N4N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | N21 | doub | 1.32Å | 1.35Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| N21 | C16 | sing | 1.33Å | 1.35Å | Aromatic |
| C16 | C13 | sing | 1.48Å | 1.52Å | |
| C13 | N12 | sing | 1.33Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.35Å | 1.32Å | Aromatic |
| N12 | C11 | doub | 1.30Å | 1.35Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.34Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | S15 | sing | 1.76Å | 1.73Å | Aromatic |
| C09 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | N10 | sing | 1.39Å | 1.34Å | |
| C11 | S15 | sing | 1.76Å | 1.76Å | Aromatic |
| C06 | N10 | sing | 1.40Å | 1.40Å | |
| C06 | C05 | doub | 1.39Å | 1.37Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C04 | C02 | sing | 1.48Å | 1.54Å | |
| O01 | C02 | doub | 1.21Å | 1.24Å | |
| C02 | O03 | sing | 1.35Å | 1.24Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 118.3° | 119.4° |
| C19 | C18 | C17 | 119.4° | 118.5° |
| C19 | C18 | H181 | 120.3° | 120.8° |
| C18 | C19 | H191 | 120.9° | 120.3° |
| C19 | C20 | N21 | 124.4° | 121.0° |
| C20 | C19 | H191 | 120.8° | 120.3° |
| C19 | C20 | H201 | 117.8° | 119.5° |
| C18 | C17 | C16 | 117.4° | 119.1° |
| C18 | C17 | H171 | 121.3° | 120.4° |
| C17 | C18 | H181 | 120.3° | 120.8° |
| C20 | N21 | C16 | 115.2° | 121.5° |
| N21 | C20 | H201 | 117.8° | 119.5° |
| C17 | C16 | N21 | 125.2° | 120.6° |
| C17 | C16 | C13 | 120.5° | 119.7° |
| C16 | C17 | H171 | 121.3° | 120.5° |
| N21 | C16 | C13 | 114.2° | 119.7° |
| C16 | C13 | N12 | 115.9° | 122.4° |
| C16 | C13 | C14 | 124.5° | 122.4° |
| N12 | C13 | C14 | 119.5° | 115.2° |
| C13 | N12 | C11 | 107.5° | 116.9° |
| C13 | C14 | S15 | 109.5° | 108.3° |
| C13 | C14 | H141 | 125.2° | 125.8° |
| N12 | C11 | N10 | 126.6° | 125.2° |
| N12 | C11 | S15 | 114.1° | 109.5° |
| C07 | C08 | C09 | 121.5° | 120.3° |
| C08 | C07 | C06 | 119.9° | 120.2° |
| C08 | C07 | H071 | 120.1° | 119.9° |
| C07 | C08 | H081 | 119.2° | 119.8° |
| C08 | C09 | C04 | 119.3° | 120.0° |
| C09 | C08 | H081 | 119.2° | 119.9° |
| C08 | C09 | H091 | 120.3° | 120.0° |
| C07 | C06 | N10 | 125.4° | 120.0° |
| C07 | C06 | C05 | 117.7° | 120.0° |
| C06 | C07 | H071 | 120.0° | 119.9° |
| C14 | S15 | C11 | 89.3° | 90.1° |
| S15 | C14 | H141 | 125.3° | 125.9° |
| C09 | C04 | C05 | 118.8° | 119.8° |
| C09 | C04 | C02 | 121.4° | 120.1° |
| C04 | C09 | H091 | 120.4° | 120.0° |
| N10 | C11 | S15 | 119.4° | 125.3° |
| C11 | N10 | C06 | 131.1° | 120.0° |
| C11 | N10 | H101 | 114.5° | 120.0° |
| N10 | C06 | C05 | 116.9° | 120.0° |
| C06 | N10 | H101 | 114.5° | 120.0° |
| C06 | C05 | C04 | 122.7° | 119.8° |
| C06 | C05 | H051 | 118.6° | 120.0° |
| C05 | C04 | C02 | 119.8° | 120.1° |
| C04 | C05 | H051 | 118.6° | 120.1° |
| C04 | C02 | O01 | 115.9° | 120.0° |
| C04 | C02 | O03 | 116.7° | 119.9° |
| O01 | C02 | O03 | 127.1° | 120.0° |
| C02 | O03 | H1 | 109.5° | 116.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C19 | C18 | C17 | H181 | 180.0° | 179.9° |
| C18 | C19 | C20 | N21 | 0.4° | 0.2° |
| C19 | C18 | C17 | C16 | 0.5° | 0.1° |
| C19 | C18 | C17 | H171 | 179.5° | 179.9° |
| C18 | C19 | C20 | H201 | 179.6° | 180.0° |
| C20 | C19 | C18 | C17 | 0.7° | 0.1° |
| C19 | C20 | N21 | H201 | 180.0° | 179.8° |
| C19 | C20 | N21 | C16 | 1.2° | 0.5° |
| C20 | C19 | C18 | H181 | 179.3° | 180.0° |
| C18 | C17 | C16 | H171 | 180.0° | 180.0° |
| C18 | C17 | C16 | N21 | 2.3° | 0.2° |
| C18 | C17 | C16 | C13 | 178.3° | 180.0° |
| C17 | C18 | C19 | H191 | 179.3° | 180.0° |
| C20 | N21 | C16 | C17 | 2.7° | 0.5° |
| C20 | N21 | C16 | C13 | 178.9° | 179.7° |
| N21 | C20 | C19 | H191 | 179.7° | 179.8° |
| C17 | C16 | N21 | C13 | 176.2° | 179.8° |
| C17 | C16 | C13 | N12 | 2.6° | 0.0° |
| C17 | C16 | C13 | C14 | 175.3° | 179.9° |
| C16 | C17 | C18 | H181 | 179.5° | 180.0° |
| N21 | C16 | C13 | N12 | 179.0° | 179.8° |
| N21 | C16 | C13 | C14 | 1.1° | 0.1° |
| N21 | C16 | C17 | H171 | 177.6° | 179.8° |
| C16 | N21 | C20 | H201 | 178.7° | 179.7° |
| C16 | C13 | N12 | C14 | 178.0° | 179.8° |
| C16 | C13 | N12 | C11 | 178.2° | 180.0° |
| C16 | C13 | C14 | S15 | 177.9° | 179.8° |
| C16 | C13 | C14 | H141 | 2.1° | 0.2° |
| C13 | C16 | C17 | H171 | 1.6° | 0.0° |
| N12 | C13 | C14 | S15 | 0.0° | 0.1° |
| C13 | N12 | C11 | N10 | 178.9° | 180.0° |
| C13 | N12 | C11 | S15 | 0.1° | 0.2° |
| N12 | C13 | C14 | H141 | 180.0° | 180.0° |
| C14 | C13 | N12 | C11 | 0.1° | 0.1° |
| C13 | C14 | S15 | H141 | 180.0° | 179.9° |
| C13 | C14 | S15 | C11 | 0.0° | 0.2° |
| N12 | C11 | S15 | C14 | 0.1° | 0.2° |
| N12 | C11 | N10 | S15 | 179.0° | 179.7° |
| N12 | C11 | N10 | C06 | 2.6° | 173.6° |
| N12 | C11 | N10 | H101 | 177.4° | 6.5° |
| C07 | C08 | C09 | H081 | 180.0° | 179.7° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C07 | C08 | C09 | C04 | 1.2° | 0.5° |
| C08 | C07 | C06 | N10 | 179.1° | 180.0° |
| C08 | C07 | C06 | C05 | 1.4° | 0.0° |
| C07 | C08 | C09 | H091 | 178.8° | 180.0° |
| C09 | C08 | C07 | C06 | 2.7° | 0.3° |
| C08 | C09 | C04 | H091 | 180.0° | 179.5° |
| C08 | C09 | C04 | C05 | 1.5° | 0.5° |
| C08 | C09 | C04 | C02 | 177.0° | 179.8° |
| C09 | C08 | C07 | H071 | 177.3° | 179.7° |
| C07 | C06 | N10 | C11 | 0.8° | 143.8° |
| C07 | C06 | N10 | C05 | 177.7° | 180.0° |
| C07 | C06 | C05 | C04 | 1.3° | 0.0° |
| C07 | C06 | C05 | H051 | 178.7° | 180.0° |
| C06 | C07 | C08 | H081 | 177.3° | 180.0° |
| C07 | C06 | N10 | H101 | 179.2° | 36.2° |
| C14 | S15 | C11 | N10 | 179.0° | 180.0° |
| C09 | C04 | C05 | C06 | 2.8° | 0.2° |
| C09 | C04 | C05 | C02 | 178.5° | 179.7° |
| C09 | C04 | C02 | O01 | 24.5° | 180.0° |
| C09 | C04 | C02 | O03 | 160.8° | 0.3° |
| C09 | C04 | C05 | H051 | 177.2° | 179.8° |
| C04 | C09 | C08 | H081 | 178.8° | 179.8° |
| C11 | N10 | C06 | H101 | 180.0° | 180.0° |
| C11 | N10 | C06 | C05 | 178.5° | 36.2° |
| S15 | C11 | N10 | C06 | 176.4° | 6.2° |
| C11 | S15 | C14 | H141 | 179.9° | 179.9° |
| S15 | C11 | N10 | H101 | 3.6° | 173.8° |
| N10 | C06 | C05 | C04 | 176.5° | 180.0° |
| N10 | C06 | C05 | H051 | 3.4° | 0.0° |
| N10 | C06 | C07 | H071 | 0.9° | 0.1° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | C02 | 175.7° | 180.0° |
| C05 | C06 | C07 | H071 | 178.6° | 179.9° |
| C05 | C06 | N10 | H101 | 1.5° | 143.8° |
| C05 | C04 | C02 | O01 | 154.0° | 0.3° |
| C05 | C04 | C02 | O03 | 20.7° | 180.0° |
| C05 | C04 | C09 | H091 | 178.5° | 180.0° |
| C04 | C02 | O01 | O03 | 174.0° | 179.7° |
| C02 | C04 | C05 | H051 | 4.3° | 0.1° |
| C02 | C04 | C09 | H091 | 2.9° | 0.3° |
| C04 | C02 | O03 | H1 | 174.0° | 180.0° |
| O01 | C02 | O03 | H1 | 0.0° | 0.3° |
| H071 | C07 | C08 | H081 | 2.7° | 0.0° |
| H081 | C08 | C09 | H091 | 1.3° | 0.3° |
| H171 | C17 | C18 | H181 | 0.5° | 0.0° |
| H181 | C18 | C19 | H191 | 0.7° | 0.0° |
| H191 | C19 | C20 | H201 | 0.3° | 0.0° |
