63N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | N22 | doub | 1.31Å | 1.31Å | Aromatic |
| C21 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| N22 | N23 | sing | 1.40Å | 1.41Å | Aromatic |
| O26 | S25 | doub | 1.42Å | 1.42Å | |
| N17 | C16 | doub | 1.32Å | 1.33Å | Aromatic |
| N17 | C18 | sing | 1.33Å | 1.34Å | Aromatic |
| C20 | C18 | sing | 1.48Å | 1.49Å | |
| C20 | C24 | doub | 1.37Å | 1.36Å | Aromatic |
| N23 | S25 | sing | 1.66Å | 1.67Å | |
| N23 | C24 | sing | 1.35Å | 1.35Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | N19 | doub | 1.33Å | 1.34Å | Aromatic |
| S25 | C28 | sing | 1.81Å | 1.82Å | |
| S25 | O27 | doub | 1.42Å | 1.43Å | |
| C15 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| N19 | C14 | sing | 1.33Å | 1.35Å | Aromatic |
| C14 | N13 | sing | 1.39Å | 1.39Å | |
| N13 | C10 | sing | 1.39Å | 1.40Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N11 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | N4 | sing | 1.47Å | 1.48Å | |
| N11 | C12 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.41Å | 1.42Å | Aromatic |
| N4 | C5 | sing | 1.36Å | 1.37Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N6 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | N6 | doub | 1.30Å | 1.30Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| N13 | H11 | sing | 0.97Å | 1.00Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N22 | C21 | C20 | 108.2° | 108.1° |
| C21 | N22 | N23 | 108.6° | 108.5° |
| N22 | C21 | H14 | 125.9° | 125.9° |
| C21 | C20 | C18 | 128.1° | 126.3° |
| C21 | C20 | C24 | 107.0° | 107.5° |
| C20 | C21 | H14 | 125.9° | 126.0° |
| N22 | N23 | S25 | 127.3° | 125.9° |
| N22 | N23 | C24 | 107.7° | 108.3° |
| O26 | S25 | N23 | 103.1° | 104.3° |
| O26 | S25 | C28 | 110.4° | 110.6° |
| O26 | S25 | O27 | 121.6° | 121.0° |
| C16 | N17 | C18 | 121.4° | 121.0° |
| N17 | C16 | C15 | 119.9° | 119.3° |
| N17 | C16 | H13 | 120.0° | 120.3° |
| N17 | C18 | C20 | 119.4° | 119.2° |
| N17 | C18 | N19 | 120.6° | 121.6° |
| C18 | C20 | C24 | 124.7° | 126.2° |
| C20 | C18 | N19 | 120.0° | 119.2° |
| C20 | C24 | N23 | 108.4° | 107.6° |
| C20 | C24 | H15 | 125.8° | 126.2° |
| S25 | N23 | C24 | 125.0° | 125.9° |
| N23 | S25 | C28 | 105.4° | 104.5° |
| N23 | S25 | O27 | 104.6° | 104.3° |
| N23 | C24 | H15 | 125.8° | 126.2° |
| C16 | C15 | C14 | 118.0° | 118.5° |
| C16 | C15 | H12 | 121.0° | 120.8° |
| C15 | C16 | H13 | 120.1° | 120.4° |
| C18 | N19 | C14 | 121.1° | 120.6° |
| C28 | S25 | O27 | 110.1° | 110.6° |
| S25 | C28 | C29 | 117.8° | 117.5° |
| S25 | C28 | C30 | 118.3° | 117.5° |
| S25 | C28 | H16 | 113.7° | 115.6° |
| C15 | C14 | N19 | 119.0° | 119.1° |
| C15 | C14 | N13 | 118.0° | 120.5° |
| C14 | C15 | H12 | 121.0° | 120.7° |
| C29 | C28 | C30 | 59.9° | 60.0° |
| C28 | C29 | C30 | 60.0° | 60.0° |
| C29 | C28 | H16 | 118.5° | 117.5° |
| C28 | C29 | H17 | 120.0° | 117.5° |
| C28 | C29 | H18 | 120.0° | 117.5° |
| C28 | C30 | C29 | 60.1° | 60.0° |
| C30 | C28 | H16 | 118.5° | 117.5° |
| C28 | C30 | H19 | 120.0° | 117.5° |
| C28 | C30 | H20 | 120.0° | 117.5° |
| C30 | C29 | H17 | 120.0° | 117.5° |
| C30 | C29 | H18 | 120.0° | 117.5° |
| C29 | C30 | H19 | 120.0° | 117.5° |
| C29 | C30 | H20 | 120.0° | 117.5° |
| N19 | C14 | N13 | 123.0° | 120.4° |
| C14 | N13 | C10 | 127.9° | 120.1° |
| C14 | N13 | H11 | 116.1° | 120.0° |
| N13 | C10 | C9 | 122.2° | 119.5° |
| N13 | C10 | N11 | 117.5° | 119.4° |
| C10 | N13 | H11 | 116.0° | 120.0° |
| C10 | C9 | C8 | 119.6° | 118.8° |
| C9 | C10 | N11 | 120.0° | 121.1° |
| C10 | C9 | H2 | 120.2° | 120.6° |
| C9 | C8 | N4 | 135.0° | 135.2° |
| C9 | C8 | C7 | 118.7° | 118.7° |
| C8 | C9 | H2 | 120.2° | 120.6° |
| C10 | N11 | C12 | 122.6° | 122.3° |
| C3 | C2 | C1 | 110.9° | 109.5° |
| C3 | C2 | N4 | 109.9° | 109.4° |
| C2 | C3 | H4 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C3 | C2 | H10 | 107.3° | 109.5° |
| C1 | C2 | N4 | 113.3° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.4° | 109.5° |
| C1 | C2 | H10 | 107.3° | 109.5° |
| C2 | N4 | C8 | 125.0° | 126.3° |
| C2 | N4 | C5 | 128.3° | 126.4° |
| N4 | C2 | H10 | 108.0° | 109.5° |
| N11 | C12 | C7 | 120.8° | 120.4° |
| N11 | C12 | H3 | 119.6° | 119.8° |
| N4 | C8 | C7 | 106.3° | 106.1° |
| C8 | N4 | C5 | 106.6° | 107.3° |
| C8 | C7 | C12 | 118.2° | 118.8° |
| C8 | C7 | N6 | 107.0° | 106.8° |
| N4 | C5 | N6 | 110.8° | 110.1° |
| N4 | C5 | H1 | 124.6° | 124.9° |
| C12 | C7 | N6 | 134.8° | 134.4° |
| C7 | C12 | H3 | 119.6° | 119.8° |
| C7 | N6 | C5 | 109.2° | 109.6° |
| N6 | C5 | H1 | 124.6° | 124.9° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.4° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H17 | C29 | H18 | 109.5° | 115.6° |
| H19 | C30 | H20 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N22 | C21 | C20 | H14 | 180.0° | 180.0° |
| N22 | C21 | C20 | C18 | 177.2° | 180.0° |
| N22 | C21 | C20 | C24 | 1.6° | 0.3° |
| C21 | N22 | N23 | S25 | 179.2° | 180.0° |
| C21 | N22 | N23 | C24 | 0.2° | 0.3° |
| C20 | C21 | N22 | N23 | 1.1° | 0.0° |
| C21 | C20 | C18 | N17 | 21.6° | 179.7° |
| C21 | C20 | C18 | C24 | 174.9° | 179.7° |
| C21 | C20 | C24 | N23 | 1.5° | 0.4° |
| C21 | C20 | C18 | N19 | 160.9° | 0.5° |
| C21 | C20 | C24 | H15 | 178.5° | 179.8° |
| N22 | N23 | S25 | O26 | 19.5° | 153.9° |
| N22 | N23 | C24 | C20 | 0.8° | 0.4° |
| N22 | N23 | S25 | C24 | 179.4° | 179.7° |
| N22 | N23 | S25 | C28 | 96.3° | 90.0° |
| N22 | N23 | S25 | O27 | 147.5° | 26.1° |
| N23 | N22 | C21 | H14 | 178.9° | 180.0° |
| N22 | N23 | C24 | H15 | 179.1° | 179.8° |
| O26 | S25 | N23 | C28 | 115.8° | 116.1° |
| O26 | S25 | N23 | O27 | 128.1° | 127.8° |
| O26 | S25 | N23 | C24 | 161.2° | 26.4° |
| O26 | S25 | C28 | O27 | 137.0° | 136.7° |
| O26 | S25 | C28 | C29 | 41.4° | 73.3° |
| O26 | S25 | C28 | C30 | 110.3° | 141.9° |
| O26 | S25 | C28 | H16 | 103.7° | 72.3° |
| C16 | N17 | C18 | C20 | 177.8° | 180.0° |
| N17 | C16 | C15 | H13 | 180.0° | 179.9° |
| C16 | N17 | C18 | N19 | 0.3° | 0.3° |
| N17 | C16 | C15 | C14 | 0.8° | 0.1° |
| N17 | C16 | C15 | H12 | 179.2° | 180.0° |
| N17 | C18 | C20 | N19 | 177.5° | 179.8° |
| N17 | C18 | C20 | C24 | 153.3° | 0.0° |
| C18 | N17 | C16 | C15 | 1.4° | 0.1° |
| N17 | C18 | N19 | C14 | 1.3° | 0.5° |
| C18 | N17 | C16 | H13 | 178.6° | 180.0° |
| C18 | C20 | C24 | N23 | 177.3° | 179.9° |
| C20 | C18 | N19 | C14 | 176.1° | 179.7° |
| C18 | C20 | C21 | H14 | 2.8° | 0.1° |
| C18 | C20 | C24 | H15 | 2.7° | 0.1° |
| C20 | C24 | N23 | S25 | 179.7° | 179.8° |
| C20 | C24 | N23 | H15 | 180.0° | 179.8° |
| C24 | C20 | C18 | N19 | 24.2° | 179.8° |
| C24 | C20 | C21 | H14 | 178.4° | 179.8° |
| N23 | S25 | C28 | O27 | 112.3° | 111.6° |
| N23 | S25 | C28 | C29 | 152.1° | 175.0° |
| N23 | S25 | C28 | C30 | 139.0° | 106.4° |
| S25 | N23 | C24 | H15 | 0.3° | 0.0° |
| N23 | S25 | C28 | H16 | 6.9° | 39.3° |
| C24 | N23 | S25 | C28 | 83.0° | 89.7° |
| C24 | N23 | S25 | O27 | 33.1° | 154.2° |
| C16 | C15 | C14 | H12 | 180.0° | 179.9° |
| C16 | C15 | C14 | N19 | 0.8° | 0.3° |
| C16 | C15 | C14 | N13 | 180.0° | 180.0° |
| C18 | N19 | C14 | C15 | 1.9° | 0.5° |
| C18 | N19 | C14 | N13 | 179.0° | 179.8° |
| S25 | C28 | C29 | C30 | 108.3° | 107.5° |
| S25 | C28 | C29 | H16 | 143.4° | 145.0° |
| S25 | C28 | C30 | H16 | 144.3° | 145.1° |
| S25 | C28 | C29 | H17 | 142.2° | 145.0° |
| S25 | C28 | C29 | H18 | 1.1° | 0.0° |
| S25 | C28 | C30 | H19 | 2.0° | 0.0° |
| S25 | C28 | C30 | H20 | 143.0° | 145.1° |
| O27 | S25 | C28 | C29 | 95.7° | 63.4° |
| O27 | S25 | C28 | C30 | 26.7° | 5.2° |
| O27 | S25 | C28 | H16 | 119.2° | 151.0° |
| C15 | C14 | N19 | N13 | 179.2° | 179.8° |
| C15 | C14 | N13 | C10 | 145.9° | 174.7° |
| C15 | C14 | N13 | H11 | 34.1° | 5.3° |
| C14 | C15 | C16 | H13 | 179.2° | 180.0° |
| C29 | C28 | C30 | H16 | 108.2° | 107.5° |
| C28 | C29 | C30 | H17 | 109.5° | 107.4° |
| C28 | C29 | C30 | H18 | 109.5° | 107.5° |
| C28 | C29 | H17 | H18 | 144.8° | 145.7° |
| C29 | C28 | C30 | H19 | 109.5° | 107.5° |
| C29 | C28 | C30 | H20 | 109.5° | 107.5° |
| C28 | C30 | H19 | H20 | 144.7° | 145.7° |
| C30 | C29 | H17 | H18 | 144.7° | 145.7° |
| C29 | C30 | H19 | H20 | 144.7° | 145.7° |
| N19 | C14 | N13 | C10 | 34.9° | 5.6° |
| N19 | C14 | N13 | H11 | 145.1° | 174.5° |
| N19 | C14 | C15 | H12 | 179.2° | 179.8° |
| C14 | N13 | C10 | H11 | 180.0° | 179.9° |
| C14 | N13 | C10 | C9 | 25.8° | 174.7° |
| C14 | N13 | C10 | N11 | 159.7° | 5.2° |
| N13 | C14 | C15 | H12 | 0.0° | 0.1° |
| N13 | C10 | C9 | N11 | 174.5° | 180.0° |
| N13 | C10 | C9 | C8 | 178.6° | 180.0° |
| N13 | C10 | N11 | C12 | 176.7° | 179.6° |
| N13 | C10 | C9 | H2 | 1.4° | 0.0° |
| C10 | C9 | C8 | H2 | 180.0° | 180.0° |
| C9 | C10 | N11 | C12 | 1.9° | 0.4° |
| C10 | C9 | C8 | N4 | 177.9° | 180.0° |
| C10 | C9 | C8 | C7 | 3.0° | 0.3° |
| C9 | C10 | N13 | H11 | 154.2° | 5.2° |
| C8 | C9 | C10 | N11 | 4.1° | 0.0° |
| C9 | C8 | N4 | C2 | 2.1° | 0.0° |
| C9 | C8 | N4 | C7 | 179.1° | 179.8° |
| C9 | C8 | N4 | C5 | 179.8° | 180.0° |
| C9 | C8 | C7 | C12 | 0.2° | 0.1° |
| C9 | C8 | C7 | N6 | 179.3° | 179.8° |
| C10 | N11 | C12 | C7 | 1.4° | 0.5° |
| N11 | C10 | C9 | H2 | 175.9° | 180.0° |
| C10 | N11 | C12 | H3 | 178.7° | 179.8° |
| N11 | C10 | N13 | H11 | 20.3° | 174.8° |
| C3 | C2 | C1 | N4 | 124.1° | 119.9° |
| C3 | C2 | C1 | H10 | 116.9° | 120.0° |
| C3 | C2 | N4 | H10 | 116.7° | 120.0° |
| C3 | C2 | N4 | C8 | 93.3° | 120.0° |
| C3 | C2 | N4 | C5 | 84.4° | 60.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C2 | C1 | H7 | 180.0° | 60.0° |
| C3 | C2 | C1 | H8 | 60.0° | 180.0° |
| C3 | C2 | C1 | H9 | 60.0° | 60.0° |
| C1 | C2 | N4 | H10 | 118.7° | 120.0° |
| C1 | C2 | N4 | C8 | 142.1° | 120.0° |
| C1 | C2 | N4 | C5 | 40.2° | 60.0° |
| C1 | C2 | C3 | H4 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 59.9° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 119.9° | 120.0° |
| C2 | N4 | C8 | C5 | 178.1° | 180.0° |
| C2 | N4 | C8 | C7 | 178.8° | 179.8° |
| C2 | N4 | C5 | N6 | 179.2° | 180.0° |
| C2 | N4 | C5 | H1 | 0.8° | 0.2° |
| N4 | C2 | C3 | H4 | 54.0° | 180.0° |
| N4 | C2 | C3 | H5 | 174.0° | 60.0° |
| N4 | C2 | C3 | H6 | 66.0° | 60.0° |
| N4 | C2 | C1 | H7 | 55.9° | 60.0° |
| N4 | C2 | C1 | H8 | 64.1° | 60.0° |
| N4 | C2 | C1 | H9 | 175.9° | 180.0° |
| N11 | C12 | C7 | C8 | 2.4° | 0.3° |
| N11 | C12 | C7 | H3 | 180.0° | 179.3° |
| N11 | C12 | C7 | N6 | 178.7° | 179.4° |
| N4 | C8 | C7 | C12 | 179.1° | 179.9° |
| N4 | C8 | C7 | N6 | 0.0° | 0.4° |
| C8 | N4 | C5 | N6 | 1.2° | 0.1° |
| C8 | N4 | C5 | H1 | 178.8° | 179.8° |
| N4 | C8 | C9 | H2 | 2.1° | 0.0° |
| C8 | N4 | C2 | H10 | 23.4° | 0.1° |
| C7 | C8 | N4 | C5 | 0.7° | 0.3° |
| C8 | C7 | C12 | N6 | 178.9° | 179.6° |
| C8 | C7 | N6 | C5 | 0.7° | 0.3° |
| C7 | C8 | C9 | H2 | 177.0° | 179.8° |
| C8 | C7 | C12 | H3 | 177.7° | 179.6° |
| N4 | C5 | N6 | C7 | 1.2° | 0.2° |
| N4 | C5 | N6 | H1 | 180.0° | 179.8° |
| C5 | N4 | C2 | H10 | 158.9° | 180.0° |
| C12 | C7 | N6 | C5 | 179.7° | 180.0° |
| C7 | N6 | C5 | H1 | 178.8° | 180.0° |
| N6 | C7 | C12 | H3 | 1.2° | 0.0° |
| H4 | C3 | H5 | H6 | 119.9° | 120.0° |
| H4 | C3 | C2 | H10 | 63.2° | 60.0° |
| H5 | C3 | C2 | H10 | 56.9° | 59.9° |
| H6 | C3 | C2 | H10 | 176.9° | 180.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H7 | C1 | C2 | H10 | 63.1° | 180.0° |
| H8 | C1 | C2 | H10 | 176.8° | 60.0° |
| H9 | C1 | C2 | H10 | 56.9° | 60.0° |
| H12 | C15 | C16 | H13 | 0.8° | 0.1° |
| H16 | C28 | C29 | H17 | 1.2° | 0.1° |
| H16 | C28 | C29 | H18 | 142.3° | 145.0° |
| H16 | C28 | C30 | H19 | 142.3° | 145.1° |
| H16 | C28 | C30 | H20 | 1.2° | 0.0° |
| H17 | C29 | C30 | H19 | 141.0° | 145.0° |
| H17 | C29 | C30 | H20 | 0.0° | 0.0° |
| H18 | C29 | C30 | H19 | 0.0° | 0.0° |
| H18 | C29 | C30 | H20 | 141.0° | 145.0° |
