ZSD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.47Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.34Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| C6 | N1 | sing | 1.47Å | 1.46Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| N2 | C7 | sing | 1.47Å | 1.46Å | |
| C4 | N2 | sing | 1.36Å | 1.35Å | Aromatic |
| N3 | N2 | sing | 1.39Å | 1.36Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | C8 | sing | 1.39Å | 1.38Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N4 | sing | 1.39Å | 1.36Å | |
| N5 | C10 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | N5 | sing | 1.32Å | 1.33Å | Aromatic |
| N6 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | N6 | sing | 1.33Å | 1.35Å | Aromatic |
| C12 | N | sing | 1.47Å | 1.47Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| C14 | N7 | doub | 1.30Å | 1.30Å | Aromatic |
| N7 | O | sing | 1.21Å | 1.42Å | Aromatic |
| O | C16 | sing | 1.34Å | 1.34Å | Aromatic |
| C16 | C13 | doub | 1.35Å | 1.35Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.48Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 111.1° | 111.0° |
| C | N | C12 | 111.0° | 111.0° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.4° |
| N | C1 | C2 | 116.0° | 109.5° |
| C1 | N | C12 | 113.0° | 111.0° |
| N | C1 | H4 | 107.8° | 109.4° |
| N | C1 | H3 | 107.8° | 109.5° |
| C1 | C2 | C3 | 128.7° | 125.9° |
| C1 | C2 | N3 | 119.9° | 125.8° |
| C2 | C1 | H4 | 107.8° | 109.5° |
| C2 | C1 | H3 | 107.8° | 109.5° |
| C2 | C3 | C4 | 105.5° | 107.8° |
| C3 | C2 | N3 | 111.4° | 108.3° |
| C2 | C3 | H5 | 127.2° | 126.1° |
| C3 | C4 | C5 | 132.4° | 128.5° |
| C3 | C4 | N2 | 106.4° | 107.9° |
| C4 | C3 | H5 | 127.3° | 126.1° |
| C4 | C5 | N1 | 112.4° | 108.1° |
| C5 | C4 | N2 | 121.3° | 123.6° |
| C4 | C5 | H7 | 108.7° | 109.8° |
| C4 | C5 | H6 | 108.7° | 109.8° |
| C5 | N1 | C6 | 114.9° | 111.1° |
| C5 | N1 | C8 | 122.4° | 111.0° |
| N1 | C5 | H7 | 108.7° | 109.7° |
| N1 | C5 | H6 | 108.7° | 109.8° |
| N1 | C6 | C7 | 110.2° | 109.7° |
| C6 | N1 | C8 | 119.5° | 111.0° |
| N1 | C6 | H9 | 109.3° | 109.4° |
| N1 | C6 | H8 | 109.3° | 109.5° |
| C6 | C7 | N2 | 109.8° | 108.3° |
| C6 | C7 | H11 | 109.4° | 109.7° |
| C6 | C7 | H10 | 109.4° | 109.7° |
| C7 | C6 | H9 | 109.3° | 109.4° |
| C7 | C6 | H8 | 109.3° | 109.4° |
| C7 | N2 | C4 | 123.7° | 123.6° |
| C7 | N2 | N3 | 123.7° | 128.5° |
| N2 | C7 | H11 | 109.4° | 109.7° |
| N2 | C7 | H10 | 109.4° | 109.7° |
| C4 | N2 | N3 | 112.7° | 108.0° |
| N2 | N3 | C2 | 104.1° | 108.0° |
| N1 | C8 | C9 | 121.5° | 120.5° |
| N1 | C8 | N6 | 116.5° | 120.5° |
| C8 | C9 | C10 | 117.7° | 118.3° |
| C9 | C8 | N6 | 121.9° | 119.0° |
| C8 | C9 | H12 | 121.2° | 120.9° |
| C9 | C10 | N4 | 121.9° | 120.5° |
| C9 | C10 | N5 | 121.0° | 119.0° |
| C10 | C9 | H12 | 121.2° | 120.8° |
| N4 | C10 | N5 | 117.2° | 120.5° |
| C10 | N4 | H14 | 109.5° | 120.0° |
| C10 | N4 | H13 | 109.5° | 120.0° |
| C10 | N5 | C11 | 116.5° | 120.9° |
| N5 | C11 | N6 | 128.0° | 121.9° |
| N5 | C11 | H15 | 116.0° | 119.1° |
| C11 | N6 | C8 | 114.9° | 120.9° |
| N6 | C11 | H15 | 116.0° | 119.0° |
| N | C12 | C13 | 113.8° | 109.5° |
| N | C12 | H16 | 108.3° | 109.5° |
| N | C12 | H17 | 108.4° | 109.5° |
| C12 | C13 | C14 | 125.6° | 128.0° |
| C12 | C13 | C16 | 129.2° | 128.0° |
| C13 | C12 | H16 | 108.4° | 109.4° |
| C13 | C12 | H17 | 108.4° | 109.5° |
| C13 | C14 | C15 | 128.5° | 126.8° |
| C13 | C14 | N7 | 111.1° | 106.4° |
| C14 | C13 | C16 | 105.1° | 104.0° |
| C15 | C14 | N7 | 120.4° | 126.8° |
| C14 | C15 | H20 | 109.5° | 109.4° |
| C14 | C15 | H19 | 109.5° | 109.5° |
| C14 | C15 | H18 | 109.5° | 109.4° |
| C14 | N7 | O | 105.9° | 111.6° |
| N7 | O | C16 | 108.4° | 111.6° |
| O | C16 | C13 | 109.4° | 106.4° |
| O | C16 | C17 | 116.5° | 126.8° |
| C13 | C16 | C17 | 134.0° | 126.8° |
| C16 | C17 | H21 | 109.5° | 109.5° |
| C16 | C17 | H23 | 109.5° | 109.4° |
| C16 | C17 | H22 | 109.5° | 109.4° |
| H11 | C7 | H10 | 109.4° | 109.7° |
| H4 | C1 | H3 | 109.5° | 109.4° |
| H7 | C5 | H6 | 109.5° | 109.7° |
| H9 | C6 | H8 | 109.5° | 109.4° |
| H14 | N4 | H13 | 109.5° | 120.0° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.4° |
| H20 | C15 | H19 | 109.4° | 109.5° |
| H20 | C15 | H18 | 109.4° | 109.5° |
| H19 | C15 | H18 | 109.5° | 109.5° |
| H21 | C17 | H23 | 109.5° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.5° |
| H23 | C17 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C12 | 125.5° | 124.0° |
| C | N | C1 | C2 | 25.2° | 66.0° |
| C | N | C12 | C13 | 49.5° | 66.0° |
| C | N | C1 | H4 | 146.2° | 174.0° |
| C | N | C1 | H3 | 95.7° | 54.0° |
| N | C | H1 | H | 120.0° | 120.0° |
| N | C | H1 | H2 | 120.0° | 119.9° |
| N | C | H | H2 | 120.0° | 119.9° |
| C | N | C12 | H16 | 170.1° | 174.0° |
| C | N | C12 | H17 | 71.1° | 54.0° |
| N | C1 | C2 | H4 | 120.9° | 119.9° |
| N | C1 | C2 | H3 | 121.0° | 120.1° |
| N | C1 | C2 | C3 | 93.6° | 95.0° |
| N | C1 | C2 | N3 | 85.7° | 85.0° |
| C1 | N | C12 | C13 | 175.0° | 170.0° |
| N | C1 | H4 | H3 | 117.1° | 120.0° |
| C1 | N | C | H1 | 180.0° | 59.9° |
| C1 | N | C | H | 60.0° | 180.0° |
| C1 | N | C | H2 | 60.0° | 60.0° |
| C1 | N | C12 | H16 | 64.3° | 50.0° |
| C1 | N | C12 | H17 | 54.4° | 69.9° |
| C1 | C2 | C3 | N3 | 179.3° | 179.9° |
| C1 | C2 | C3 | C4 | 178.9° | 180.0° |
| C1 | C2 | N3 | N2 | 179.0° | 179.9° |
| C2 | C1 | N | C12 | 100.3° | 170.0° |
| C2 | C1 | H4 | H3 | 117.0° | 120.0° |
| C1 | C2 | C3 | H5 | 1.1° | 0.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 179.0° | 179.9° |
| C2 | C3 | C4 | N2 | 0.3° | 0.1° |
| C3 | C2 | N3 | N2 | 0.4° | 0.1° |
| C3 | C2 | C1 | H4 | 27.3° | 145.0° |
| C3 | C2 | C1 | H3 | 145.5° | 25.0° |
| C3 | C4 | C5 | N2 | 179.2° | 180.0° |
| C3 | C4 | C5 | N1 | 175.4° | 164.4° |
| C3 | C4 | N2 | C7 | 179.8° | 179.7° |
| C3 | C4 | N2 | N3 | 0.1° | 0.2° |
| C4 | C3 | C2 | N3 | 0.4° | 0.0° |
| C3 | C4 | C5 | H7 | 54.9° | 44.8° |
| C3 | C4 | C5 | H6 | 64.2° | 75.9° |
| C4 | C5 | N1 | H7 | 120.4° | 119.6° |
| C4 | C5 | N1 | H6 | 120.4° | 119.7° |
| C4 | C5 | N1 | C6 | 35.0° | 50.0° |
| C5 | C4 | N2 | C7 | 0.8° | 0.2° |
| C5 | C4 | N2 | N3 | 179.3° | 179.9° |
| C4 | C5 | N1 | C8 | 124.7° | 174.0° |
| C4 | C5 | H7 | H6 | 118.6° | 120.8° |
| C5 | C4 | C3 | H5 | 1.0° | 0.0° |
| C5 | N1 | C6 | C8 | 160.3° | 124.0° |
| C5 | N1 | C6 | C7 | 60.8° | 70.7° |
| N1 | C5 | C4 | N2 | 3.9° | 15.7° |
| C5 | N1 | C8 | C9 | 175.6° | 56.1° |
| C5 | N1 | C8 | N6 | 2.8° | 124.2° |
| N1 | C5 | H7 | H6 | 118.7° | 120.7° |
| C5 | N1 | C6 | H9 | 179.2° | 49.3° |
| C5 | N1 | C6 | H8 | 59.4° | 169.2° |
| N1 | C6 | C7 | H9 | 120.1° | 120.0° |
| N1 | C6 | C7 | H8 | 120.1° | 120.1° |
| N1 | C6 | C7 | N2 | 52.3° | 49.8° |
| C6 | N1 | C8 | C9 | 16.8° | 179.8° |
| C6 | N1 | C8 | N6 | 161.5° | 0.1° |
| N1 | C6 | C7 | H11 | 67.7° | 69.8° |
| N1 | C6 | C7 | H10 | 172.4° | 169.6° |
| C6 | N1 | C5 | H7 | 155.4° | 169.6° |
| C6 | N1 | C5 | H6 | 85.5° | 69.8° |
| N1 | C6 | H9 | H8 | 119.7° | 119.9° |
| C6 | C7 | N2 | H11 | 120.1° | 119.7° |
| C6 | C7 | N2 | H10 | 120.1° | 119.7° |
| C6 | C7 | N2 | C4 | 23.6° | 16.5° |
| C6 | C7 | N2 | N3 | 156.3° | 163.4° |
| C7 | C6 | N1 | C8 | 99.5° | 165.2° |
| C6 | C7 | H11 | H10 | 119.8° | 120.6° |
| C7 | C6 | H9 | H8 | 119.7° | 119.9° |
| C7 | N2 | C4 | N3 | 179.9° | 179.9° |
| C7 | N2 | N3 | C2 | 180.0° | 179.7° |
| N2 | C7 | H11 | H10 | 119.8° | 120.5° |
| N2 | C7 | C6 | H9 | 172.4° | 70.2° |
| N2 | C7 | C6 | H8 | 67.8° | 170.0° |
| C4 | N2 | N3 | C2 | 0.2° | 0.2° |
| C4 | N2 | C7 | H11 | 96.5° | 103.2° |
| C4 | N2 | C7 | H10 | 143.6° | 136.2° |
| N2 | C4 | C5 | H7 | 124.3° | 135.3° |
| N2 | C4 | C5 | H6 | 116.6° | 104.0° |
| N2 | C4 | C3 | H5 | 179.7° | 180.0° |
| N3 | N2 | C7 | H11 | 83.6° | 76.9° |
| N3 | N2 | C7 | H10 | 36.2° | 43.6° |
| N3 | C2 | C1 | H4 | 153.4° | 34.9° |
| N3 | C2 | C1 | H3 | 35.3° | 154.9° |
| N3 | C2 | C3 | H5 | 179.6° | 179.9° |
| N1 | C8 | C9 | N6 | 178.3° | 179.7° |
| N1 | C8 | C9 | C10 | 177.8° | 180.0° |
| N1 | C8 | N6 | C11 | 177.6° | 179.8° |
| N1 | C8 | C9 | H12 | 2.2° | 0.1° |
| C8 | N1 | C5 | H7 | 4.3° | 66.4° |
| C8 | N1 | C5 | H6 | 114.9° | 54.2° |
| C8 | N1 | C6 | H9 | 20.6° | 74.7° |
| C8 | N1 | C6 | H8 | 140.4° | 45.1° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | N4 | 179.2° | 180.0° |
| C8 | C9 | C10 | N5 | 0.2° | 0.1° |
| C9 | C8 | N6 | C11 | 0.7° | 0.5° |
| C9 | C10 | N4 | N5 | 179.4° | 179.9° |
| C9 | C10 | N5 | C11 | 0.6° | 0.0° |
| C10 | C9 | C8 | N6 | 0.5° | 0.3° |
| C9 | C10 | N4 | H14 | 179.4° | 0.1° |
| C9 | C10 | N4 | H13 | 59.4° | 180.0° |
| N4 | C10 | N5 | C11 | 178.8° | 180.0° |
| N4 | C10 | C9 | H12 | 0.8° | 0.1° |
| C10 | N4 | H14 | H13 | 120.0° | 180.0° |
| C10 | N5 | C11 | N6 | 0.4° | 0.2° |
| N5 | C10 | C9 | H12 | 179.8° | 179.9° |
| N5 | C10 | N4 | H14 | 0.0° | 180.0° |
| N5 | C10 | N4 | H13 | 120.0° | 0.0° |
| C10 | N5 | C11 | H15 | 179.6° | 180.0° |
| N5 | C11 | N6 | H15 | 180.0° | 179.8° |
| N5 | C11 | N6 | C8 | 0.3° | 0.5° |
| N6 | C8 | C9 | H12 | 179.5° | 179.8° |
| C8 | N6 | C11 | H15 | 179.7° | 179.7° |
| N | C12 | C13 | H16 | 120.6° | 120.0° |
| N | C12 | C13 | H17 | 120.6° | 120.0° |
| N | C12 | C13 | C14 | 97.6° | 90.0° |
| N | C12 | C13 | C16 | 86.1° | 90.0° |
| C12 | N | C1 | H4 | 20.6° | 50.0° |
| C12 | N | C1 | H3 | 138.8° | 69.9° |
| C12 | N | C | H1 | 53.4° | 176.1° |
| C12 | N | C | H | 66.6° | 56.0° |
| C12 | N | C | H2 | 173.4° | 64.0° |
| N | C12 | H16 | H17 | 118.0° | 120.0° |
| C12 | C13 | C14 | C16 | 177.1° | 180.0° |
| C12 | C13 | C14 | C15 | 3.6° | 0.1° |
| C12 | C13 | C14 | N7 | 176.4° | 180.0° |
| C12 | C13 | C16 | O | 176.2° | 180.0° |
| C12 | C13 | C16 | C17 | 4.4° | 0.0° |
| C13 | C12 | H16 | H17 | 118.0° | 120.0° |
| C13 | C14 | C15 | N7 | 180.0° | 179.9° |
| C13 | C14 | N7 | O | 0.4° | 0.0° |
| C14 | C13 | C16 | O | 0.7° | 0.0° |
| C14 | C13 | C16 | C17 | 178.6° | 179.9° |
| C14 | C13 | C12 | H16 | 23.0° | 30.0° |
| C14 | C13 | C12 | H17 | 141.8° | 150.0° |
| C13 | C14 | C15 | H20 | 180.0° | 90.0° |
| C13 | C14 | C15 | H19 | 60.0° | 150.1° |
| C13 | C14 | C15 | H18 | 60.0° | 30.0° |
| C15 | C14 | N7 | O | 179.6° | 180.0° |
| C15 | C14 | C13 | C16 | 179.3° | 179.9° |
| C14 | C15 | H20 | H19 | 120.0° | 120.0° |
| C14 | C15 | H20 | H18 | 120.0° | 120.0° |
| C14 | C15 | H19 | H18 | 120.0° | 120.0° |
| C14 | N7 | O | C16 | 0.1° | 0.0° |
| N7 | C14 | C13 | C16 | 0.7° | 0.0° |
| N7 | C14 | C15 | H20 | 0.0° | 90.0° |
| N7 | C14 | C15 | H19 | 120.0° | 30.0° |
| N7 | C14 | C15 | H18 | 120.0° | 150.0° |
| N7 | O | C16 | C13 | 0.5° | 0.0° |
| N7 | O | C16 | C17 | 179.0° | 180.0° |
| O | C16 | C13 | C17 | 179.3° | 179.9° |
| O | C16 | C17 | H21 | 0.0° | 0.1° |
| O | C16 | C17 | H23 | 120.0° | 120.1° |
| O | C16 | C17 | H22 | 120.0° | 120.0° |
| C16 | C13 | C12 | H16 | 153.3° | 150.0° |
| C16 | C13 | C12 | H17 | 34.5° | 30.0° |
| C13 | C16 | C17 | H21 | 179.3° | 180.0° |
| C13 | C16 | C17 | H23 | 60.7° | 59.9° |
| C13 | C16 | C17 | H22 | 59.3° | 60.0° |
| C16 | C17 | H21 | H23 | 120.0° | 120.0° |
| C16 | C17 | H21 | H22 | 120.0° | 120.0° |
| C16 | C17 | H23 | H22 | 120.0° | 119.9° |
| H11 | C7 | C6 | H9 | 52.4° | 170.1° |
| H11 | C7 | C6 | H8 | 172.2° | 50.3° |
| H10 | C7 | C6 | H9 | 67.5° | 49.5° |
| H10 | C7 | C6 | H8 | 52.3° | 70.3° |
| H1 | C | H | H2 | 120.0° | 120.0° |
| H20 | C15 | H19 | H18 | 120.0° | 120.0° |
| H21 | C17 | H23 | H22 | 120.0° | 120.1° |
