7IH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | N17 | doub | 1.32Å | 1.32Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| N17 | C18 | sing | 1.32Å | 1.33Å | Aromatic |
| N20 | C18 | sing | 1.39Å | 1.40Å | |
| N20 | C21 | sing | 1.35Å | 1.35Å | |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C21 | sing | 1.51Å | 1.50Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | C25 | sing | 1.53Å | 1.53Å | |
| C21 | O22 | doub | 1.21Å | 1.21Å | |
| C19 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C12 | sing | 1.48Å | 1.47Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | N11 | doub | 1.32Å | 1.30Å | Aromatic |
| C13 | C9 | doub | 1.36Å | 1.36Å | Aromatic |
| N11 | N10 | sing | 1.28Å | 1.27Å | Aromatic |
| C9 | N10 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C7 | sing | 1.47Å | 1.47Å | |
| O8 | C7 | doub | 1.22Å | 1.21Å | |
| N10 | C4 | sing | 1.47Å | 1.46Å | |
| C7 | N6 | sing | 1.36Å | 1.35Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| N6 | C5 | sing | 1.46Å | 1.46Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| N20 | H20 | sing | 0.97Å | 1.00Å | |
| N6 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N17 | C16 | C15 | 121.0° | 120.9° |
| C16 | N17 | C18 | 122.9° | 121.9° |
| N17 | C16 | H12 | 119.5° | 119.5° |
| C16 | C15 | C14 | 117.9° | 119.2° |
| C16 | C15 | H11 | 121.0° | 120.3° |
| C15 | C16 | H12 | 119.5° | 119.6° |
| N17 | C18 | N20 | 118.0° | 119.7° |
| N17 | C18 | C19 | 120.0° | 120.7° |
| C18 | N20 | C21 | 127.3° | 120.0° |
| N20 | C18 | C19 | 121.9° | 119.6° |
| C18 | N20 | H20 | 116.4° | 120.1° |
| N20 | C21 | C23 | 118.1° | 120.0° |
| N20 | C21 | O22 | 122.7° | 120.0° |
| C21 | N20 | H20 | 116.3° | 120.0° |
| C18 | C19 | C14 | 118.1° | 119.0° |
| C18 | C19 | H13 | 120.9° | 120.5° |
| C15 | C14 | C19 | 120.1° | 118.3° |
| C15 | C14 | C12 | 120.1° | 120.9° |
| C14 | C15 | H11 | 121.0° | 120.4° |
| C21 | C23 | C24 | 112.6° | 117.5° |
| C21 | C23 | C25 | 120.0° | 117.5° |
| C23 | C21 | O22 | 119.2° | 120.0° |
| C21 | C23 | H15 | 117.5° | 115.5° |
| C24 | C23 | C25 | 60.0° | 60.0° |
| C23 | C24 | C25 | 59.9° | 60.0° |
| C24 | C23 | H15 | 116.8° | 117.5° |
| C23 | C24 | H16 | 120.0° | 117.5° |
| C23 | C24 | H17 | 120.0° | 117.5° |
| C23 | C25 | C24 | 60.1° | 60.0° |
| C25 | C23 | H15 | 116.8° | 117.5° |
| C23 | C25 | H18 | 120.0° | 117.5° |
| C23 | C25 | H19 | 120.0° | 117.5° |
| C19 | C14 | C12 | 119.8° | 120.9° |
| C14 | C19 | H13 | 120.9° | 120.5° |
| C14 | C12 | C13 | 128.3° | 126.2° |
| C14 | C12 | N11 | 123.2° | 126.2° |
| C25 | C24 | H16 | 120.0° | 117.5° |
| C25 | C24 | H17 | 120.0° | 117.5° |
| C24 | C25 | H18 | 120.0° | 117.5° |
| C24 | C25 | H19 | 120.0° | 117.4° |
| C13 | C12 | N11 | 108.5° | 107.7° |
| C12 | C13 | C9 | 103.9° | 105.0° |
| C12 | C13 | H4 | 128.0° | 127.5° |
| C12 | N11 | N10 | 110.6° | 110.9° |
| C13 | C9 | N10 | 107.3° | 107.2° |
| C13 | C9 | C7 | 131.5° | 131.6° |
| C9 | C13 | H4 | 128.1° | 127.5° |
| N11 | N10 | C9 | 109.7° | 109.2° |
| N11 | N10 | C4 | 126.1° | 129.8° |
| N10 | C9 | C7 | 121.2° | 121.2° |
| C9 | N10 | C4 | 124.1° | 121.0° |
| C9 | C7 | O8 | 121.6° | 121.9° |
| C9 | C7 | N6 | 116.8° | 116.2° |
| O8 | C7 | N6 | 121.6° | 121.9° |
| N10 | C4 | C2 | 104.9° | 109.6° |
| N10 | C4 | C5 | 112.1° | 109.3° |
| N10 | C4 | H1 | 109.5° | 109.5° |
| C7 | N6 | C5 | 124.5° | 121.7° |
| C7 | N6 | H21 | 117.8° | 119.1° |
| C1 | C2 | C4 | 111.3° | 109.5° |
| C1 | C2 | C3 | 112.0° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.4° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C1 | C2 | H14 | 107.1° | 109.5° |
| C4 | C2 | C3 | 112.2° | 109.4° |
| C2 | C4 | C5 | 113.1° | 109.5° |
| C2 | C4 | H1 | 108.4° | 109.5° |
| C4 | C2 | H14 | 106.9° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| C3 | C2 | H14 | 107.0° | 109.5° |
| C4 | C5 | N6 | 116.9° | 112.7° |
| C5 | C4 | H1 | 108.6° | 109.5° |
| C4 | C5 | H2 | 107.6° | 108.8° |
| C4 | C5 | H3 | 107.6° | 108.8° |
| N6 | C5 | H2 | 107.6° | 108.8° |
| N6 | C5 | H3 | 107.6° | 108.7° |
| C5 | N6 | H21 | 117.8° | 119.2° |
| H2 | C5 | H3 | 109.5° | 108.8° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H16 | C24 | H17 | 109.5° | 115.6° |
| H18 | C25 | H19 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | C16 | C15 | H12 | 180.0° | 180.0° |
| C16 | N17 | C18 | N20 | 178.6° | 179.7° |
| C16 | N17 | C18 | C19 | 1.3° | 0.3° |
| N17 | C16 | C15 | C14 | 0.2° | 0.1° |
| N17 | C16 | C15 | H11 | 179.9° | 180.0° |
| C15 | C16 | N17 | C18 | 0.8° | 0.3° |
| C16 | C15 | C14 | H11 | 180.0° | 179.9° |
| C16 | C15 | C14 | C19 | 0.7° | 0.3° |
| C16 | C15 | C14 | C12 | 178.6° | 180.0° |
| N17 | C18 | N20 | C19 | 177.2° | 180.0° |
| N17 | C18 | N20 | C21 | 174.2° | 5.1° |
| N17 | C18 | C19 | C14 | 0.7° | 0.0° |
| C18 | N17 | C16 | H12 | 179.1° | 179.7° |
| N17 | C18 | C19 | H13 | 179.3° | 180.0° |
| N17 | C18 | N20 | H20 | 5.8° | 174.9° |
| C18 | N20 | C21 | H20 | 180.0° | 179.9° |
| C18 | N20 | C21 | C23 | 177.6° | 174.9° |
| C18 | N20 | C21 | O22 | 1.0° | 5.1° |
| N20 | C18 | C19 | C14 | 177.9° | 180.0° |
| N20 | C18 | C19 | H13 | 2.1° | 0.0° |
| C21 | N20 | C18 | C19 | 8.6° | 174.9° |
| N20 | C21 | C23 | O22 | 178.6° | 179.9° |
| N20 | C21 | C23 | C24 | 128.0° | 180.0° |
| N20 | C21 | C23 | C25 | 164.6° | 111.3° |
| N20 | C21 | C23 | H15 | 12.0° | 34.3° |
| C18 | C19 | C14 | C15 | 0.3° | 0.3° |
| C18 | C19 | C14 | H13 | 180.0° | 180.0° |
| C18 | C19 | C14 | C12 | 178.1° | 180.0° |
| C19 | C18 | N20 | H20 | 171.4° | 5.1° |
| C15 | C14 | C19 | C12 | 177.9° | 179.7° |
| C15 | C14 | C12 | C13 | 15.2° | 5.0° |
| C15 | C14 | C12 | N11 | 162.5° | 175.0° |
| C14 | C15 | C16 | H12 | 179.8° | 180.0° |
| C15 | C14 | C19 | H13 | 179.8° | 179.7° |
| C21 | C23 | C24 | C25 | 112.7° | 107.5° |
| C21 | C23 | C24 | H15 | 140.4° | 145.0° |
| C21 | C23 | C25 | H15 | 152.8° | 145.0° |
| C21 | C23 | C24 | H16 | 137.9° | 145.0° |
| C21 | C23 | C24 | H17 | 3.2° | 0.1° |
| C21 | C23 | C25 | H18 | 9.1° | 0.1° |
| C21 | C23 | C25 | H19 | 150.1° | 145.1° |
| C23 | C21 | N20 | H20 | 2.4° | 5.0° |
| C24 | C23 | C25 | H15 | 106.9° | 107.5° |
| C24 | C23 | C21 | O22 | 50.6° | 0.0° |
| C23 | C24 | C25 | H16 | 109.5° | 107.5° |
| C23 | C24 | C25 | H17 | 109.4° | 107.5° |
| C23 | C24 | H16 | H17 | 144.8° | 145.7° |
| C24 | C23 | C25 | H18 | 109.5° | 107.5° |
| C24 | C23 | C25 | H19 | 109.5° | 107.4° |
| C25 | C23 | C21 | O22 | 16.8° | 68.6° |
| C23 | C25 | H18 | H19 | 144.7° | 145.8° |
| O22 | C21 | C23 | H15 | 169.4° | 145.7° |
| O22 | C21 | N20 | H20 | 179.0° | 174.9° |
| C19 | C14 | C12 | C13 | 166.9° | 175.3° |
| C19 | C14 | C12 | N11 | 15.4° | 4.7° |
| C19 | C14 | C15 | H11 | 179.3° | 179.8° |
| C14 | C12 | C13 | N11 | 178.0° | 180.0° |
| C14 | C12 | C13 | C9 | 178.9° | 180.0° |
| C14 | C12 | N11 | N10 | 179.9° | 180.0° |
| C14 | C12 | C13 | H4 | 1.1° | 0.0° |
| C12 | C14 | C15 | H11 | 1.5° | 0.1° |
| C12 | C14 | C19 | H13 | 1.9° | 0.0° |
| C25 | C24 | H16 | H17 | 144.7° | 145.6° |
| C24 | C25 | H18 | H19 | 144.7° | 145.6° |
| C12 | C13 | C9 | H4 | 180.0° | 179.9° |
| C13 | C12 | N11 | N10 | 1.8° | 0.0° |
| C12 | C13 | C9 | N10 | 0.1° | 0.0° |
| C12 | C13 | C9 | C7 | 179.9° | 180.0° |
| N11 | C12 | C13 | C9 | 1.0° | 0.0° |
| C12 | N11 | N10 | C9 | 1.9° | 0.0° |
| C12 | N11 | N10 | C4 | 179.0° | 180.0° |
| N11 | C12 | C13 | H4 | 179.0° | 179.9° |
| C13 | C9 | N10 | N11 | 1.2° | 0.0° |
| C13 | C9 | N10 | C7 | 179.8° | 180.0° |
| C13 | C9 | C7 | O8 | 9.1° | 13.7° |
| C13 | C9 | N10 | C4 | 178.4° | 180.0° |
| C13 | C9 | C7 | N6 | 172.0° | 166.3° |
| N11 | N10 | C9 | C4 | 177.2° | 180.0° |
| N11 | N10 | C9 | C7 | 179.0° | 180.0° |
| N11 | N10 | C4 | C2 | 71.0° | 90.3° |
| N11 | N10 | C4 | C5 | 165.8° | 149.8° |
| N11 | N10 | C4 | H1 | 45.2° | 29.8° |
| N10 | C9 | C7 | O8 | 171.1° | 166.3° |
| N10 | C9 | C7 | N6 | 7.7° | 13.7° |
| C9 | N10 | C4 | C2 | 105.8° | 89.7° |
| C9 | N10 | C4 | C5 | 17.4° | 30.2° |
| C9 | N10 | C4 | H1 | 138.1° | 150.2° |
| N10 | C9 | C13 | H4 | 179.9° | 180.0° |
| C9 | C7 | O8 | N6 | 178.8° | 180.0° |
| C7 | C9 | N10 | C4 | 1.8° | 0.0° |
| C9 | C7 | N6 | C5 | 0.7° | 7.1° |
| C7 | C9 | C13 | H4 | 0.1° | 0.0° |
| C9 | C7 | N6 | H21 | 179.3° | 172.9° |
| O8 | C7 | N6 | C5 | 179.5° | 172.9° |
| O8 | C7 | N6 | H21 | 0.5° | 7.1° |
| N10 | C4 | C2 | C1 | 62.0° | 179.8° |
| N10 | C4 | C2 | C5 | 122.5° | 119.8° |
| N10 | C4 | C2 | H1 | 116.9° | 120.1° |
| N10 | C4 | C2 | C3 | 171.6° | 60.2° |
| N10 | C4 | C5 | H1 | 121.2° | 120.0° |
| N10 | C4 | C5 | N6 | 23.9° | 47.7° |
| N10 | C4 | C5 | H2 | 145.0° | 168.5° |
| N10 | C4 | C5 | H3 | 97.1° | 73.1° |
| N10 | C4 | C2 | H14 | 54.6° | 59.8° |
| C7 | N6 | C5 | C4 | 17.1° | 38.6° |
| C7 | N6 | C5 | H21 | 180.0° | 180.0° |
| C7 | N6 | C5 | H2 | 138.2° | 159.4° |
| C7 | N6 | C5 | H3 | 103.9° | 82.2° |
| C1 | C2 | C4 | C3 | 126.4° | 120.0° |
| C1 | C2 | C4 | H14 | 116.6° | 120.0° |
| C1 | C2 | C3 | H14 | 117.0° | 120.0° |
| C1 | C2 | C4 | C5 | 60.5° | 60.0° |
| C1 | C2 | C4 | H1 | 178.9° | 60.1° |
| C1 | C2 | C3 | H5 | 180.0° | 59.9° |
| C1 | C2 | C3 | H6 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 59.9° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C4 | C2 | C3 | H14 | 117.0° | 119.9° |
| C2 | C4 | C5 | H1 | 120.4° | 120.0° |
| C2 | C4 | C5 | N6 | 94.5° | 72.4° |
| C2 | C4 | C5 | H2 | 26.6° | 48.5° |
| C2 | C4 | C5 | H3 | 144.5° | 166.9° |
| C4 | C2 | C3 | H5 | 54.0° | 180.0° |
| C4 | C2 | C3 | H6 | 66.0° | 60.0° |
| C4 | C2 | C3 | H7 | 174.0° | 60.1° |
| C4 | C2 | C1 | H8 | 180.0° | 60.0° |
| C4 | C2 | C1 | H9 | 60.0° | 60.0° |
| C4 | C2 | C1 | H10 | 60.0° | 180.0° |
| C3 | C2 | C4 | C5 | 65.8° | 180.0° |
| C3 | C2 | C4 | H1 | 54.7° | 60.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 119.9° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C3 | C2 | C1 | H8 | 53.5° | 60.0° |
| C3 | C2 | C1 | H9 | 66.5° | 180.0° |
| C3 | C2 | C1 | H10 | 173.5° | 60.0° |
| C4 | C5 | N6 | H2 | 121.1° | 120.8° |
| C4 | C5 | N6 | H3 | 121.1° | 120.8° |
| C4 | C5 | H2 | H3 | 116.6° | 118.4° |
| C5 | C4 | C2 | H14 | 177.1° | 60.0° |
| C4 | C5 | N6 | H21 | 162.9° | 141.4° |
| N6 | C5 | C4 | H1 | 145.1° | 167.6° |
| N6 | C5 | H2 | H3 | 116.6° | 118.3° |
| H1 | C4 | C5 | H2 | 93.8° | 71.5° |
| H1 | C4 | C5 | H3 | 24.0° | 46.9° |
| H1 | C4 | C2 | H14 | 62.3° | 179.9° |
| H2 | C5 | N6 | H21 | 41.8° | 20.5° |
| H3 | C5 | N6 | H21 | 76.1° | 97.8° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H5 | C3 | C2 | H14 | 63.0° | 60.1° |
| H6 | C3 | C2 | H14 | 177.0° | 60.0° |
| H7 | C3 | C2 | H14 | 57.1° | 180.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.1° |
| H8 | C1 | C2 | H14 | 63.5° | 180.0° |
| H9 | C1 | C2 | H14 | 176.5° | 60.0° |
| H10 | C1 | C2 | H14 | 56.5° | 60.0° |
| H11 | C15 | C16 | H12 | 0.1° | 0.1° |
| H15 | C23 | C24 | H16 | 2.5° | 0.0° |
| H15 | C23 | C24 | H17 | 143.6° | 145.1° |
| H15 | C23 | C25 | H18 | 143.6° | 145.0° |
| H15 | C23 | C25 | H19 | 2.6° | 0.1° |
| H16 | C24 | C25 | H18 | 141.0° | 144.9° |
| H16 | C24 | C25 | H19 | 0.0° | 0.0° |
| H17 | C24 | C25 | H18 | 0.1° | 0.1° |
| H17 | C24 | C25 | H19 | 141.1° | 145.0° |
