 118.8° | 120.0° |
| N30 | C29 | C28 | C27 | 51.2° | 68.3° |
| N30 | C29 | C28 | H11 | 119.9° | 119.7° |
| N30 | C29 | C28 | H12 | 119.9° | 120.0° |
| N30 | C29 | C28 | H9 | 171.5° | 172.1° |
| N30 | C29 | C28 | H10 | 69.2° | 51.3° |
| N30 | C29 | H11 | H12 | 120.2° | 120.5° |
| C29 | N30 | C31 | H13 | 73.8° | 60.2° |
| C29 | N30 | C31 | H14 | 164.2° | 179.8° |
| C27 | C28 | C29 | H9 | 120.3° | 119.6° |
| C27 | C28 | C29 | H10 | 120.3° | 119.7° |
| C28 | C27 | H7 | H8 | 120.4° | 119.9° |
| C27 | C28 | H9 | H10 | 118.9° | 120.9° |
| C27 | C28 | C29 | H11 | 171.1° | 51.4° |
| C27 | C28 | C29 | H12 | 68.7° | 171.7° |
| C29 | C28 | C27 | H7 | 60.4° | 72.7° |
| C29 | C28 | C27 | H8 | 179.3° | 167.4° |
| C29 | C28 | H9 | H10 | 118.9° | 120.7° |
| C28 | C29 | H11 | H12 | 120.2° | 120.3° |
| C36 | C35 | N33 | H20 | 120.5° | 120.0° |
| C36 | C35 | N33 | H21 | 120.5° | 120.0° |
| C36 | C35 | N33 | C32 | 74.8° | 170.0° |
| C36 | C35 | N33 | C34 | 47.2° | 66.1° |
| C36 | C35 | H20 | H21 | 118.6° | 120.1° |
| C35 | C36 | H22 | H23 | 120.0° | 120.0° |
| C35 | C36 | H22 | H24 | 120.0° | 120.1° |
| C35 | C36 | H23 | H24 | 120.0° | 120.0° |
| C35 | N33 | C32 | C34 | 123.3° | 124.0° |
| C35 | N33 | C32 | H15 | 161.3° | 70.0° |
| C35 | N33 | C32 | H16 | 79.5° | 50.0° |
| C35 | N33 | C34 | H17 | 180.0° | 63.9° |
| C35 | N33 | C34 | H18 | 60.0° | 56.1° |
| C35 | N33 | C34 | H19 | 60.0° | 176.0° |
| N33 | C35 | H20 | H21 | 118.6° | 120.0° |
| N33 | C35 | C36 | H22 | 180.0° | 60.0° |
| N33 | C35 | C36 | H23 | 60.0° | 180.0° |
| N33 | C35 | C36 | H24 | 60.0° | 60.0° |
| N33 | C32 | C31 | H13 | 99.1° | 65.5° |
| N33 | C32 | C31 | H14 | 22.9° | 54.5° |
| N33 | C32 | H15 | H16 | 118.8° | 120.0° |
| C32 | N33 | C34 | H17 | 57.6° | 60.0° |
| C32 | N33 | C34 | H18 | 62.4° | 180.0° |
| C32 | N33 | C34 | H19 | 177.6° | 60.0° |
| C32 | N33 | C35 | H20 | 164.8° | 50.0° |
| C32 | N33 | C35 | H21 | 45.7° | 70.0° |
| C34 | N33 | C32 | H15 | 75.5° | 53.9° |
| C34 | N33 | C32 | H16 | 43.7° | 174.0° |
| N33 | C34 | H17 | H18 | 120.0° | 120.0° |
| N33 | C34 | H17 | H19 | 120.0° | 120.1° |
| N33 | C34 | H18 | H19 | 120.0° | 120.0° |
| C34 | N33 | C35 | H20 | 73.3° | 173.9° |
| C34 | N33 | C35 | H21 | 167.7° | 54.0° |
| H1 | C03 | C04 | H2 | 0.4° | 0.0° |
| H2 | C04 | C05 | H3 | 0.3° | 0.0° |
| H5 | C25 | C26 | H6 | 0.3° | 0.1° |
| H7 | C27 | C28 | H9 | 59.9° | 46.9° |
| H7 | C27 | C28 | H10 | 179.3° | 167.7° |
| H8 | C27 | C28 | H9 | 60.3° | 73.0° |
| H8 | C27 | C28 | H10 | 59.0° | 47.8° |
| H9 | C28 | C29 | H11 | 68.6° | 68.1° |
| H9 | C28 | C29 | H12 | 51.6° | 52.2° |
| H10 | C28 | C29 | H11 | 50.7° | 171.1° |
| H10 | C28 | C29 | H12 | 170.9° | 68.6° |
| H13 | C31 | C32 | H15 | 140.6° | 54.5° |
| H13 | C31 | C32 | H16 | 21.3° | 174.5° |
| H14 | C31 | C32 | H15 | 97.5° | 174.5° |
| H14 | C31 | C32 | H16 | 143.3° | 65.5° |
| H17 | C34 | H18 | H19 | 120.0° | 119.9° |
| H20 | C35 | C36 | H22 | 59.5° | 180.0° |
| H20 | C35 | C36 | H23 | 60.5° | 60.0° |
| H20 | C35 | C36 | H24 | 179.5° | 59.9° |
| H21 | C35 | C36 | H22 | 59.6° | 60.0° |
| H21 | C35 | C36 | H23 | 179.5° | 60.1° |
| H21 | C35 | C36 | H24 | 60.5° | 180.0° |
| H22 | C36 | H23 | H24 | 120.0° | 120.0° |
