YDK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S01 | C02 | sing | 1.71Å | 1.74Å | Aromatic |
| S01 | C05 | sing | 1.76Å | 1.73Å | Aromatic |
| C02 | C03 | doub | 1.37Å | 1.39Å | Aromatic |
| C02 | N06 | sing | 1.38Å | 1.40Å | |
| C03 | C04 | sing | 1.40Å | 1.42Å | Aromatic |
| C03 | C10 | sing | 1.47Å | 1.46Å | |
| C04 | C05 | doub | 1.34Å | 1.38Å | Aromatic |
| C05 | C19 | sing | 1.48Å | 1.46Å | Aromatic |
| N06 | C07 | sing | 1.35Å | 1.37Å | |
| C07 | N08 | sing | 1.35Å | 1.37Å | |
| C07 | O09 | doub | 1.22Å | 1.21Å | |
| C10 | O11 | doub | 1.22Å | 1.21Å | |
| C10 | N12 | sing | 1.35Å | 1.37Å | |
| N12 | C13 | sing | 1.46Å | 1.45Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | C18 | sing | 1.53Å | 1.53Å | |
| C14 | N15 | sing | 1.47Å | 1.49Å | |
| N15 | C16 | sing | 1.47Å | 1.49Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C24 | doub | 1.40Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| N06 | H06 | sing | 0.97Å | 1.00Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N08 | H082 | sing | 0.97Å | 1.00Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N15 | H15 | sing | 1.01Å | 1.00Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | S01 | C05 | 91.3° | 92.0° |
| S01 | C02 | C03 | 113.1° | 110.4° |
| S01 | C02 | N06 | 120.9° | 124.8° |
| S01 | C05 | C04 | 110.8° | 110.2° |
| S01 | C05 | C19 | 119.6° | 124.9° |
| C03 | C02 | N06 | 126.0° | 124.8° |
| C02 | C03 | C04 | 110.0° | 113.8° |
| C02 | C03 | C10 | 122.2° | 123.1° |
| C02 | N06 | C07 | 121.2° | 120.0° |
| C02 | N06 | H06 | 119.4° | 120.0° |
| C04 | C03 | C10 | 127.8° | 123.2° |
| C03 | C04 | C05 | 114.9° | 113.7° |
| C03 | C04 | H04 | 122.6° | 123.1° |
| C03 | C10 | O11 | 122.2° | 120.0° |
| C03 | C10 | N12 | 117.2° | 120.0° |
| C04 | C05 | C19 | 129.6° | 124.9° |
| C05 | C04 | H04 | 122.6° | 123.1° |
| C05 | C19 | C20 | 122.2° | 120.1° |
| C05 | C19 | C24 | 118.9° | 120.1° |
| N06 | C07 | N08 | 115.1° | 120.0° |
| N06 | C07 | O09 | 123.2° | 120.0° |
| C07 | N06 | H06 | 119.4° | 120.0° |
| N08 | C07 | O09 | 121.7° | 120.0° |
| C07 | N08 | H081 | 120.0° | 120.0° |
| C07 | N08 | H082 | 120.0° | 120.0° |
| O11 | C10 | N12 | 120.6° | 120.0° |
| C10 | N12 | C13 | 119.7° | 120.0° |
| C10 | N12 | H12 | 120.1° | 120.0° |
| N12 | C13 | C14 | 109.0° | 109.5° |
| N12 | C13 | C18 | 111.8° | 109.5° |
| C13 | N12 | H12 | 120.2° | 120.0° |
| N12 | C13 | H13 | 108.7° | 109.5° |
| C14 | C13 | C18 | 110.9° | 109.3° |
| C13 | C14 | N15 | 110.3° | 109.5° |
| C14 | C13 | H13 | 109.7° | 109.5° |
| C13 | C14 | H141 | 109.2° | 109.5° |
| C13 | C14 | H142 | 109.2° | 109.4° |
| C13 | C18 | C17 | 111.0° | 109.2° |
| C18 | C13 | H13 | 106.8° | 109.5° |
| C13 | C18 | H181 | 109.0° | 109.5° |
| C13 | C18 | H182 | 109.0° | 109.5° |
| C14 | N15 | C16 | 113.7° | 111.2° |
| N15 | C14 | H141 | 109.2° | 109.5° |
| N15 | C14 | H142 | 109.2° | 109.4° |
| C14 | N15 | H15 | 108.1° | 111.0° |
| N15 | C16 | C17 | 106.8° | 109.5° |
| C16 | N15 | H15 | 108.1° | 111.0° |
| N15 | C16 | H161 | 110.4° | 109.5° |
| N15 | C16 | H162 | 110.4° | 109.5° |
| C16 | C17 | C18 | 111.9° | 109.3° |
| C17 | C16 | H161 | 110.4° | 109.4° |
| C17 | C16 | H162 | 110.4° | 109.4° |
| C16 | C17 | H171 | 108.7° | 109.5° |
| C16 | C17 | H172 | 108.7° | 109.5° |
| C17 | C18 | H181 | 109.0° | 109.5° |
| C17 | C18 | H182 | 109.0° | 109.5° |
| C18 | C17 | H171 | 108.6° | 109.5° |
| C18 | C17 | H172 | 108.7° | 109.5° |
| C20 | C19 | C24 | 118.8° | 119.7° |
| C19 | C20 | C21 | 121.3° | 119.8° |
| C19 | C20 | H20 | 119.3° | 120.1° |
| C19 | C24 | C23 | 120.9° | 119.9° |
| C19 | C24 | H24 | 119.6° | 120.1° |
| C20 | C21 | C22 | 118.6° | 120.1° |
| C21 | C20 | H20 | 119.3° | 120.1° |
| C20 | C21 | H21 | 120.7° | 119.9° |
| C21 | C22 | C23 | 120.8° | 120.3° |
| C22 | C21 | H21 | 120.7° | 119.9° |
| C21 | C22 | H22 | 119.6° | 119.8° |
| C22 | C23 | C24 | 119.5° | 120.1° |
| C23 | C22 | H22 | 119.6° | 119.8° |
| C22 | C23 | H23 | 120.2° | 119.9° |
| C23 | C24 | H24 | 119.5° | 120.1° |
| C24 | C23 | H23 | 120.3° | 120.0° |
| H081 | N08 | H082 | 120.0° | 120.0° |
| H141 | C14 | H142 | 109.7° | 109.5° |
| H181 | C18 | H182 | 109.9° | 109.6° |
| H161 | C16 | H162 | 108.6° | 109.5° |
| H171 | C17 | H172 | 110.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S01 | C02 | C03 | N06 | 179.4° | 180.0° |
| S01 | C02 | C03 | C04 | 0.4° | 0.0° |
| S01 | C02 | C03 | C10 | 179.1° | 180.0° |
| C02 | S01 | C05 | C04 | 0.5° | 0.0° |
| C02 | S01 | C05 | C19 | 179.7° | 180.0° |
| S01 | C02 | N06 | C07 | 5.9° | 0.0° |
| S01 | C02 | N06 | H06 | 174.1° | 180.0° |
| C05 | S01 | C02 | C03 | 0.6° | 0.0° |
| C05 | S01 | C02 | N06 | 180.0° | 180.0° |
| S01 | C05 | C04 | C03 | 0.4° | 0.0° |
| S01 | C05 | C04 | C19 | 179.1° | 180.0° |
| S01 | C05 | C19 | C20 | 173.6° | 0.0° |
| S01 | C05 | C19 | C24 | 6.7° | 179.8° |
| S01 | C05 | C04 | H04 | 179.6° | 180.0° |
| C02 | C03 | C04 | C10 | 179.4° | 180.0° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C03 | C02 | N06 | C07 | 173.4° | 180.0° |
| C02 | C03 | C10 | O11 | 0.6° | 0.0° |
| C02 | C03 | C10 | N12 | 178.5° | 180.0° |
| C03 | C02 | N06 | H06 | 6.6° | 0.0° |
| C02 | C03 | C04 | H04 | 180.0° | 180.0° |
| N06 | C02 | C03 | C04 | 179.8° | 180.0° |
| N06 | C02 | C03 | C10 | 0.4° | 0.0° |
| C02 | N06 | C07 | H06 | 180.0° | 180.0° |
| C02 | N06 | C07 | N08 | 165.4° | 180.0° |
| C02 | N06 | C07 | O09 | 15.0° | 0.0° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | C19 | 179.5° | 180.0° |
| C04 | C03 | C10 | O11 | 178.8° | 180.0° |
| C04 | C03 | C10 | N12 | 0.9° | 0.0° |
| C10 | C03 | C04 | C05 | 179.4° | 180.0° |
| C03 | C10 | O11 | N12 | 177.8° | 180.0° |
| C03 | C10 | N12 | C13 | 160.1° | 180.0° |
| C10 | C03 | C04 | H04 | 0.6° | 0.0° |
| C03 | C10 | N12 | H12 | 19.9° | 0.1° |
| C04 | C05 | C19 | C20 | 7.4° | 180.0° |
| C04 | C05 | C19 | C24 | 172.3° | 0.2° |
| C05 | C19 | C20 | C24 | 179.7° | 179.8° |
| C05 | C19 | C20 | C21 | 180.0° | 180.0° |
| C05 | C19 | C24 | C23 | 180.0° | 179.7° |
| C19 | C05 | C04 | H04 | 0.5° | 0.0° |
| C05 | C19 | C20 | H20 | 0.1° | 0.0° |
| C05 | C19 | C24 | H24 | 0.0° | 0.1° |
| N06 | C07 | N08 | O09 | 179.6° | 180.0° |
| N06 | C07 | N08 | H081 | 179.6° | 0.0° |
| N06 | C07 | N08 | H082 | 0.4° | 180.0° |
| N08 | C07 | N06 | H06 | 14.6° | 0.0° |
| C07 | N08 | H081 | H082 | 180.0° | 179.9° |
| O09 | C07 | N06 | H06 | 165.1° | 180.0° |
| O09 | C07 | N08 | H081 | 0.0° | 180.0° |
| O09 | C07 | N08 | H082 | 180.0° | 0.0° |
| O11 | C10 | N12 | C13 | 17.9° | 0.0° |
| O11 | C10 | N12 | H12 | 162.1° | 179.9° |
| C10 | N12 | C13 | H12 | 180.0° | 179.9° |
| C10 | N12 | C13 | C14 | 86.4° | 85.0° |
| C10 | N12 | C13 | C18 | 150.8° | 155.2° |
| C10 | N12 | C13 | H13 | 33.2° | 35.1° |
| N12 | C13 | C14 | C18 | 123.4° | 120.0° |
| N12 | C13 | C14 | H13 | 118.9° | 120.1° |
| N12 | C13 | C18 | H13 | 118.7° | 120.1° |
| N12 | C13 | C14 | N15 | 177.1° | 179.2° |
| N12 | C13 | C18 | C17 | 174.6° | 177.6° |
| N12 | C13 | C14 | H141 | 57.1° | 59.2° |
| N12 | C13 | C14 | H142 | 62.9° | 60.9° |
| N12 | C13 | C18 | H181 | 65.4° | 62.5° |
| N12 | C13 | C18 | H182 | 54.6° | 57.7° |
| C14 | C13 | C18 | H13 | 119.4° | 120.0° |
| C13 | C14 | N15 | H141 | 120.0° | 120.0° |
| C13 | C14 | N15 | H142 | 120.0° | 120.0° |
| C13 | C14 | N15 | C16 | 59.6° | 61.8° |
| C14 | C13 | C18 | C17 | 52.8° | 57.7° |
| C14 | C13 | N12 | H12 | 93.6° | 95.1° |
| C13 | C14 | H141 | H142 | 119.7° | 120.0° |
| C14 | C13 | C18 | H181 | 172.8° | 177.6° |
| C14 | C13 | C18 | H182 | 67.2° | 62.2° |
| C13 | C14 | N15 | H15 | 179.6° | 174.2° |
| C18 | C13 | C14 | N15 | 53.6° | 59.2° |
| C13 | C18 | C17 | C16 | 56.0° | 57.6° |
| C13 | C18 | C17 | H181 | 120.0° | 119.9° |
| C13 | C18 | C17 | H182 | 120.0° | 119.9° |
| C18 | C13 | N12 | H12 | 29.2° | 24.8° |
| C18 | C13 | C14 | H141 | 66.4° | 60.8° |
| C18 | C13 | C14 | H142 | 173.6° | 179.2° |
| C13 | C18 | H181 | H182 | 119.4° | 120.2° |
| C13 | C18 | C17 | H171 | 176.0° | 177.6° |
| C13 | C18 | C17 | H172 | 64.0° | 62.3° |
| C14 | N15 | C16 | H15 | 120.0° | 124.0° |
| C14 | N15 | C16 | C17 | 60.2° | 61.8° |
| N15 | C14 | C13 | H13 | 64.1° | 60.8° |
| N15 | C14 | H141 | H142 | 119.7° | 120.0° |
| C14 | N15 | C16 | H161 | 59.8° | 58.2° |
| C14 | N15 | C16 | H162 | 179.8° | 178.2° |
| N15 | C16 | C17 | H161 | 120.0° | 120.1° |
| N15 | C16 | C17 | H162 | 120.0° | 120.0° |
| N15 | C16 | C17 | C18 | 57.7° | 59.2° |
| C16 | N15 | C14 | H141 | 60.4° | 58.2° |
| C16 | N15 | C14 | H142 | 179.6° | 178.3° |
| N15 | C16 | H161 | H162 | 121.1° | 120.0° |
| N15 | C16 | C17 | H171 | 177.7° | 179.2° |
| N15 | C16 | C17 | H172 | 62.3° | 60.7° |
| C16 | C17 | C18 | H171 | 120.0° | 120.0° |
| C16 | C17 | C18 | H172 | 120.0° | 119.9° |
| C16 | C17 | C18 | H181 | 176.0° | 177.6° |
| C16 | C17 | C18 | H182 | 64.0° | 62.2° |
| C17 | C16 | N15 | H15 | 179.8° | 174.2° |
| C17 | C16 | H161 | H162 | 121.1° | 119.9° |
| C16 | C17 | H171 | H172 | 119.0° | 120.0° |
| C17 | C18 | C13 | H13 | 66.6° | 62.3° |
| C17 | C18 | H181 | H182 | 119.4° | 120.1° |
| C18 | C17 | C16 | H161 | 62.3° | 60.9° |
| C18 | C17 | C16 | H162 | 177.7° | 179.2° |
| C18 | C17 | H171 | H172 | 119.0° | 120.1° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C19 | C24 | C23 | 0.2° | 0.6° |
| C20 | C19 | C24 | H24 | 179.8° | 179.7° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| C24 | C19 | C20 | C21 | 0.3° | 0.2° |
| C19 | C24 | C23 | C22 | 0.1° | 0.6° |
| C19 | C24 | C23 | H24 | 180.0° | 179.7° |
| C24 | C19 | C20 | H20 | 179.7° | 179.8° |
| C19 | C24 | C23 | H23 | 179.9° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H22 | 179.9° | 179.9° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.3° |
| C22 | C21 | C20 | H20 | 179.7° | 179.9° |
| C21 | C22 | C23 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| C22 | C23 | C24 | H24 | 179.9° | 179.7° |
| C23 | C22 | C21 | H21 | 179.9° | 179.9° |
| C24 | C23 | C22 | H22 | 180.0° | 179.7° |
| H12 | N12 | C13 | H13 | 146.8° | 144.9° |
| H13 | C13 | C14 | H141 | 176.0° | 179.2° |
| H13 | C13 | C14 | H142 | 56.0° | 59.2° |
| H13 | C13 | C18 | H181 | 53.4° | 57.6° |
| H13 | C13 | C18 | H182 | 173.3° | 177.8° |
| H141 | C14 | N15 | H15 | 59.6° | 65.8° |
| H142 | C14 | N15 | H15 | 60.4° | 54.2° |
| H181 | C18 | C17 | H171 | 64.0° | 62.5° |
| H181 | C18 | C17 | H172 | 56.0° | 57.7° |
| H182 | C18 | C17 | H171 | 56.0° | 57.7° |
| H182 | C18 | C17 | H172 | 176.0° | 177.9° |
| H15 | N15 | C16 | H161 | 60.2° | 65.8° |
| H15 | N15 | C16 | H162 | 59.8° | 54.2° |
| H161 | C16 | C17 | H171 | 57.7° | 59.1° |
| H161 | C16 | C17 | H172 | 177.7° | 179.2° |
| H162 | C16 | C17 | H171 | 62.4° | 60.8° |
| H162 | C16 | C17 | H172 | 57.7° | 59.3° |
| H20 | C20 | C21 | H21 | 0.2° | 0.0° |
| H24 | C24 | C23 | H23 | 0.1° | 0.1° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.0° |






