J77
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C1 | H13 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | N6 | sing | 1.39Å | 1.34Å | |
| N4 | N3 | sing | 1.28Å | 1.35Å | Aromatic |
| N6 | C7 | sing | 1.47Å | 1.48Å | |
| N6 | C11 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.53Å | 1.49Å | |
| C9 | C12 | sing | 1.53Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | O14 | sing | 1.43Å | 1.42Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| O14 | C15 | sing | 1.36Å | 1.36Å | |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C21 | sing | 1.47Å | 1.38Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | O22 | doub | 1.22Å | 1.24Å | |
| C21 | O23 | sing | 1.35Å | 1.44Å | |
| O23 | C24 | sing | 1.45Å | 1.40Å | |
| C24 | C25 | sing | 1.53Å | 1.57Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| C25 | H253 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 122.0° | 109.5° |
| C2 | C1 | H12 | 107.8° | 109.4° |
| C2 | C1 | H13 | 107.7° | 109.5° |
| C1 | C2 | C3 | 121.9° | 120.0° |
| C1 | C2 | N3 | 117.1° | 120.0° |
| H11 | C1 | H12 | 107.8° | 109.5° |
| H11 | C1 | H13 | 107.7° | 109.4° |
| H12 | C1 | H13 | 102.1° | 109.5° |
| C3 | C2 | N3 | 120.9° | 120.0° |
| C2 | C3 | C4 | 118.0° | 118.0° |
| C2 | C3 | H3 | 120.3° | 121.0° |
| C2 | N3 | N4 | 120.4° | 122.3° |
| C4 | C3 | H3 | 121.7° | 121.0° |
| C3 | C4 | C5 | 120.2° | 117.9° |
| C3 | C4 | H4 | 120.2° | 121.0° |
| C5 | C4 | H4 | 119.7° | 121.1° |
| C4 | C5 | N4 | 117.4° | 119.7° |
| C4 | C5 | N6 | 121.8° | 120.1° |
| N4 | C5 | N6 | 120.8° | 120.2° |
| C5 | N4 | N3 | 123.2° | 122.1° |
| C5 | N6 | C7 | 120.8° | 106.7° |
| C5 | N6 | C11 | 116.0° | 106.7° |
| C7 | N6 | C11 | 123.1° | 107.3° |
| N6 | C7 | C8 | 115.0° | 109.8° |
| N6 | C7 | H71 | 110.2° | 109.4° |
| N6 | C7 | H72 | 110.2° | 109.4° |
| N6 | C11 | C10 | 116.1° | 109.8° |
| N6 | C11 | H111 | 109.8° | 109.4° |
| N6 | C11 | H112 | 109.8° | 109.4° |
| C8 | C7 | H71 | 110.2° | 109.4° |
| C8 | C7 | H72 | 110.2° | 109.4° |
| C7 | C8 | C9 | 114.1° | 109.2° |
| C7 | C8 | H81 | 110.5° | 109.5° |
| C7 | C8 | H82 | 110.5° | 109.5° |
| H71 | C7 | H72 | 100.0° | 109.4° |
| C9 | C8 | H81 | 110.6° | 109.5° |
| C9 | C8 | H82 | 110.5° | 109.5° |
| C8 | C9 | C10 | 110.6° | 108.9° |
| C8 | C9 | C12 | 115.2° | 109.5° |
| C8 | C9 | H9 | 107.0° | 109.5° |
| H81 | C8 | H82 | 99.7° | 109.6° |
| C10 | C9 | C12 | 115.8° | 109.6° |
| C10 | C9 | H9 | 106.3° | 109.6° |
| C9 | C10 | C11 | 116.1° | 109.2° |
| C9 | C10 | H101 | 109.8° | 109.5° |
| C9 | C10 | H102 | 109.8° | 109.4° |
| C12 | C9 | H9 | 100.6° | 109.6° |
| C9 | C12 | C13 | 121.6° | 109.4° |
| C9 | C12 | H121 | 107.9° | 109.5° |
| C9 | C12 | H122 | 107.9° | 109.5° |
| C11 | C10 | H101 | 109.8° | 109.5° |
| C11 | C10 | H102 | 109.8° | 109.6° |
| C10 | C11 | H111 | 109.8° | 109.4° |
| C10 | C11 | H112 | 109.8° | 109.4° |
| H101 | C10 | H102 | 100.4° | 109.6° |
| H111 | C11 | H112 | 100.4° | 109.3° |
| C13 | C12 | H121 | 107.9° | 109.4° |
| C13 | C12 | H122 | 107.9° | 109.5° |
| C12 | C13 | O14 | 110.8° | 109.4° |
| C12 | C13 | H131 | 111.8° | 109.5° |
| C12 | C13 | H132 | 111.7° | 109.4° |
| H121 | C12 | H122 | 102.0° | 109.5° |
| O14 | C13 | H131 | 111.7° | 109.5° |
| O14 | C13 | H132 | 111.7° | 109.4° |
| C13 | O14 | C15 | 113.8° | 106.8° |
| H131 | C13 | H132 | 98.6° | 109.5° |
| O14 | C15 | C16 | 117.9° | 119.9° |
| O14 | C15 | C20 | 119.4° | 119.9° |
| C16 | C15 | C20 | 120.6° | 120.2° |
| C15 | C16 | C17 | 120.0° | 120.1° |
| C15 | C16 | H16 | 119.4° | 119.9° |
| C15 | C20 | C19 | 119.1° | 120.0° |
| C15 | C20 | H20 | 120.3° | 119.9° |
| C17 | C16 | H16 | 120.6° | 119.9° |
| C16 | C17 | C18 | 120.4° | 119.9° |
| C16 | C17 | H17 | 120.2° | 120.0° |
| C18 | C17 | H17 | 119.4° | 120.1° |
| C17 | C18 | C19 | 118.4° | 119.8° |
| C17 | C18 | C21 | 120.7° | 120.0° |
| C19 | C18 | C21 | 119.3° | 120.1° |
| C18 | C19 | C20 | 121.3° | 120.0° |
| C18 | C19 | H19 | 119.8° | 120.0° |
| C18 | C21 | O22 | 119.2° | 120.0° |
| C18 | C21 | O23 | 118.7° | 120.0° |
| C20 | C19 | H19 | 118.8° | 120.0° |
| C19 | C20 | H20 | 120.6° | 120.0° |
| O22 | C21 | O23 | 122.1° | 120.0° |
| C21 | O23 | C24 | 119.0° | 120.1° |
| O23 | C24 | C25 | 125.6° | 109.5° |
| O23 | C24 | H241 | 106.5° | 109.4° |
| O23 | C24 | H242 | 106.5° | 109.5° |
| C25 | C24 | H241 | 106.5° | 109.5° |
| C25 | C24 | H242 | 106.5° | 109.5° |
| C24 | C25 | H251 | 125.6° | 109.4° |
| C24 | C25 | H252 | 106.5° | 109.5° |
| C24 | C25 | H253 | 106.5° | 109.5° |
| H241 | C24 | H242 | 103.1° | 109.5° |
| H251 | C25 | H252 | 106.5° | 109.5° |
| H251 | C25 | H253 | 106.6° | 109.5° |
| H252 | C25 | H253 | 103.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 125.3° | 120.0° |
| C2 | C1 | H11 | H13 | 125.2° | 120.0° |
| C2 | C1 | H12 | H13 | 113.3° | 120.0° |
| C1 | C2 | C3 | N3 | 178.3° | 179.9° |
| C1 | C2 | C3 | C4 | 178.0° | 180.0° |
| C1 | C2 | C3 | H3 | 2.0° | 0.1° |
| C1 | C2 | N3 | N4 | 178.4° | 179.8° |
| H11 | C1 | H12 | H13 | 113.3° | 120.0° |
| H11 | C1 | C2 | C3 | 179.9° | 30.1° |
| H11 | C1 | C2 | N3 | 1.7° | 150.0° |
| H12 | C1 | C2 | C3 | 54.7° | 89.9° |
| H12 | C1 | C2 | N3 | 123.6° | 90.0° |
| H13 | C1 | C2 | C3 | 54.7° | 150.0° |
| H13 | C1 | C2 | N3 | 126.9° | 30.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C2 | C3 | C4 | H4 | 179.5° | 180.0° |
| C3 | C2 | N3 | N4 | 0.0° | 0.1° |
| N3 | C2 | C3 | C4 | 0.3° | 0.1° |
| N3 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | N3 | N4 | C5 | 0.1° | 0.4° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | N4 | 0.4° | 0.2° |
| C3 | C4 | C5 | N6 | 178.7° | 180.0° |
| H3 | C3 | C4 | C5 | 179.5° | 180.0° |
| H3 | C3 | C4 | H4 | 0.5° | 0.1° |
| C4 | C5 | N4 | N6 | 178.3° | 179.8° |
| C4 | C5 | N4 | N3 | 0.1° | 0.4° |
| C4 | C5 | N6 | C7 | 6.3° | 180.0° |
| C4 | C5 | N6 | C11 | 175.0° | 65.6° |
| H4 | C4 | C5 | N4 | 179.6° | 179.8° |
| H4 | C4 | C5 | N6 | 1.3° | 0.0° |
| N4 | C5 | N6 | C7 | 171.9° | 0.2° |
| N4 | C5 | N6 | C11 | 6.8° | 114.2° |
| N6 | C5 | N4 | N3 | 178.4° | 179.8° |
| C5 | N6 | C7 | C11 | 178.6° | 114.1° |
| C5 | N6 | C7 | C8 | 171.2° | 179.7° |
| C5 | N6 | C7 | H71 | 46.0° | 59.6° |
| C5 | N6 | C7 | H72 | 63.5° | 60.2° |
| C5 | N6 | C11 | C10 | 175.6° | 179.7° |
| C5 | N6 | C11 | H111 | 59.1° | 59.5° |
| C5 | N6 | C11 | H112 | 50.3° | 60.2° |
| N6 | C7 | C8 | H71 | 125.3° | 120.1° |
| N6 | C7 | C8 | H72 | 125.3° | 120.1° |
| N6 | C7 | H71 | H72 | 116.0° | 119.9° |
| N6 | C7 | C8 | C9 | 35.5° | 61.4° |
| N6 | C7 | C8 | H81 | 89.8° | 178.7° |
| N6 | C7 | C8 | H82 | 160.7° | 58.5° |
| C7 | N6 | C11 | C10 | 5.7° | 65.7° |
| C7 | N6 | C11 | H111 | 119.6° | 54.5° |
| C7 | N6 | C11 | H112 | 131.0° | 174.2° |
| C11 | N6 | C7 | C8 | 10.2° | 65.6° |
| C11 | N6 | C7 | H71 | 135.4° | 54.4° |
| C11 | N6 | C7 | H72 | 115.1° | 174.3° |
| N6 | C11 | C10 | C9 | 26.9° | 61.4° |
| N6 | C11 | C10 | H111 | 125.3° | 120.1° |
| N6 | C11 | C10 | H112 | 125.3° | 120.1° |
| N6 | C11 | C10 | H101 | 98.4° | 58.5° |
| N6 | C11 | C10 | H102 | 152.1° | 178.7° |
| N6 | C11 | H111 | H112 | 115.6° | 119.8° |
| C8 | C7 | H71 | H72 | 116.0° | 119.8° |
| C7 | C8 | C9 | H81 | 125.2° | 119.9° |
| C7 | C8 | C9 | H82 | 125.3° | 119.9° |
| C7 | C8 | H81 | H82 | 116.4° | 120.1° |
| C7 | C8 | C9 | C10 | 56.0° | 55.6° |
| C7 | C8 | C9 | C12 | 170.3° | 175.4° |
| C7 | C8 | C9 | H9 | 59.4° | 64.3° |
| H71 | C7 | C8 | C9 | 160.7° | 58.7° |
| H71 | C7 | C8 | H81 | 35.4° | 61.2° |
| H71 | C7 | C8 | H82 | 74.0° | 178.6° |
| H72 | C7 | C8 | C9 | 89.8° | 178.5° |
| H72 | C7 | C8 | H81 | 144.9° | 58.6° |
| H72 | C7 | C8 | H82 | 35.4° | 61.5° |
| C9 | C8 | H81 | H82 | 116.4° | 120.2° |
| C8 | C9 | C10 | C12 | 133.4° | 119.8° |
| C8 | C9 | C10 | H9 | 115.9° | 119.9° |
| C8 | C9 | C12 | H9 | 114.7° | 120.2° |
| C8 | C9 | C10 | C11 | 51.8° | 55.6° |
| C8 | C9 | C10 | H101 | 73.5° | 64.3° |
| C8 | C9 | C10 | H102 | 177.1° | 175.5° |
| C8 | C9 | C12 | C13 | 64.6° | 180.0° |
| C8 | C9 | C12 | H121 | 60.7° | 60.1° |
| C8 | C9 | C12 | H122 | 170.2° | 60.0° |
| H81 | C8 | C9 | C10 | 69.2° | 175.5° |
| H81 | C8 | C9 | C12 | 64.4° | 64.7° |
| H81 | C8 | C9 | H9 | 175.3° | 55.5° |
| H82 | C8 | C9 | C10 | 178.7° | 64.3° |
| H82 | C8 | C9 | C12 | 45.1° | 55.5° |
| H82 | C8 | C9 | H9 | 65.9° | 175.8° |
| C10 | C9 | C12 | H9 | 114.1° | 120.4° |
| C9 | C10 | C11 | H101 | 125.3° | 119.9° |
| C9 | C10 | C11 | H102 | 125.3° | 119.9° |
| C9 | C10 | H101 | H102 | 115.6° | 120.0° |
| C9 | C10 | C11 | H111 | 98.4° | 58.7° |
| C9 | C10 | C11 | H112 | 152.1° | 178.5° |
| C10 | C9 | C12 | C13 | 66.7° | 60.6° |
| C10 | C9 | C12 | H121 | 168.1° | 179.5° |
| C10 | C9 | C12 | H122 | 58.6° | 59.4° |
| C12 | C9 | C10 | C11 | 174.8° | 175.4° |
| C12 | C9 | C10 | H101 | 59.9° | 55.5° |
| C12 | C9 | C10 | H102 | 49.6° | 64.7° |
| C9 | C12 | C13 | H121 | 125.2° | 120.0° |
| C9 | C12 | C13 | H122 | 125.3° | 120.0° |
| C9 | C12 | H121 | H122 | 113.5° | 120.1° |
| C9 | C12 | C13 | O14 | 85.3° | 179.9° |
| C9 | C12 | C13 | H131 | 39.9° | 60.0° |
| C9 | C12 | C13 | H132 | 149.4° | 60.0° |
| H9 | C9 | C10 | C11 | 64.1° | 64.3° |
| H9 | C9 | C10 | H101 | 170.7° | 175.8° |
| H9 | C9 | C10 | H102 | 61.2° | 55.7° |
| H9 | C9 | C12 | C13 | 179.2° | 59.8° |
| H9 | C9 | C12 | H121 | 54.0° | 60.1° |
| H9 | C9 | C12 | H122 | 55.5° | 179.8° |
| C11 | C10 | H101 | H102 | 115.6° | 120.2° |
| C10 | C11 | H111 | H112 | 115.6° | 119.8° |
| H101 | C10 | C11 | H111 | 136.3° | 178.6° |
| H101 | C10 | C11 | H112 | 26.9° | 61.6° |
| H102 | C10 | C11 | H111 | 26.9° | 61.1° |
| H102 | C10 | C11 | H112 | 82.6° | 58.6° |
| C13 | C12 | H121 | H122 | 113.5° | 120.0° |
| C12 | C13 | O14 | H131 | 125.3° | 120.1° |
| C12 | C13 | O14 | H132 | 125.3° | 119.9° |
| C12 | C13 | H131 | H132 | 117.6° | 120.0° |
| C12 | C13 | O14 | C15 | 114.8° | 180.0° |
| H121 | C12 | C13 | O14 | 149.4° | 59.9° |
| H121 | C12 | C13 | H131 | 85.3° | 180.0° |
| H121 | C12 | C13 | H132 | 24.1° | 60.0° |
| H122 | C12 | C13 | O14 | 39.9° | 60.1° |
| H122 | C12 | C13 | H131 | 165.2° | 60.0° |
| H122 | C12 | C13 | H132 | 85.4° | 180.0° |
| O14 | C13 | H131 | H132 | 117.6° | 120.0° |
| C13 | O14 | C15 | C16 | 110.0° | 180.0° |
| C13 | O14 | C15 | C20 | 53.6° | 0.1° |
| H131 | C13 | O14 | C15 | 119.9° | 60.0° |
| H132 | C13 | O14 | C15 | 10.5° | 60.0° |
| O14 | C15 | C16 | C20 | 163.4° | 179.9° |
| O14 | C15 | C16 | C17 | 162.8° | 179.9° |
| O14 | C15 | C16 | H16 | 17.3° | 0.0° |
| O14 | C15 | C20 | C19 | 162.1° | 179.7° |
| O14 | C15 | C20 | H20 | 17.9° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.1° |
| C15 | C16 | C17 | H17 | 179.5° | 180.0° |
| C16 | C15 | C20 | C19 | 1.0° | 0.2° |
| C16 | C15 | C20 | H20 | 178.9° | 180.0° |
| C20 | C15 | C16 | C17 | 0.6° | 0.1° |
| C20 | C15 | C16 | H16 | 179.4° | 179.9° |
| C15 | C20 | C19 | C18 | 0.4° | 0.5° |
| C15 | C20 | C19 | H20 | 180.0° | 179.9° |
| C15 | C20 | C19 | H19 | 179.6° | 179.9° |
| C16 | C17 | C18 | H17 | 179.9° | 179.9° |
| C16 | C17 | C18 | C19 | 1.1° | 0.4° |
| C16 | C17 | C18 | C21 | 165.0° | 180.0° |
| H16 | C16 | C17 | C18 | 179.6° | 180.0° |
| H16 | C16 | C17 | H17 | 0.5° | 0.1° |
| C17 | C18 | C19 | C21 | 166.3° | 179.7° |
| C17 | C18 | C19 | C20 | 0.7° | 0.6° |
| C17 | C18 | C19 | H19 | 179.3° | 180.0° |
| C17 | C18 | C21 | O22 | 179.3° | 0.0° |
| C17 | C18 | C21 | O23 | 1.8° | 179.9° |
| H17 | C17 | C18 | C19 | 178.9° | 179.7° |
| H17 | C17 | C18 | C21 | 15.1° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.4° |
| C18 | C19 | C20 | H20 | 179.6° | 179.6° |
| C19 | C18 | C21 | O22 | 14.8° | 179.7° |
| C19 | C18 | C21 | O23 | 167.7° | 0.3° |
| C21 | C18 | C19 | C20 | 165.6° | 179.7° |
| C21 | C18 | C19 | H19 | 14.4° | 0.3° |
| C18 | C21 | O22 | O23 | 177.4° | 180.0° |
| C18 | C21 | O23 | C24 | 179.4° | 180.0° |
| H19 | C19 | C20 | H20 | 0.4° | 0.2° |
| O22 | C21 | O23 | C24 | 2.0° | 0.0° |
| C21 | O23 | C24 | C25 | 59.7° | 180.0° |
| C21 | O23 | C24 | H241 | 175.0° | 60.0° |
| C21 | O23 | C24 | H242 | 65.5° | 60.0° |
| O23 | C24 | C25 | H241 | 125.2° | 120.0° |
| O23 | C24 | C25 | H242 | 125.2° | 120.0° |
| O23 | C24 | H241 | H242 | 111.9° | 120.0° |
| O23 | C24 | C25 | H251 | 179.9° | 180.0° |
| O23 | C24 | C25 | H252 | 54.7° | 60.0° |
| O23 | C24 | C25 | H253 | 54.7° | 60.0° |
| C25 | C24 | H241 | H242 | 111.9° | 120.0° |
| C24 | C25 | H251 | H252 | 125.2° | 120.0° |
| C24 | C25 | H251 | H253 | 125.3° | 120.0° |
| C24 | C25 | H252 | H253 | 111.9° | 120.0° |
| H241 | C24 | C25 | H251 | 54.8° | 60.0° |
| H241 | C24 | C25 | H252 | 180.0° | 60.0° |
| H241 | C24 | C25 | H253 | 70.5° | 180.0° |
| H242 | C24 | C25 | H251 | 54.7° | 60.0° |
| H242 | C24 | C25 | H252 | 70.5° | 180.0° |
| H242 | C24 | C25 | H253 | 179.9° | 60.0° |
| H251 | C25 | H252 | H253 | 112.0° | 120.0° |
