4ND
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.24Å | 1.25Å | |
| C1 | N5 | sing | 1.42Å | 1.36Å | |
| C1 | N4 | sing | 1.39Å | 26.89Å | |
| N5 | C3 | sing | 1.44Å | 1.51Å | |
| N5 | C9 | sing | 1.44Å | 1.50Å | |
| C3 | C4 | doub | 1.37Å | 1.43Å | Aromatic |
| C3 | C8 | sing | 1.37Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | HC41 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | HC51 | sing | 1.09Å | 1.08Å | |
| C6 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | HC61 | sing | 1.09Å | 1.08Å | |
| C7 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | HC71 | sing | 1.09Å | 1.08Å | |
| C8 | HC81 | sing | 1.09Å | 1.08Å | |
| C9 | C10 | doub | 1.37Å | 1.43Å | Aromatic |
| C9 | C14 | sing | 1.37Å | 1.43Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.08Å | |
| C11 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | H111 | sing | 1.09Å | 1.08Å | |
| C12 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | H121 | sing | 1.09Å | 1.08Å | |
| C13 | C14 | doub | 1.39Å | 1.43Å | Aromatic |
| C13 | H131 | sing | 1.09Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.08Å | |
| N4 | N3 | sing | 1.37Å | 0.00Å | |
| N4 | HN41 | sing | 1.01Å | 0.00Å | |
| N3 | C15 | sing | 1.38Å | 0.00Å | |
| N3 | HN31 | sing | 1.01Å | 0.00Å | |
| N2 | C15 | sing | 1.37Å | 0.00Å | |
| N2 | HN21 | sing | 1.01Å | 0.00Å | |
| N2 | HN22 | sing | 1.01Å | 0.00Å | |
| N1 | C15 | doub | 1.30Å | 0.00Å | |
| N1 | HN11 | sing | 1.03Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N5 | 121.2° | 123.6° |
| O1 | C1 | N4 | 94.2° | 122.2° |
| N5 | C1 | N4 | 125.9° | 114.2° |
| C1 | N5 | C3 | 122.3° | 119.8° |
| C1 | N5 | C9 | 118.9° | 122.5° |
| C1 | N4 | N3 | 90.0° | 118.2° |
| C1 | N4 | HN41 | 90.0° | 120.9° |
| C3 | N5 | C9 | 118.7° | 117.5° |
| N5 | C3 | C4 | 120.1° | 118.2° |
| N5 | C3 | C8 | 121.0° | 118.3° |
| N5 | C9 | C10 | 119.6° | 118.5° |
| N5 | C9 | C14 | 120.4° | 118.4° |
| C4 | C3 | C8 | 118.9° | 123.5° |
| C3 | C4 | C5 | 120.8° | 118.3° |
| C3 | C4 | HC41 | 119.6° | 122.4° |
| C3 | C8 | C7 | 120.1° | 118.3° |
| C3 | C8 | HC81 | 120.0° | 122.4° |
| C5 | C4 | HC41 | 119.6° | 119.4° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | HC51 | 120.0° | 120.0° |
| C6 | C5 | HC51 | 120.0° | 120.0° |
| C5 | C6 | C7 | 119.7° | 120.0° |
| C5 | C6 | HC61 | 120.1° | 120.0° |
| C7 | C6 | HC61 | 120.1° | 120.0° |
| C6 | C7 | C8 | 120.5° | 120.0° |
| C6 | C7 | HC71 | 119.7° | 120.0° |
| C8 | C7 | HC71 | 119.7° | 120.0° |
| C7 | C8 | HC81 | 119.9° | 119.4° |
| C10 | C9 | C14 | 120.0° | 123.1° |
| C9 | C10 | C11 | 120.0° | 118.5° |
| C9 | C10 | H101 | 120.0° | 122.2° |
| C9 | C14 | C13 | 120.0° | 118.5° |
| C9 | C14 | H141 | 120.0° | 122.2° |
| C11 | C10 | H101 | 120.0° | 119.3° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| C10 | C11 | H111 | 119.9° | 120.0° |
| C12 | C11 | H111 | 119.9° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C11 | C12 | H121 | 120.0° | 120.0° |
| C13 | C12 | H121 | 119.9° | 120.0° |
| C12 | C13 | C14 | 119.8° | 120.0° |
| C12 | C13 | H131 | 120.1° | 120.0° |
| C14 | C13 | H131 | 120.1° | 120.0° |
| C13 | C14 | H141 | 120.0° | 119.3° |
| N3 | N4 | HN41 | 90.0° | 120.8° |
| N4 | N3 | C15 | 90.0° | 119.1° |
| N4 | N3 | HN31 | 90.0° | 117.5° |
| C15 | N3 | HN31 | 90.0° | 123.3° |
| N3 | C15 | N2 | 90.0° | 112.8° |
| N3 | C15 | N1 | 90.0° | 125.1° |
| C15 | N2 | HN21 | 90.0° | 121.4° |
| C15 | N2 | HN22 | 90.0° | 121.4° |
| N2 | C15 | N1 | 90.0° | 122.2° |
| HN21 | N2 | HN22 | 90.0° | 117.2° |
| C15 | N1 | HN11 | 90.0° | 108.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N5 | N4 | 122.8° | 178.4° |
| O1 | C1 | N5 | C3 | 178.1° | 178.3° |
| O1 | C1 | N5 | C9 | 0.4° | 2.4° |
| O1 | C1 | N4 | N3 | 90.0° | 0.1° |
| O1 | C1 | N4 | HN41 | 90.0° | 180.0° |
| C1 | N5 | C3 | C9 | 178.4° | 176.1° |
| C1 | N5 | C3 | C4 | 63.3° | 93.9° |
| C1 | N5 | C3 | C8 | 117.7° | 86.1° |
| C1 | N5 | C9 | C10 | 90.0° | 146.0° |
| C1 | N5 | C9 | C14 | 89.8° | 34.0° |
| N5 | C1 | N4 | N3 | 90.0° | 178.3° |
| N5 | C1 | N4 | HN41 | 90.0° | 1.6° |
| N4 | C1 | N5 | C3 | 59.1° | 0.1° |
| N4 | C1 | N5 | C9 | 122.5° | 175.9° |
| C1 | N4 | N3 | HN41 | 90.0° | 180.0° |
| C1 | N4 | N3 | C15 | 90.0° | 150.0° |
| C1 | N4 | N3 | HN31 | 90.0° | 33.0° |
| N5 | C3 | C4 | C8 | 179.0° | 180.0° |
| N5 | C3 | C4 | C5 | 178.7° | 180.0° |
| N5 | C3 | C4 | HC41 | 1.3° | 0.1° |
| N5 | C3 | C8 | C7 | 178.7° | 180.0° |
| N5 | C3 | C8 | HC81 | 1.3° | 0.0° |
| C3 | N5 | C9 | C10 | 91.5° | 30.0° |
| C3 | N5 | C9 | C14 | 88.7° | 150.0° |
| C9 | N5 | C3 | C4 | 115.1° | 90.0° |
| C9 | N5 | C3 | C8 | 63.9° | 90.0° |
| N5 | C9 | C10 | C14 | 179.8° | 180.0° |
| N5 | C9 | C10 | C11 | 179.8° | 180.0° |
| N5 | C9 | C10 | H101 | 0.2° | 0.1° |
| N5 | C9 | C14 | C13 | 179.8° | 180.0° |
| N5 | C9 | C14 | H141 | 0.3° | 0.1° |
| C3 | C4 | C5 | HC41 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | HC51 | 179.9° | 180.0° |
| C4 | C3 | C8 | C7 | 0.3° | 0.0° |
| C4 | C3 | C8 | HC81 | 179.7° | 180.0° |
| C8 | C3 | C4 | C5 | 0.3° | 0.0° |
| C8 | C3 | C4 | HC41 | 179.7° | 179.9° |
| C3 | C8 | C7 | C6 | 0.0° | 0.0° |
| C3 | C8 | C7 | HC81 | 180.0° | 180.0° |
| C3 | C8 | C7 | HC71 | 180.0° | 180.0° |
| C4 | C5 | C6 | HC51 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | HC61 | 179.8° | 180.0° |
| HC41 | C4 | C5 | C6 | 179.9° | 179.9° |
| HC41 | C4 | C5 | HC51 | 0.1° | 0.0° |
| C5 | C6 | C7 | HC61 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C5 | C6 | C7 | HC71 | 179.7° | 180.0° |
| HC51 | C5 | C6 | C7 | 179.8° | 180.0° |
| HC51 | C5 | C6 | HC61 | 0.2° | 0.0° |
| C6 | C7 | C8 | HC71 | 180.0° | 180.0° |
| C6 | C7 | C8 | HC81 | 180.0° | 180.0° |
| HC61 | C6 | C7 | C8 | 179.8° | 180.0° |
| HC61 | C6 | C7 | HC71 | 0.3° | 0.0° |
| HC71 | C7 | C8 | HC81 | 0.0° | 0.0° |
| C9 | C10 | C11 | H101 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.1° |
| C9 | C10 | C11 | H111 | 180.0° | 180.0° |
| C10 | C9 | C14 | C13 | 0.0° | 0.0° |
| C10 | C9 | C14 | H141 | 180.0° | 180.0° |
| C14 | C9 | C10 | C11 | 0.0° | 0.0° |
| C14 | C9 | C10 | H101 | 180.0° | 180.0° |
| C9 | C14 | C13 | C12 | 0.0° | 0.1° |
| C9 | C14 | C13 | H141 | 180.0° | 179.9° |
| C9 | C14 | C13 | H131 | 180.0° | 180.0° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H121 | 180.0° | 180.0° |
| H101 | C10 | C11 | C12 | 179.9° | 180.0° |
| H101 | C10 | C11 | H111 | 0.0° | 0.1° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C11 | C12 | C13 | H131 | 180.0° | 180.0° |
| H111 | C11 | C12 | C13 | 180.0° | 180.0° |
| H111 | C11 | C12 | H121 | 0.0° | 0.1° |
| C12 | C13 | C14 | H131 | 180.0° | 179.9° |
| C12 | C13 | C14 | H141 | 180.0° | 180.0° |
| H121 | C12 | C13 | C14 | 180.0° | 180.0° |
| H121 | C12 | C13 | H131 | 0.0° | 0.1° |
| H131 | C13 | C14 | H141 | 0.0° | 0.1° |
| N4 | N3 | C15 | HN31 | 90.0° | 176.9° |
| N4 | N3 | C15 | N2 | 90.0° | 177.0° |
| N4 | N3 | C15 | N1 | 90.0° | 3.2° |
| HN41 | N4 | N3 | C15 | 90.0° | 30.0° |
| HN41 | N4 | N3 | HN31 | 90.0° | 147.0° |
| N3 | C15 | N2 | N1 | 90.0° | 179.9° |
| N3 | C15 | N2 | HN21 | 90.0° | 179.9° |
| N3 | C15 | N2 | HN22 | 90.0° | 0.1° |
| N3 | C15 | N1 | HN11 | 90.0° | 0.1° |
| HN31 | N3 | C15 | N2 | 90.0° | 0.1° |
| HN31 | N3 | C15 | N1 | 90.0° | 180.0° |
| C15 | N2 | HN21 | HN22 | 90.0° | 179.9° |
| N2 | C15 | N1 | HN11 | 90.0° | 180.0° |
| HN21 | N2 | C15 | N1 | 90.0° | 0.2° |
| HN22 | N2 | C15 | N1 | 90.0° | 180.0° |
