66P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.39Å | Aromatic |
| C12 | N3 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | N4 | sing | 1.36Å | 1.40Å | Aromatic |
| N3 | C11 | sing | 1.37Å | 1.36Å | Aromatic |
| N4 | C11 | doub | 1.31Å | 1.32Å | Aromatic |
| C11 | C1 | sing | 1.47Å | 1.52Å | |
| O | C | doub | 1.22Å | 1.23Å | |
| C1 | C | sing | 1.41Å | 1.45Å | |
| C1 | C2 | doub | 1.40Å | 1.44Å | |
| C | N | sing | 1.35Å | 1.40Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | C5 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| N1 | C2 | sing | 1.38Å | 1.38Å | |
| N1 | C5 | sing | 1.46Å | 1.46Å | |
| C2 | C3 | sing | 1.41Å | 1.42Å | |
| N | C4 | sing | 1.36Å | 1.36Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | doub | 1.35Å | 1.35Å | |
| C8 | N2 | sing | 1.47Å | 1.49Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 1.01Å | 1.00Å | |
| N2 | H15 | sing | 1.01Å | 1.00Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 120.8° | 120.4° |
| C16 | C15 | C14 | 121.0° | 120.5° |
| C16 | C15 | H10 | 119.5° | 119.7° |
| C15 | C16 | H21 | 119.6° | 119.8° |
| C16 | C17 | C12 | 117.8° | 119.9° |
| C17 | C16 | H21 | 119.6° | 119.8° |
| C16 | C17 | H22 | 121.2° | 120.0° |
| C15 | C14 | C13 | 118.5° | 119.8° |
| C14 | C15 | H10 | 119.5° | 119.8° |
| C15 | C14 | H20 | 120.8° | 120.0° |
| C17 | C12 | C13 | 122.1° | 119.9° |
| C17 | C12 | N3 | 132.3° | 133.9° |
| C12 | C17 | H22 | 121.1° | 120.0° |
| C14 | C13 | C12 | 119.9° | 119.5° |
| C14 | C13 | N4 | 130.3° | 133.3° |
| C13 | C14 | H20 | 120.8° | 120.1° |
| C13 | C12 | N3 | 105.6° | 106.2° |
| C12 | C13 | N4 | 109.8° | 107.2° |
| C12 | N3 | C11 | 107.1° | 107.2° |
| C12 | N3 | H11 | 126.5° | 126.4° |
| C13 | N4 | C11 | 104.7° | 109.6° |
| N3 | C11 | N4 | 112.9° | 109.7° |
| N3 | C11 | C1 | 123.1° | 125.1° |
| C11 | N3 | H11 | 126.5° | 126.4° |
| N4 | C11 | C1 | 124.0° | 125.1° |
| C11 | C1 | C | 117.7° | 120.7° |
| C11 | C1 | C2 | 123.0° | 120.6° |
| O | C | C1 | 125.4° | 120.0° |
| O | C | N | 119.1° | 120.0° |
| C | C1 | C2 | 119.3° | 118.7° |
| C1 | C | N | 115.5° | 120.0° |
| C1 | C2 | N1 | 120.6° | 120.6° |
| C1 | C2 | C3 | 119.5° | 118.8° |
| C | N | C4 | 124.5° | 121.3° |
| C | N | H2 | 117.8° | 119.4° |
| C9 | C10 | C5 | 112.0° | 109.5° |
| C10 | C9 | C8 | 110.5° | 109.4° |
| C10 | C9 | H6 | 109.2° | 109.5° |
| C10 | C9 | H7 | 109.2° | 109.4° |
| C9 | C10 | H8 | 108.9° | 109.4° |
| C9 | C10 | H9 | 108.8° | 109.4° |
| C10 | C5 | N1 | 110.4° | 109.5° |
| C10 | C5 | C6 | 110.7° | 109.5° |
| C10 | C5 | H3 | 108.2° | 109.4° |
| C5 | C10 | H8 | 108.8° | 109.5° |
| C5 | C10 | H9 | 108.8° | 109.5° |
| C9 | C8 | N2 | 109.9° | 109.5° |
| C9 | C8 | C7 | 112.1° | 109.5° |
| C8 | C9 | H6 | 109.2° | 109.5° |
| C8 | C9 | H7 | 109.2° | 109.5° |
| C9 | C8 | H13 | 108.1° | 109.5° |
| C2 | N1 | C5 | 127.3° | 120.0° |
| N1 | C2 | C3 | 119.9° | 120.6° |
| C2 | N1 | H12 | 104.9° | 120.0° |
| N1 | C5 | C6 | 110.2° | 109.5° |
| N1 | C5 | H3 | 109.0° | 109.5° |
| C5 | N1 | H12 | 104.8° | 120.0° |
| C2 | C3 | C4 | 119.8° | 119.9° |
| C2 | C3 | H1 | 120.1° | 120.1° |
| N | C4 | C3 | 121.3° | 121.3° |
| N | C4 | H19 | 119.3° | 119.4° |
| C4 | N | H2 | 117.8° | 119.3° |
| C5 | C6 | C7 | 111.7° | 109.5° |
| C6 | C5 | H3 | 108.2° | 109.5° |
| C5 | C6 | H17 | 108.9° | 109.5° |
| C5 | C6 | H18 | 108.9° | 109.5° |
| C4 | C3 | H1 | 120.1° | 120.0° |
| C3 | C4 | H19 | 119.4° | 119.3° |
| N2 | C8 | C7 | 110.0° | 109.5° |
| N2 | C8 | H13 | 108.6° | 109.5° |
| C8 | N2 | H14 | 109.5° | 111.0° |
| C8 | N2 | H15 | 109.5° | 111.0° |
| C8 | C7 | C6 | 110.5° | 109.5° |
| C8 | C7 | H4 | 109.2° | 109.5° |
| C8 | C7 | H5 | 109.2° | 109.5° |
| C7 | C8 | H13 | 108.1° | 109.4° |
| C6 | C7 | H4 | 109.2° | 109.4° |
| C6 | C7 | H5 | 109.2° | 109.4° |
| C7 | C6 | H17 | 108.9° | 109.5° |
| C7 | C6 | H18 | 108.9° | 109.4° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H14 | N2 | H15 | 109.5° | 111.1° |
| H17 | C6 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H21 | 180.0° | 179.8° |
| C16 | C15 | C14 | H10 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 1.1° | 0.1° |
| C16 | C15 | C14 | C13 | 0.6° | 0.0° |
| C16 | C15 | C14 | H20 | 179.4° | 180.0° |
| C15 | C16 | C17 | H22 | 178.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.1° |
| C16 | C17 | C12 | H22 | 180.0° | 179.9° |
| C16 | C17 | C12 | C13 | 0.6° | 0.0° |
| C16 | C17 | C12 | N3 | 177.9° | 179.9° |
| C17 | C16 | C15 | H10 | 179.5° | 179.9° |
| C15 | C14 | C13 | H20 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 1.2° | 0.1° |
| C15 | C14 | C13 | N4 | 177.9° | 180.0° |
| C14 | C15 | C16 | H21 | 179.5° | 179.9° |
| C17 | C12 | C13 | C14 | 0.6° | 0.1° |
| C17 | C12 | C13 | N3 | 178.8° | 180.0° |
| C17 | C12 | C13 | N4 | 178.7° | 180.0° |
| C17 | C12 | N3 | C11 | 178.8° | 180.0° |
| C12 | C17 | C16 | H21 | 178.9° | 179.9° |
| C17 | C12 | N3 | H11 | 1.2° | 0.0° |
| C14 | C13 | C12 | N4 | 179.3° | 179.9° |
| C14 | C13 | C12 | N3 | 179.4° | 179.9° |
| C14 | C13 | N4 | C11 | 179.5° | 179.9° |
| C13 | C14 | C15 | H10 | 179.4° | 180.0° |
| C13 | C12 | N3 | C11 | 0.2° | 0.0° |
| C12 | C13 | N4 | C11 | 0.4° | 0.0° |
| C12 | C13 | C14 | H20 | 178.8° | 180.0° |
| C13 | C12 | C17 | H22 | 179.4° | 179.9° |
| C13 | C12 | N3 | H11 | 179.8° | 180.0° |
| N3 | C12 | C13 | N4 | 0.1° | 0.0° |
| C12 | N3 | C11 | H11 | 180.0° | 180.0° |
| C12 | N3 | C11 | N4 | 0.5° | 0.0° |
| C12 | N3 | C11 | C1 | 178.1° | 180.0° |
| N3 | C12 | C17 | H22 | 2.1° | 0.1° |
| C13 | N4 | C11 | N3 | 0.5° | 0.0° |
| C13 | N4 | C11 | C1 | 178.0° | 180.0° |
| N4 | C13 | C14 | H20 | 2.1° | 0.1° |
| N3 | C11 | N4 | C1 | 178.6° | 179.9° |
| N3 | C11 | C1 | C | 1.1° | 5.8° |
| N3 | C11 | C1 | C2 | 177.3° | 174.2° |
| N4 | C11 | C1 | C | 179.5° | 174.1° |
| N4 | C11 | C1 | C2 | 1.1° | 5.9° |
| N4 | C11 | N3 | H11 | 179.5° | 180.0° |
| C11 | C1 | C | O | 3.4° | 0.0° |
| C11 | C1 | C | C2 | 178.4° | 180.0° |
| C11 | C1 | C | N | 177.8° | 180.0° |
| C11 | C1 | C2 | N1 | 2.6° | 0.3° |
| C11 | C1 | C2 | C3 | 178.1° | 180.0° |
| C1 | C11 | N3 | H11 | 1.9° | 0.0° |
| O | C | C1 | N | 178.8° | 180.0° |
| O | C | C1 | C2 | 178.2° | 180.0° |
| O | C | N | C4 | 178.5° | 180.0° |
| O | C | N | H2 | 1.5° | 0.1° |
| C | C1 | C2 | N1 | 179.0° | 179.7° |
| C | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | C | N | C4 | 0.4° | 0.1° |
| C1 | C | N | H2 | 179.6° | 180.0° |
| C2 | C1 | C | N | 0.6° | 0.0° |
| C1 | C2 | N1 | C3 | 179.3° | 179.7° |
| C1 | C2 | N1 | C5 | 176.5° | 174.5° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H1 | 179.6° | 180.0° |
| C1 | C2 | N1 | H12 | 61.2° | 5.5° |
| C | N | C4 | H2 | 180.0° | 179.9° |
| C | N | C4 | C3 | 0.3° | 0.1° |
| C | N | C4 | H19 | 179.8° | 180.0° |
| C9 | C10 | C5 | H8 | 120.4° | 120.0° |
| C9 | C10 | C5 | H9 | 120.4° | 120.0° |
| C10 | C9 | C8 | H6 | 120.1° | 120.0° |
| C10 | C9 | C8 | H7 | 120.2° | 119.9° |
| C9 | C10 | C5 | N1 | 66.9° | 60.0° |
| C9 | C10 | C5 | C6 | 55.5° | 60.0° |
| C10 | C9 | C8 | N2 | 177.3° | 180.0° |
| C10 | C9 | C8 | C7 | 54.7° | 60.0° |
| C9 | C10 | C5 | H3 | 173.9° | 180.0° |
| C10 | C9 | H6 | H7 | 119.5° | 120.0° |
| C9 | C10 | H8 | H9 | 118.9° | 119.9° |
| C10 | C9 | C8 | H13 | 64.4° | 60.0° |
| C5 | C10 | C9 | C8 | 54.7° | 60.0° |
| C10 | C5 | N1 | C2 | 151.5° | 85.0° |
| C10 | C5 | N1 | C6 | 122.6° | 120.0° |
| C10 | C5 | N1 | H3 | 118.7° | 120.0° |
| C10 | C5 | C6 | H3 | 118.4° | 120.0° |
| C10 | C5 | C6 | C7 | 56.1° | 60.0° |
| C5 | C10 | C9 | H6 | 174.9° | 180.0° |
| C5 | C10 | C9 | H7 | 65.5° | 60.0° |
| C5 | C10 | H8 | H9 | 118.8° | 120.0° |
| C10 | C5 | N1 | H12 | 29.2° | 95.0° |
| C10 | C5 | C6 | H17 | 176.4° | 180.0° |
| C10 | C5 | C6 | H18 | 64.3° | 59.9° |
| C9 | C8 | N2 | C7 | 123.8° | 120.0° |
| C9 | C8 | N2 | H13 | 118.1° | 120.0° |
| C9 | C8 | C7 | H13 | 119.1° | 120.0° |
| C9 | C8 | C7 | C6 | 55.4° | 60.0° |
| C9 | C8 | C7 | H4 | 175.5° | 180.0° |
| C9 | C8 | C7 | H5 | 64.8° | 60.0° |
| C8 | C9 | H6 | H7 | 119.5° | 120.0° |
| C8 | C9 | C10 | H8 | 175.1° | 60.0° |
| C8 | C9 | C10 | H9 | 65.7° | 180.0° |
| C9 | C8 | N2 | H14 | 180.0° | 180.0° |
| C9 | C8 | N2 | H15 | 60.0° | 56.0° |
| C2 | N1 | C5 | H12 | 122.4° | 180.0° |
| C2 | N1 | C5 | C6 | 85.9° | 155.0° |
| N1 | C2 | C3 | C4 | 179.7° | 179.7° |
| N1 | C2 | C3 | H1 | 0.3° | 0.3° |
| C2 | N1 | C5 | H3 | 32.8° | 35.0° |
| C5 | N1 | C2 | C3 | 2.8° | 5.2° |
| N1 | C5 | C6 | H3 | 119.1° | 120.0° |
| N1 | C5 | C6 | C7 | 66.4° | 60.0° |
| N1 | C5 | C10 | H8 | 53.5° | 180.0° |
| N1 | C5 | C10 | H9 | 172.7° | 59.9° |
| N1 | C5 | C6 | H17 | 53.9° | 60.0° |
| N1 | C5 | C6 | H18 | 173.2° | 180.0° |
| C2 | C3 | C4 | N | 0.7° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C3 | C2 | N1 | H12 | 119.5° | 174.8° |
| C2 | C3 | C4 | H19 | 179.4° | 179.9° |
| N | C4 | C3 | H19 | 180.0° | 179.9° |
| N | C4 | C3 | H1 | 179.3° | 180.0° |
| C5 | C6 | C7 | C8 | 55.9° | 60.0° |
| C5 | C6 | C7 | H17 | 120.3° | 120.1° |
| C5 | C6 | C7 | H18 | 120.4° | 120.0° |
| C5 | C6 | C7 | H4 | 176.0° | 180.0° |
| C5 | C6 | C7 | H5 | 64.3° | 60.0° |
| C6 | C5 | C10 | H8 | 175.9° | 60.0° |
| C6 | C5 | C10 | H9 | 64.9° | 180.0° |
| C6 | C5 | N1 | H12 | 151.8° | 25.0° |
| C5 | C6 | H17 | H18 | 119.0° | 120.0° |
| C3 | C4 | N | H2 | 179.8° | 180.0° |
| N2 | C8 | C7 | H13 | 118.4° | 120.0° |
| N2 | C8 | C7 | C6 | 177.9° | 180.0° |
| N2 | C8 | C7 | H4 | 62.0° | 60.0° |
| N2 | C8 | C7 | H5 | 57.8° | 60.0° |
| N2 | C8 | C9 | H6 | 62.6° | 60.0° |
| N2 | C8 | C9 | H7 | 57.1° | 60.0° |
| C8 | N2 | H14 | H15 | 120.0° | 124.0° |
| C8 | C7 | C6 | H4 | 120.1° | 120.0° |
| C8 | C7 | C6 | H5 | 120.1° | 120.0° |
| C8 | C7 | H4 | H5 | 119.5° | 120.1° |
| C7 | C8 | C9 | H6 | 174.8° | 180.0° |
| C7 | C8 | C9 | H7 | 65.5° | 60.0° |
| C7 | C8 | N2 | H14 | 56.1° | 60.0° |
| C7 | C8 | N2 | H15 | 176.2° | 176.0° |
| C8 | C7 | C6 | H17 | 176.2° | 180.0° |
| C8 | C7 | C6 | H18 | 64.5° | 60.0° |
| C7 | C6 | C5 | H3 | 174.5° | 180.0° |
| C6 | C7 | H4 | H5 | 119.5° | 119.9° |
| C6 | C7 | C8 | H13 | 63.7° | 60.0° |
| C7 | C6 | H17 | H18 | 119.0° | 120.0° |
| H1 | C3 | C4 | H19 | 0.6° | 0.1° |
| H3 | C5 | C10 | H8 | 65.7° | 60.0° |
| H3 | C5 | C10 | H9 | 53.5° | 60.0° |
| H3 | C5 | N1 | H12 | 89.6° | 145.0° |
| H3 | C5 | C6 | H17 | 65.2° | 60.0° |
| H3 | C5 | C6 | H18 | 54.1° | 60.0° |
| H4 | C7 | C8 | H13 | 56.4° | 59.9° |
| H4 | C7 | C6 | H17 | 63.7° | 60.0° |
| H4 | C7 | C6 | H18 | 55.6° | 60.0° |
| H5 | C7 | C8 | H13 | 176.1° | 180.0° |
| H5 | C7 | C6 | H17 | 56.0° | 60.0° |
| H5 | C7 | C6 | H18 | 175.4° | 180.0° |
| H6 | C9 | C10 | H8 | 64.8° | 60.0° |
| H6 | C9 | C10 | H9 | 54.5° | 60.0° |
| H6 | C9 | C8 | H13 | 55.8° | 60.0° |
| H7 | C9 | C10 | H8 | 54.9° | 180.0° |
| H7 | C9 | C10 | H9 | 174.2° | 60.0° |
| H7 | C9 | C8 | H13 | 175.4° | 179.9° |
| H10 | C15 | C14 | H20 | 0.7° | 0.0° |
| H10 | C15 | C16 | H21 | 0.5° | 0.1° |
| H13 | C8 | N2 | H14 | 62.0° | 60.0° |
| H13 | C8 | N2 | H15 | 58.1° | 64.0° |
| H19 | C4 | N | H2 | 0.2° | 0.2° |
| H21 | C16 | C17 | H22 | 1.1° | 0.2° |
