87B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.54Å | 1.56Å | |
| C8 | C9 | sing | 1.54Å | 1.56Å | |
| C7 | C6 | sing | 1.54Å | 1.56Å | |
| C9 | C6 | sing | 1.54Å | 1.56Å | |
| C6 | C5 | sing | 1.51Å | 1.42Å | |
| C5 | N3 | doub | 1.30Å | 1.33Å | Aromatic |
| C5 | N2 | sing | 1.36Å | 1.35Å | Aromatic |
| N3 | C10 | sing | 1.36Å | 1.35Å | Aromatic |
| N2 | C4 | sing | 1.38Å | 1.35Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.48Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.60Å | |
| C1 | N1 | sing | 1.40Å | 1.36Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| S1 | N1 | sing | 1.66Å | 1.61Å | |
| S1 | O1 | doub | 1.42Å | 1.48Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 89.6° | 87.1° |
| C8 | C7 | C6 | 90.2° | 87.1° |
| C8 | C7 | H72 | 114.0° | 113.6° |
| C8 | C7 | H71 | 114.0° | 113.7° |
| C7 | C8 | H81 | 114.2° | 113.6° |
| C7 | C8 | H82 | 114.2° | 113.6° |
| C8 | C9 | C6 | 90.2° | 87.0° |
| C9 | C8 | H81 | 114.2° | 113.7° |
| C9 | C8 | H82 | 114.2° | 113.5° |
| C8 | C9 | H91 | 114.0° | 113.6° |
| C8 | C9 | H92 | 114.0° | 113.6° |
| C7 | C6 | C9 | 89.8° | 87.2° |
| C7 | C6 | C5 | 118.3° | 113.6° |
| C7 | C6 | H6 | 109.8° | 113.6° |
| C6 | C7 | H72 | 114.1° | 113.7° |
| C6 | C7 | H71 | 114.0° | 113.6° |
| C9 | C6 | C5 | 115.2° | 113.6° |
| C9 | C6 | H6 | 109.9° | 113.6° |
| C6 | C9 | H91 | 114.0° | 113.7° |
| C6 | C9 | H92 | 114.0° | 113.6° |
| C6 | C5 | N3 | 126.6° | 125.0° |
| C6 | C5 | N2 | 123.0° | 124.9° |
| C5 | C6 | H6 | 111.9° | 112.8° |
| N3 | C5 | N2 | 110.2° | 110.1° |
| C5 | N3 | C10 | 107.7° | 109.7° |
| C5 | N2 | C4 | 107.1° | 107.3° |
| C5 | N2 | H1 | 126.4° | 126.3° |
| N3 | C10 | C11 | 132.6° | 133.5° |
| N3 | C10 | C4 | 107.2° | 107.0° |
| N2 | C4 | C10 | 107.7° | 106.0° |
| N2 | C4 | C3 | 132.1° | 133.9° |
| C4 | N2 | H1 | 126.5° | 126.4° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C16 | C15 | C14 | 119.9° | 120.0° |
| C16 | C15 | H15 | 120.0° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | C12 | 120.2° | 120.0° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C11 | C10 | C4 | 120.1° | 119.5° |
| C10 | C11 | C1 | 119.7° | 119.7° |
| C10 | C11 | H11 | 120.1° | 120.1° |
| C10 | C4 | C3 | 120.1° | 120.1° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C17 | C12 | C13 | 119.9° | 120.0° |
| C17 | C12 | S1 | 119.2° | 120.0° |
| C12 | C17 | H17 | 119.9° | 120.0° |
| C11 | C1 | N1 | 123.8° | 119.8° |
| C11 | C1 | C2 | 119.6° | 120.4° |
| C1 | C11 | H11 | 120.2° | 120.2° |
| C4 | C3 | C2 | 119.7° | 119.9° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C14 | C13 | C12 | 119.9° | 120.0° |
| C14 | C13 | H13 | 120.1° | 120.1° |
| C13 | C14 | H14 | 119.9° | 119.9° |
| O2 | S1 | C12 | 110.4° | 106.4° |
| O2 | S1 | N1 | 110.7° | 106.4° |
| O2 | S1 | O1 | 107.8° | 123.2° |
| C13 | C12 | S1 | 120.9° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C12 | S1 | N1 | 112.0° | 107.2° |
| C12 | S1 | O1 | 107.6° | 106.4° |
| N1 | C1 | C2 | 116.7° | 119.8° |
| C1 | N1 | S1 | 125.2° | 120.0° |
| C1 | N1 | HN1 | 105.4° | 120.0° |
| C1 | C2 | C3 | 120.8° | 120.4° |
| C1 | C2 | H2 | 119.6° | 119.8° |
| N1 | S1 | O1 | 108.2° | 106.4° |
| S1 | N1 | HN1 | 105.4° | 119.9° |
| C3 | C2 | H2 | 119.6° | 119.8° |
| C2 | C3 | H3 | 120.2° | 120.1° |
| H72 | C7 | H71 | 109.5° | 112.8° |
| H81 | C8 | H82 | 109.5° | 112.9° |
| H91 | C9 | H92 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H81 | 116.5° | 114.6° |
| C7 | C8 | C9 | H82 | 116.5° | 114.5° |
| C8 | C7 | C6 | H72 | 116.6° | 114.5° |
| C8 | C7 | C6 | H71 | 116.6° | 114.6° |
| C7 | C8 | C9 | C6 | 2.3° | 25.3° |
| C8 | C7 | C6 | C5 | 116.5° | 140.0° |
| C8 | C7 | C6 | H6 | 113.4° | 89.2° |
| C8 | C7 | H72 | H71 | 129.1° | 131.3° |
| C7 | C8 | H81 | H82 | 129.4° | 131.2° |
| C7 | C8 | C9 | H91 | 118.8° | 139.9° |
| C7 | C8 | C9 | H92 | 114.4° | 89.1° |
| C8 | C9 | C6 | H91 | 116.6° | 114.5° |
| C8 | C9 | C6 | H92 | 116.6° | 114.5° |
| C8 | C9 | C6 | C5 | 119.2° | 140.0° |
| C8 | C9 | C6 | H6 | 113.4° | 89.2° |
| C9 | C8 | C7 | H72 | 114.4° | 89.2° |
| C9 | C8 | C7 | H71 | 118.8° | 139.9° |
| C9 | C8 | H81 | H82 | 129.4° | 131.2° |
| C8 | C9 | H91 | H92 | 129.1° | 131.3° |
| C7 | C6 | C9 | C5 | 121.5° | 114.6° |
| C7 | C6 | C9 | H6 | 111.1° | 114.6° |
| C7 | C6 | C5 | H6 | 129.2° | 131.2° |
| C7 | C6 | C5 | N3 | 11.9° | 96.5° |
| C7 | C6 | C5 | N2 | 174.1° | 83.5° |
| C6 | C7 | H72 | H71 | 129.2° | 131.2° |
| C6 | C7 | C8 | H81 | 114.2° | 140.0° |
| C6 | C7 | C8 | H82 | 118.8° | 89.1° |
| C7 | C6 | C9 | H91 | 118.8° | 139.9° |
| C7 | C6 | C9 | H92 | 114.3° | 89.2° |
| C9 | C6 | C5 | H6 | 126.4° | 131.2° |
| C9 | C6 | C5 | N3 | 116.4° | 165.8° |
| C9 | C6 | C5 | N2 | 69.7° | 14.1° |
| C9 | C6 | C7 | H72 | 114.3° | 89.1° |
| C9 | C6 | C7 | H71 | 118.8° | 140.0° |
| C6 | C9 | C8 | H81 | 114.2° | 139.9° |
| C6 | C9 | C8 | H82 | 118.7° | 89.2° |
| C6 | C9 | H91 | H92 | 129.1° | 131.3° |
| C6 | C5 | N3 | N2 | 174.6° | 180.0° |
| C6 | C5 | N3 | C10 | 177.6° | 180.0° |
| C6 | C5 | N2 | C4 | 177.6° | 180.0° |
| C5 | C6 | C7 | H72 | 126.9° | 25.5° |
| C5 | C6 | C7 | H71 | 0.1° | 105.4° |
| C5 | C6 | C9 | H91 | 2.6° | 105.5° |
| C5 | C6 | C9 | H92 | 124.2° | 25.5° |
| C6 | C5 | N2 | H1 | 2.4° | 0.0° |
| N3 | C5 | N2 | C4 | 2.9° | 0.0° |
| C5 | N3 | C10 | C11 | 178.3° | 180.0° |
| C5 | N3 | C10 | C4 | 2.0° | 0.0° |
| N3 | C5 | C6 | H6 | 117.2° | 34.7° |
| N3 | C5 | N2 | H1 | 177.2° | 179.9° |
| N2 | C5 | N3 | C10 | 3.0° | 0.0° |
| C5 | N2 | C4 | H1 | 180.0° | 179.9° |
| C5 | N2 | C4 | C10 | 1.5° | 0.0° |
| C5 | N2 | C4 | C3 | 178.5° | 179.8° |
| N2 | C5 | C6 | H6 | 56.7° | 145.3° |
| N3 | C10 | C4 | N2 | 0.3° | 0.0° |
| N3 | C10 | C11 | C4 | 179.7° | 180.0° |
| N3 | C10 | C11 | C1 | 179.7° | 180.0° |
| N3 | C10 | C4 | C3 | 179.7° | 179.8° |
| N3 | C10 | C11 | H11 | 0.3° | 0.0° |
| N2 | C4 | C10 | C11 | 180.0° | 180.0° |
| N2 | C4 | C10 | C3 | 180.0° | 179.8° |
| N2 | C4 | C3 | C2 | 180.0° | 180.0° |
| N2 | C4 | C3 | H3 | 0.0° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C15 | C16 | C17 | C12 | 0.4° | 0.6° |
| C16 | C15 | C14 | C13 | 0.3° | 0.1° |
| C16 | C15 | C14 | H14 | 179.8° | 179.9° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.4° |
| C16 | C17 | C12 | H17 | 180.0° | 179.4° |
| C16 | C17 | C12 | C13 | 0.5° | 0.6° |
| C16 | C17 | C12 | S1 | 180.0° | 179.7° |
| C17 | C16 | C15 | H15 | 180.0° | 179.7° |
| C10 | C11 | C1 | H11 | 180.0° | 179.9° |
| C11 | C10 | C4 | C3 | 0.1° | 0.2° |
| C10 | C11 | C1 | N1 | 179.4° | 179.9° |
| C10 | C11 | C1 | C2 | 0.2° | 0.3° |
| C4 | C10 | C11 | C1 | 0.0° | 0.0° |
| C10 | C4 | C3 | C2 | 0.1° | 0.2° |
| C4 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C4 | C3 | H3 | 179.9° | 179.7° |
| C10 | C4 | N2 | H1 | 178.5° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C17 | C12 | C13 | C14 | 0.3° | 0.4° |
| C17 | C12 | S1 | O2 | 51.0° | 156.2° |
| C17 | C12 | C13 | S1 | 179.5° | 179.7° |
| C17 | C12 | S1 | N1 | 174.8° | 90.3° |
| C17 | C12 | S1 | O1 | 66.4° | 23.2° |
| C17 | C12 | C13 | H13 | 179.7° | 179.8° |
| C12 | C17 | C16 | H16 | 179.6° | 179.7° |
| C11 | C1 | N1 | C2 | 179.3° | 179.7° |
| C11 | C1 | N1 | S1 | 8.8° | 134.7° |
| C11 | C1 | C2 | C3 | 0.2° | 0.2° |
| C11 | C1 | C2 | H2 | 179.8° | 179.7° |
| C11 | C1 | N1 | HN1 | 130.9° | 45.3° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | N2 | H1 | 1.5° | 0.2° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | S1 | 179.8° | 180.0° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| O2 | S1 | C12 | C13 | 129.5° | 23.5° |
| O2 | S1 | C12 | N1 | 123.8° | 113.6° |
| O2 | S1 | C12 | O1 | 117.4° | 132.9° |
| O2 | S1 | N1 | C1 | 44.0° | 178.6° |
| O2 | S1 | N1 | O1 | 117.9° | 132.9° |
| O2 | S1 | N1 | HN1 | 166.1° | 1.4° |
| C13 | C12 | S1 | N1 | 5.7° | 90.1° |
| C13 | C12 | S1 | O1 | 113.1° | 156.5° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C13 | C12 | C17 | H17 | 179.5° | 180.0° |
| C12 | S1 | N1 | C1 | 79.7° | 65.0° |
| C12 | S1 | N1 | O1 | 118.5° | 113.5° |
| S1 | C12 | C13 | H13 | 0.2° | 0.1° |
| S1 | C12 | C17 | H17 | 0.0° | 0.3° |
| C12 | S1 | N1 | HN1 | 42.4° | 115.0° |
| C1 | N1 | S1 | HN1 | 122.1° | 180.0° |
| C1 | N1 | S1 | O1 | 161.8° | 48.5° |
| N1 | C1 | C2 | C3 | 179.5° | 179.9° |
| N1 | C1 | C11 | H11 | 0.6° | 0.1° |
| N1 | C1 | C2 | H2 | 0.5° | 0.0° |
| C2 | C1 | N1 | S1 | 172.0° | 45.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | C11 | H11 | 179.9° | 179.8° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C1 | N1 | HN1 | 49.9° | 135.0° |
| O1 | S1 | N1 | HN1 | 76.0° | 131.5° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
| H14 | C14 | C15 | H15 | 0.2° | 0.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.1° |
| H16 | C16 | C17 | H17 | 0.4° | 0.3° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| H6 | C6 | C7 | H72 | 3.2° | 156.2° |
| H6 | C6 | C7 | H71 | 130.0° | 25.4° |
| H6 | C6 | C9 | H91 | 130.0° | 25.3° |
| H6 | C6 | C9 | H92 | 3.2° | 156.2° |
| H72 | C7 | C8 | H81 | 129.2° | 25.4° |
| H72 | C7 | C8 | H82 | 2.2° | 156.3° |
| H71 | C7 | C8 | H81 | 2.4° | 105.5° |
| H71 | C7 | C8 | H82 | 124.6° | 25.4° |
| H81 | C8 | C9 | H91 | 2.4° | 105.5° |
| H81 | C8 | C9 | H92 | 129.2° | 25.5° |
| H82 | C8 | C9 | H91 | 124.7° | 25.4° |
| H82 | C8 | C9 | H92 | 2.1° | 156.4° |
