ZSG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.46Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| N | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C4 | sing | 1.35Å | 1.34Å | |
| C4 | O | doub | 1.22Å | 1.23Å | |
| C5 | C4 | sing | 1.48Å | 1.48Å | |
| C5 | C6 | sing | 1.42Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.34Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | N3 | sing | 1.47Å | 1.46Å | |
| C7 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
| N3 | N4 | sing | 1.28Å | 1.36Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | N2 | sing | 1.39Å | 1.37Å | |
| C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | N5 | doub | 1.33Å | 1.34Å | Aromatic |
| N5 | C14 | sing | 1.33Å | 1.35Å | Aromatic |
| N6 | C14 | sing | 1.38Å | 1.34Å | |
| C14 | N7 | doub | 1.33Å | 1.35Å | Aromatic |
| N7 | C11 | sing | 1.33Å | 1.34Å | Aromatic |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| N6 | 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) |
| C | N | C1 | 110.0° | 111.0° |
| C | N | C2 | 110.4° | 111.0° |
| N | C | H1 | 109.5° | 109.4° |
| N | C | H | 109.5° | 109.4° |
| N | C | H2 | 109.5° | 109.4° |
| C1 | N | C2 | 111.1° | 111.0° |
| N | C1 | H5 | 109.5° | 109.4° |
| N | C1 | H3 | 109.5° | 109.5° |
| N | C1 | H4 | 109.5° | 109.5° |
| N | C2 | C3 | 112.9° | 109.5° |
| N | C2 | H6 | 108.6° | 109.4° |
| N | C2 | H7 | 108.6° | 109.5° |
| C2 | C3 | N1 | 112.0° | 109.5° |
| C2 | C3 | H8 | 108.9° | 109.4° |
| C2 | C3 | H9 | 108.9° | 109.5° |
| C3 | C2 | H6 | 108.6° | 109.4° |
| C3 | C2 | H7 | 108.6° | 109.5° |
| C3 | N1 | C4 | 123.2° | 120.0° |
| C3 | N1 | H10 | 118.4° | 120.0° |
| N1 | C3 | H8 | 108.8° | 109.5° |
| N1 | C3 | H9 | 108.8° | 109.5° |
| N1 | C4 | O | 123.7° | 120.0° |
| N1 | C4 | C5 | 114.9° | 120.0° |
| C4 | N1 | H10 | 118.4° | 120.0° |
| O | C4 | C5 | 121.4° | 120.0° |
| C4 | C5 | C6 | 127.6° | 126.5° |
| C4 | C5 | N4 | 120.8° | 126.5° |
| C5 | C6 | C7 | 105.3° | 105.3° |
| C6 | C5 | N4 | 111.6° | 107.0° |
| C5 | C6 | H11 | 127.3° | 127.3° |
| C6 | C7 | C8 | 131.3° | 128.3° |
| C6 | C7 | N3 | 106.5° | 107.7° |
| C7 | C6 | H11 | 127.3° | 127.3° |
| C7 | C8 | N2 | 111.0° | 108.1° |
| C8 | C7 | N3 | 122.2° | 124.0° |
| C7 | C8 | H12 | 109.1° | 109.7° |
| C7 | C8 | H13 | 109.1° | 109.7° |
| C8 | N2 | C9 | 117.1° | 111.0° |
| C8 | N2 | C11 | 121.8° | 111.0° |
| N2 | C8 | H12 | 109.1° | 109.8° |
| N2 | C8 | H13 | 109.1° | 109.8° |
| N2 | C9 | C10 | 110.2° | 109.8° |
| C9 | N2 | C11 | 119.9° | 111.0° |
| N2 | C9 | H14 | 109.3° | 109.4° |
| N2 | C9 | H15 | 109.3° | 109.5° |
| C9 | C10 | N3 | 109.7° | 108.3° |
| C10 | C9 | H14 | 109.3° | 109.4° |
| C10 | C9 | H15 | 109.3° | 109.4° |
| C9 | C10 | H16 | 109.4° | 109.7° |
| C9 | C10 | H17 | 109.4° | 109.7° |
| C10 | N3 | C7 | 123.8° | 122.9° |
| C10 | N3 | N4 | 123.1° | 127.3° |
| N3 | C10 | H16 | 109.4° | 109.6° |
| N3 | C10 | H17 | 109.4° | 109.7° |
| C7 | N3 | N4 | 113.0° | 109.8° |
| N3 | N4 | C5 | 103.6° | 110.2° |
| N2 | C11 | C12 | 121.1° | 120.5° |
| N2 | C11 | N7 | 116.0° | 120.5° |
| C11 | C12 | C13 | 115.3° | 118.5° |
| C12 | C11 | N7 | 122.9° | 119.0° |
| C11 | C12 | H18 | 122.3° | 120.7° |
| C12 | C13 | N5 | 124.0° | 119.3° |
| C13 | C12 | H18 | 122.3° | 120.8° |
| C12 | C13 | H19 | 118.0° | 120.4° |
| C13 | N5 | C14 | 115.9° | 120.9° |
| N5 | C13 | H19 | 118.0° | 120.4° |
| N5 | C14 | N6 | 117.4° | 119.2° |
| N5 | C14 | N7 | 125.4° | 121.6° |
| N6 | C14 | N7 | 117.3° | 119.2° |
| C14 | N6 | H20 | 109.5° | 120.0° |
| C14 | N6 | H21 | 109.5° | 120.0° |
| C14 | N7 | C11 | 116.5° | 120.6° |
| H12 | C8 | H13 | 109.5° | 109.8° |
| H14 | C9 | H15 | 109.5° | 109.3° |
| H5 | C1 | H3 | 109.5° | 109.5° |
| H5 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.8° |
| H20 | N6 | H21 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C2 | 122.6° | 124.0° |
| C | N | C2 | C3 | 170.5° | 66.0° |
| C | N | C1 | H5 | 180.0° | 176.0° |
| C | N | C1 | H3 | 60.0° | 56.1° |
| C | N | C1 | H4 | 60.0° | 64.0° |
| C | N | C2 | H6 | 69.0° | 54.0° |
| C | N | C2 | H7 | 50.0° | 174.0° |
| N | C | H1 | H | 120.0° | 119.9° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| N | C | H | H2 | 120.0° | 119.9° |
| C1 | N | C2 | C3 | 67.1° | 170.1° |
| N | C1 | H5 | H3 | 120.0° | 120.0° |
| N | C1 | H5 | H4 | 120.0° | 120.0° |
| N | C1 | H3 | H4 | 120.0° | 120.0° |
| C1 | N | C2 | H6 | 53.4° | 70.0° |
| C1 | N | C2 | H7 | 172.4° | 50.0° |
| C1 | N | C | H1 | 180.0° | 60.0° |
| C1 | N | C | H | 60.0° | 180.0° |
| C1 | N | C | H2 | 60.0° | 60.0° |
| N | C2 | C3 | H6 | 120.5° | 119.9° |
| N | C2 | C3 | H7 | 120.5° | 120.0° |
| N | C2 | C3 | N1 | 152.1° | 180.0° |
| C2 | N | C1 | H5 | 57.4° | 60.0° |
| C2 | N | C1 | H3 | 177.4° | 180.0° |
| C2 | N | C1 | H4 | 62.5° | 60.0° |
| N | C2 | C3 | H8 | 31.8° | 60.1° |
| N | C2 | C3 | H9 | 87.5° | 59.9° |
| N | C2 | H6 | H7 | 118.5° | 120.0° |
| C2 | N | C | H1 | 57.1° | 176.0° |
| C2 | N | C | H | 62.9° | 56.0° |
| C2 | N | C | H2 | 177.1° | 64.0° |
| C2 | C3 | N1 | H8 | 120.4° | 120.0° |
| C2 | C3 | N1 | H9 | 120.4° | 120.1° |
| C2 | C3 | N1 | C4 | 37.5° | 179.9° |
| C2 | C3 | N1 | H10 | 142.5° | 0.3° |
| C2 | C3 | H8 | H9 | 118.9° | 120.1° |
| C3 | C2 | H6 | H7 | 118.4° | 120.0° |
| C3 | N1 | C4 | H10 | 180.0° | 179.7° |
| C3 | N1 | C4 | O | 3.0° | 0.3° |
| C3 | N1 | C4 | C5 | 175.5° | 179.7° |
| N1 | C3 | H8 | H9 | 118.8° | 120.0° |
| N1 | C3 | C2 | H6 | 87.3° | 60.0° |
| N1 | C3 | C2 | H7 | 31.7° | 60.0° |
| N1 | C4 | O | C5 | 178.5° | 180.0° |
| N1 | C4 | C5 | C6 | 177.0° | 180.0° |
| N1 | C4 | C5 | N4 | 3.0° | 0.2° |
| C4 | N1 | C3 | H8 | 157.9° | 60.0° |
| C4 | N1 | C3 | H9 | 82.8° | 60.0° |
| O | C4 | C5 | C6 | 1.6° | 0.0° |
| O | C4 | C5 | N4 | 178.4° | 179.8° |
| O | C4 | N1 | H10 | 177.0° | 180.0° |
| C4 | C5 | C6 | N4 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 179.9° | 179.9° |
| C4 | C5 | N4 | N3 | 179.7° | 179.9° |
| C5 | C4 | N1 | H10 | 4.4° | 0.0° |
| C4 | C5 | C6 | H11 | 0.1° | 0.1° |
| C5 | C6 | C7 | H11 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.9° | 179.9° |
| C5 | C6 | C7 | N3 | 0.1° | 0.2° |
| C6 | C5 | N4 | N3 | 0.3° | 0.1° |
| C6 | C7 | C8 | N3 | 179.9° | 179.7° |
| C6 | C7 | C8 | N2 | 178.7° | 164.3° |
| C6 | C7 | N3 | C10 | 178.2° | 179.9° |
| C6 | C7 | N3 | N4 | 0.3° | 0.1° |
| C7 | C6 | C5 | N4 | 0.1° | 0.2° |
| C6 | C7 | C8 | H12 | 61.1° | 44.7° |
| C6 | C7 | C8 | H13 | 58.4° | 76.0° |
| C7 | C8 | N2 | H12 | 120.2° | 119.6° |
| C7 | C8 | N2 | H13 | 120.2° | 119.7° |
| C7 | C8 | N2 | C9 | 32.4° | 49.7° |
| C8 | C7 | N3 | C10 | 1.8° | 0.3° |
| C8 | C7 | N3 | N4 | 179.7° | 179.8° |
| C7 | C8 | N2 | C11 | 135.4° | 173.6° |
| C7 | C8 | H12 | H13 | 119.3° | 120.7° |
| C8 | C7 | C6 | H11 | 0.1° | 0.1° |
| C8 | N2 | C9 | C11 | 168.0° | 123.9° |
| C8 | N2 | C9 | C10 | 59.0° | 70.9° |
| N2 | C8 | C7 | N3 | 1.4° | 15.3° |
| C8 | N2 | C11 | C12 | 6.1° | 56.1° |
| C8 | N2 | C11 | N7 | 173.6° | 123.7° |
| N2 | C8 | H12 | H13 | 119.3° | 120.7° |
| C8 | N2 | C9 | H14 | 61.1° | 169.0° |
| C8 | N2 | C9 | H15 | 179.1° | 49.2° |
| N2 | C9 | C10 | H14 | 120.1° | 120.1° |
| N2 | C9 | C10 | H15 | 120.1° | 120.2° |
| N2 | C9 | C10 | N3 | 51.1° | 50.4° |
| C9 | N2 | C11 | C12 | 173.5° | 180.0° |
| C9 | N2 | C11 | N7 | 6.2° | 0.2° |
| C9 | N2 | C8 | H12 | 87.8° | 169.3° |
| C9 | N2 | C8 | H13 | 152.6° | 70.0° |
| N2 | C9 | H14 | H15 | 119.6° | 119.9° |
| N2 | C9 | C10 | H16 | 171.1° | 69.2° |
| N2 | C9 | C10 | H17 | 68.9° | 170.1° |
| C9 | C10 | N3 | H16 | 120.0° | 119.6° |
| C9 | C10 | N3 | H17 | 120.0° | 119.7° |
| C9 | C10 | N3 | C7 | 23.4° | 16.8° |
| C9 | C10 | N3 | N4 | 154.9° | 163.1° |
| C10 | C9 | N2 | C11 | 109.0° | 165.2° |
| C10 | C9 | H14 | H15 | 119.7° | 119.8° |
| C9 | C10 | H16 | H17 | 119.9° | 120.6° |
| C10 | N3 | C7 | N4 | 178.4° | 179.8° |
| C10 | N3 | N4 | C5 | 178.1° | 179.8° |
| N3 | C10 | C9 | H14 | 69.0° | 170.5° |
| N3 | C10 | C9 | H15 | 171.2° | 69.8° |
| N3 | C10 | H16 | H17 | 119.9° | 120.6° |
| C7 | N3 | N4 | C5 | 0.3° | 0.0° |
| N3 | C7 | C8 | H12 | 118.8° | 135.0° |
| N3 | C7 | C8 | H13 | 121.6° | 104.3° |
| N3 | C7 | C6 | H11 | 179.9° | 179.9° |
| C7 | N3 | C10 | H16 | 143.5° | 102.9° |
| C7 | N3 | C10 | H17 | 96.6° | 136.5° |
| N4 | N3 | C10 | H16 | 34.8° | 77.3° |
| N4 | N3 | C10 | H17 | 85.1° | 43.3° |
| N4 | C5 | C6 | H11 | 179.9° | 179.8° |
| N2 | C11 | C12 | N7 | 179.7° | 179.8° |
| N2 | C11 | C12 | C13 | 179.5° | 180.0° |
| N2 | C11 | N7 | C14 | 179.7° | 179.7° |
| C11 | N2 | C8 | H12 | 104.4° | 66.8° |
| C11 | N2 | C8 | H13 | 15.2° | 53.9° |
| C11 | N2 | C9 | H14 | 130.9° | 45.1° |
| C11 | N2 | C9 | H15 | 11.2° | 74.7° |
| N2 | C11 | C12 | H18 | 0.4° | 0.0° |
| C11 | C12 | C13 | H18 | 180.0° | 180.0° |
| C11 | C12 | C13 | N5 | 0.3° | 0.1° |
| C12 | C11 | N7 | C14 | 0.0° | 0.5° |
| C11 | C12 | C13 | H19 | 179.8° | 180.0° |
| C12 | C13 | N5 | H19 | 180.0° | 179.9° |
| C12 | C13 | N5 | C14 | 0.2° | 0.1° |
| C13 | C12 | C11 | N7 | 0.1° | 0.2° |
| C13 | N5 | C14 | N6 | 179.6° | 179.7° |
| C13 | N5 | C14 | N7 | 0.0° | 0.2° |
| N5 | C13 | C12 | H18 | 179.8° | 180.0° |
| N5 | C14 | N6 | N7 | 179.6° | 179.5° |
| N5 | C14 | N7 | C11 | 0.1° | 0.5° |
| C14 | N5 | C13 | H19 | 179.8° | 180.0° |
| N5 | C14 | N6 | H20 | 0.0° | 179.5° |
| N5 | C14 | N6 | H21 | 120.0° | 0.5° |
| N6 | C14 | N7 | C11 | 179.7° | 179.9° |
| C14 | N6 | H20 | H21 | 120.0° | 180.0° |
| N7 | C14 | N6 | H20 | 179.6° | 0.0° |
| N7 | C14 | N6 | H21 | 59.6° | 180.0° |
| N7 | C11 | C12 | H18 | 179.9° | 179.7° |
| H10 | N1 | C3 | H8 | 22.1° | 120.3° |
| H10 | N1 | C3 | H9 | 97.1° | 119.8° |
| H14 | C9 | C10 | H16 | 51.0° | 50.8° |
| H14 | C9 | C10 | H17 | 171.0° | 69.8° |
| H15 | C9 | C10 | H16 | 68.8° | 170.6° |
| H15 | C9 | C10 | H17 | 51.2° | 50.0° |
| H5 | C1 | H3 | H4 | 120.0° | 120.0° |
| H8 | C3 | C2 | H6 | 152.3° | 180.0° |
| H8 | C3 | C2 | H7 | 88.7° | 60.0° |
| H9 | C3 | C2 | H6 | 33.1° | 60.0° |
| H9 | C3 | C2 | H7 | 152.0° | 180.0° |
| H1 | C | H | H2 | 120.0° | 120.1° |
| H18 | C12 | C13 | H19 | 0.2° | 0.0° |
