SES
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | C25 | sing | 1.51Å | 1.52Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | C24 | sing | 1.51Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| N21 | C22 | doub | 1.32Å | 1.34Å | Aromatic |
| N21 | C25 | sing | 1.33Å | 1.34Å | Aromatic |
| C22 | N22 | sing | 1.37Å | 1.34Å | |
| C22 | SE1 | sing | 1.99Å | 1.87Å | Aromatic |
| N22 | HN21 | sing | 0.97Å | 1.00Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| SE1 | C24 | sing | 1.99Å | 1.83Å | Aromatic |
| C24 | C25 | doub | 1.34Å | 1.44Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.4° | 109.4° |
| C1 | C2 | C3 | 107.1° | 109.5° |
| C1 | C2 | H21 | 110.3° | 109.4° |
| C1 | C2 | H22 | 110.8° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| C3 | C2 | H21 | 110.3° | 109.4° |
| C3 | C2 | H22 | 110.8° | 109.4° |
| C2 | C3 | C4 | 113.8° | 109.5° |
| C2 | C3 | H31 | 108.0° | 109.5° |
| C2 | C3 | H32 | 107.1° | 109.5° |
| H21 | C2 | H22 | 107.6° | 109.5° |
| C4 | C3 | H31 | 108.1° | 109.5° |
| C4 | C3 | H32 | 107.0° | 109.4° |
| C3 | C4 | C25 | 110.2° | 109.5° |
| C3 | C4 | H41 | 109.2° | 109.5° |
| C3 | C4 | H42 | 109.0° | 109.5° |
| H31 | C3 | H32 | 113.0° | 109.5° |
| C25 | C4 | H41 | 109.2° | 109.4° |
| C25 | C4 | H42 | 109.0° | 109.4° |
| C4 | C25 | N21 | 121.2° | 118.1° |
| C4 | C25 | C24 | 125.8° | 118.2° |
| H41 | C4 | H42 | 110.0° | 109.4° |
| C12 | C11 | H111 | 109.5° | 109.5° |
| C12 | C11 | H112 | 109.5° | 109.5° |
| C12 | C11 | H113 | 109.5° | 109.5° |
| C11 | C12 | C13 | 109.7° | 109.5° |
| C11 | C12 | H121 | 109.4° | 109.4° |
| C11 | C12 | H122 | 109.3° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| C13 | C12 | H121 | 109.4° | 109.5° |
| C13 | C12 | H122 | 109.3° | 109.5° |
| C12 | C13 | C24 | 112.9° | 109.4° |
| C12 | C13 | H131 | 108.4° | 109.5° |
| C12 | C13 | H132 | 107.6° | 109.5° |
| H121 | C12 | H122 | 109.7° | 109.5° |
| C24 | C13 | H131 | 108.3° | 109.5° |
| C24 | C13 | H132 | 107.6° | 109.5° |
| C13 | C24 | SE1 | 116.5° | 129.9° |
| C13 | C24 | C25 | 128.4° | 129.9° |
| H131 | C13 | H132 | 112.2° | 109.5° |
| C22 | N21 | C25 | 112.3° | 124.9° |
| N21 | C22 | N22 | 120.7° | 129.8° |
| N21 | C22 | SE1 | 118.5° | 100.5° |
| N21 | C25 | C24 | 112.6° | 123.7° |
| N22 | C22 | SE1 | 120.9° | 129.8° |
| C22 | N22 | HN21 | 109.5° | 120.0° |
| C22 | N22 | HN22 | 109.5° | 120.0° |
| C22 | SE1 | C24 | 81.2° | 90.8° |
| HN21 | N22 | HN22 | 109.4° | 120.0° |
| SE1 | C24 | C25 | 115.1° | 100.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | C3 | H21 | 120.0° | 119.9° |
| C1 | C2 | C3 | H22 | 120.9° | 120.0° |
| C1 | C2 | H21 | H22 | 121.0° | 120.1° |
| C1 | C2 | C3 | C4 | 37.9° | 180.0° |
| C1 | C2 | C3 | H31 | 157.9° | 60.0° |
| C1 | C2 | C3 | H32 | 80.2° | 60.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H11 | C1 | C2 | C3 | 135.9° | 60.0° |
| H11 | C1 | C2 | H21 | 15.8° | 60.0° |
| H11 | C1 | C2 | H22 | 103.2° | 180.0° |
| H12 | C1 | C2 | C3 | 15.9° | 60.0° |
| H12 | C1 | C2 | H21 | 104.2° | 180.0° |
| H12 | C1 | C2 | H22 | 136.8° | 60.0° |
| H13 | C1 | C2 | C3 | 104.1° | 180.0° |
| H13 | C1 | C2 | H21 | 135.8° | 60.0° |
| H13 | C1 | C2 | H22 | 16.8° | 60.1° |
| C3 | C2 | H21 | H22 | 121.0° | 120.0° |
| C2 | C3 | C4 | H31 | 120.0° | 120.0° |
| C2 | C3 | C4 | H32 | 118.1° | 120.0° |
| C2 | C3 | H31 | H32 | 118.2° | 120.0° |
| C2 | C3 | C4 | C25 | 175.1° | 180.0° |
| C2 | C3 | C4 | H41 | 55.0° | 60.0° |
| C2 | C3 | C4 | H42 | 65.3° | 60.0° |
| H21 | C2 | C3 | C4 | 82.1° | 60.0° |
| H21 | C2 | C3 | H31 | 37.9° | 179.9° |
| H21 | C2 | C3 | H32 | 159.8° | 59.9° |
| H22 | C2 | C3 | C4 | 158.8° | 60.0° |
| H22 | C2 | C3 | H31 | 81.2° | 60.0° |
| H22 | C2 | C3 | H32 | 40.8° | 180.0° |
| C4 | C3 | H31 | H32 | 118.2° | 120.0° |
| C3 | C4 | C25 | H41 | 120.0° | 120.0° |
| C3 | C4 | C25 | H42 | 119.7° | 120.0° |
| C3 | C4 | H41 | H42 | 119.7° | 120.0° |
| C3 | C4 | C25 | N21 | 78.8° | 84.9° |
| C3 | C4 | C25 | C24 | 93.5° | 95.0° |
| H31 | C3 | C4 | C25 | 65.0° | 60.0° |
| H31 | C3 | C4 | H41 | 175.0° | 180.0° |
| H31 | C3 | C4 | H42 | 54.7° | 60.0° |
| H32 | C3 | C4 | C25 | 57.0° | 60.0° |
| H32 | C3 | C4 | H41 | 63.0° | 60.0° |
| H32 | C3 | C4 | H42 | 176.7° | 180.0° |
| C25 | C4 | H41 | H42 | 119.7° | 119.9° |
| C4 | C25 | C24 | C13 | 14.6° | 0.1° |
| C4 | C25 | N21 | C22 | 170.4° | 179.9° |
| C4 | C25 | N21 | C24 | 173.3° | 179.9° |
| C4 | C25 | C24 | SE1 | 166.4° | 179.9° |
| H41 | C4 | C25 | N21 | 41.2° | 155.0° |
| H41 | C4 | C25 | C24 | 146.4° | 25.1° |
| H42 | C4 | C25 | N21 | 161.5° | 35.1° |
| H42 | C4 | C25 | C24 | 26.1° | 145.0° |
| C12 | C11 | H111 | H112 | 120.0° | 120.0° |
| C12 | C11 | H111 | H113 | 120.0° | 120.1° |
| C12 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | C12 | C13 | H121 | 120.0° | 120.0° |
| C11 | C12 | C13 | H122 | 119.9° | 120.0° |
| C11 | C12 | H121 | H122 | 119.9° | 120.0° |
| C11 | C12 | C13 | C24 | 61.8° | 180.0° |
| C11 | C12 | C13 | H131 | 178.2° | 60.0° |
| C11 | C12 | C13 | H132 | 56.7° | 60.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H111 | C11 | C12 | C13 | 90.1° | 60.0° |
| H111 | C11 | C12 | H121 | 149.9° | 60.0° |
| H111 | C11 | C12 | H122 | 29.8° | 180.0° |
| H112 | C11 | C12 | C13 | 149.9° | 60.0° |
| H112 | C11 | C12 | H121 | 29.9° | 180.0° |
| H112 | C11 | C12 | H122 | 90.2° | 60.0° |
| H113 | C11 | C12 | C13 | 29.9° | 180.0° |
| H113 | C11 | C12 | H121 | 90.1° | 60.0° |
| H113 | C11 | C12 | H122 | 149.8° | 60.0° |
| C13 | C12 | H121 | H122 | 119.9° | 120.0° |
| C12 | C13 | C24 | H131 | 120.0° | 120.0° |
| C12 | C13 | C24 | H132 | 118.5° | 120.0° |
| C12 | C13 | H131 | H132 | 118.6° | 120.0° |
| C12 | C13 | C24 | SE1 | 55.1° | 85.0° |
| C12 | C13 | C24 | C25 | 123.8° | 95.0° |
| H121 | C12 | C13 | C24 | 58.2° | 60.0° |
| H121 | C12 | C13 | H131 | 61.8° | 180.0° |
| H121 | C12 | C13 | H132 | 176.7° | 59.9° |
| H122 | C12 | C13 | C24 | 178.3° | 60.0° |
| H122 | C12 | C13 | H131 | 58.3° | 60.0° |
| H122 | C12 | C13 | H132 | 63.2° | 180.0° |
| C24 | C13 | H131 | H132 | 118.6° | 120.0° |
| C13 | C24 | C25 | N21 | 172.5° | 180.0° |
| C13 | C24 | SE1 | C22 | 173.4° | 180.0° |
| C13 | C24 | SE1 | C25 | 179.1° | 180.0° |
| H131 | C13 | C24 | SE1 | 64.8° | 155.0° |
| H131 | C13 | C24 | C25 | 116.2° | 25.0° |
| H132 | C13 | C24 | SE1 | 173.7° | 35.0° |
| H132 | C13 | C24 | C25 | 5.3° | 145.0° |
| N21 | C22 | N22 | SE1 | 178.9° | 179.9° |
| N21 | C22 | N22 | HN21 | 59.4° | 0.1° |
| N21 | C22 | N22 | HN22 | 179.4° | 180.0° |
| N21 | C22 | SE1 | C24 | 4.4° | 0.0° |
| C22 | N21 | C25 | C24 | 2.9° | 0.0° |
| C25 | N21 | C22 | N22 | 179.3° | 180.0° |
| C25 | N21 | C22 | SE1 | 1.8° | 0.0° |
| N21 | C25 | C24 | SE1 | 6.5° | 0.0° |
| C22 | N22 | HN21 | HN22 | 120.0° | 179.9° |
| N22 | C22 | SE1 | C24 | 176.7° | 180.0° |
| SE1 | C22 | N22 | HN21 | 121.7° | 180.0° |
| SE1 | C22 | N22 | HN22 | 1.8° | 0.1° |
| C22 | SE1 | C24 | C25 | 5.7° | 0.0° |
