4VV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.51Å | 1.34Å | |
| C11 | N2 | sing | 1.47Å | 1.35Å | |
| C10 | N4 | doub | 1.29Å | 1.34Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| N2 | C8 | sing | 1.41Å | 1.36Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| N4 | C8 | sing | 1.36Å | 1.34Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | doub | 1.34Å | 1.36Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | N1 | sing | 1.46Å | 1.49Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C9 | N3 | sing | 1.39Å | 1.37Å | |
| N1 | C14 | sing | 1.41Å | 1.35Å | |
| N1 | C12 | sing | 1.47Å | 1.35Å | |
| C13 | C14 | doub | 1.34Å | 1.34Å | |
| C13 | N6 | sing | 1.39Å | 1.36Å | |
| O1 | N3 | sing | 1.42Å | 1.49Å | |
| O2 | N6 | sing | 1.42Å | 1.60Å | |
| C14 | N5 | sing | 1.36Å | 1.34Å | |
| C12 | C15 | sing | 1.51Å | 1.34Å | |
| N5 | C15 | doub | 1.29Å | 1.33Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| N6 | H7 | sing | 0.97Å | 1.00Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C6 | H23 | sing | 1.09Å | 1.10Å | |
| C6 | H24 | sing | 1.09Å | 1.10Å | |
| N3 | H25 | sing | 0.97Å | 1.00Å | |
| O1 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | N2 | 108.6° | 103.9° |
| C11 | C10 | N4 | 108.0° | 107.8° |
| C11 | C10 | H11 | 126.0° | 126.1° |
| C10 | C11 | H12 | 109.7° | 110.6° |
| C10 | C11 | H13 | 109.7° | 110.6° |
| C11 | N2 | C7 | 109.4° | 127.5° |
| C11 | N2 | C8 | 107.0° | 105.0° |
| N2 | C11 | H12 | 109.7° | 110.5° |
| N2 | C11 | H13 | 109.7° | 110.5° |
| C10 | N4 | C8 | 108.3° | 113.0° |
| N4 | C10 | H11 | 126.0° | 126.1° |
| C7 | N2 | C8 | 113.8° | 127.5° |
| N2 | C7 | C6 | 112.3° | 109.5° |
| N2 | C7 | H8 | 108.8° | 109.4° |
| N2 | C7 | H9 | 108.7° | 109.4° |
| N2 | C8 | N4 | 107.9° | 110.4° |
| N2 | C8 | C9 | 127.8° | 124.8° |
| C7 | C6 | C5 | 108.9° | 109.5° |
| C6 | C7 | H8 | 108.8° | 109.5° |
| C6 | C7 | H9 | 108.7° | 109.5° |
| C7 | C6 | H23 | 109.6° | 109.5° |
| C7 | C6 | H24 | 109.6° | 109.5° |
| N4 | C8 | C9 | 124.2° | 124.8° |
| C6 | C5 | C4 | 111.0° | 109.5° |
| C6 | C5 | H18 | 109.1° | 109.5° |
| C6 | C5 | H19 | 109.1° | 109.5° |
| C5 | C6 | H23 | 109.6° | 109.5° |
| C5 | C6 | H24 | 109.6° | 109.5° |
| C5 | C4 | C3 | 109.3° | 109.5° |
| C5 | C4 | H16 | 109.5° | 109.5° |
| C5 | C4 | H17 | 109.5° | 109.5° |
| C4 | C5 | H18 | 109.1° | 109.5° |
| C4 | C5 | H19 | 109.1° | 109.5° |
| C8 | C9 | N3 | 124.2° | 120.0° |
| C8 | C9 | H10 | 117.9° | 120.0° |
| C2 | C1 | N1 | 111.9° | 109.5° |
| C1 | C2 | C3 | 111.0° | 109.5° |
| C2 | C1 | H1 | 108.9° | 109.5° |
| C2 | C1 | H2 | 108.9° | 109.5° |
| C1 | C2 | H3 | 109.1° | 109.5° |
| C1 | C2 | H4 | 109.1° | 109.5° |
| C1 | N1 | C14 | 115.7° | 127.5° |
| C1 | N1 | C12 | 112.7° | 127.5° |
| N1 | C1 | H1 | 108.9° | 109.5° |
| N1 | C1 | H2 | 108.8° | 109.5° |
| C4 | C3 | C2 | 109.2° | 109.5° |
| C4 | C3 | H5 | 109.5° | 109.4° |
| C4 | C3 | H6 | 109.5° | 109.4° |
| C3 | C4 | H16 | 109.5° | 109.5° |
| C3 | C4 | H17 | 109.5° | 109.4° |
| C3 | C2 | H3 | 109.1° | 109.5° |
| C3 | C2 | H4 | 109.1° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.6° | 109.5° |
| C9 | N3 | O1 | 121.5° | 120.0° |
| N3 | C9 | H10 | 117.9° | 120.0° |
| C9 | N3 | H25 | 106.4° | 120.1° |
| C14 | N1 | C12 | 105.7° | 105.0° |
| N1 | C14 | C13 | 128.6° | 124.8° |
| N1 | C14 | N5 | 109.1° | 110.4° |
| N1 | C12 | C15 | 109.4° | 103.9° |
| N1 | C12 | H14 | 109.5° | 110.6° |
| N1 | C12 | H15 | 109.5° | 110.7° |
| C14 | C13 | N6 | 120.2° | 120.0° |
| C13 | C14 | N5 | 122.2° | 124.8° |
| C14 | C13 | H21 | 119.9° | 120.0° |
| C13 | N6 | O2 | 118.3° | 120.0° |
| C13 | N6 | H7 | 107.2° | 120.0° |
| N6 | C13 | H21 | 119.9° | 120.0° |
| O1 | N3 | H25 | 106.4° | 120.0° |
| N3 | O1 | H26 | 109.5° | 114.0° |
| O2 | N6 | H7 | 107.2° | 120.0° |
| N6 | O2 | H20 | 109.5° | 114.0° |
| C14 | N5 | C15 | 107.9° | 112.9° |
| C12 | C15 | N5 | 107.7° | 107.8° |
| C15 | C12 | H14 | 109.5° | 110.5° |
| C15 | C12 | H15 | 109.5° | 110.5° |
| C12 | C15 | H22 | 126.2° | 126.1° |
| N5 | C15 | H22 | 126.1° | 126.1° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 110.6° |
| H14 | C12 | H15 | 109.5° | 110.5° |
| H16 | C4 | H17 | 109.5° | 109.5° |
| H18 | C5 | H19 | 109.4° | 109.5° |
| H23 | C6 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | N2 | H12 | 119.9° | 118.6° |
| C10 | C11 | N2 | H13 | 119.9° | 118.7° |
| C11 | C10 | N4 | H11 | 180.0° | 179.7° |
| C10 | C11 | N2 | C7 | 126.0° | 180.0° |
| C10 | C11 | N2 | C8 | 2.3° | 0.0° |
| C11 | C10 | N4 | C8 | 0.4° | 0.0° |
| C10 | C11 | H12 | H13 | 120.4° | 122.8° |
| N2 | C11 | C10 | N4 | 1.2° | 0.0° |
| C11 | N2 | C7 | C8 | 119.6° | 180.0° |
| C11 | N2 | C7 | C6 | 138.9° | 90.0° |
| C11 | N2 | C8 | N4 | 2.5° | 0.0° |
| C11 | N2 | C8 | C9 | 179.8° | 179.9° |
| C11 | N2 | C7 | H8 | 18.4° | 30.0° |
| C11 | N2 | C7 | H9 | 100.7° | 150.0° |
| N2 | C11 | C10 | H11 | 178.8° | 179.7° |
| N2 | C11 | H12 | H13 | 120.4° | 122.7° |
| C10 | N4 | C8 | N2 | 1.9° | 0.0° |
| C10 | N4 | C8 | C9 | 179.6° | 179.9° |
| N4 | C10 | C11 | H12 | 121.0° | 118.6° |
| N4 | C10 | C11 | H13 | 118.7° | 118.6° |
| N2 | C7 | C6 | H8 | 120.4° | 120.0° |
| N2 | C7 | C6 | H9 | 120.4° | 120.0° |
| C7 | N2 | C8 | N4 | 123.5° | 180.0° |
| N2 | C7 | C6 | C5 | 162.4° | 180.0° |
| C7 | N2 | C8 | C9 | 58.9° | 0.1° |
| N2 | C7 | H8 | H9 | 118.7° | 119.9° |
| C7 | N2 | C11 | H12 | 114.1° | 61.4° |
| C7 | N2 | C11 | H13 | 6.1° | 61.4° |
| N2 | C7 | C6 | H23 | 77.7° | 60.0° |
| N2 | C7 | C6 | H24 | 42.5° | 60.0° |
| C8 | N2 | C7 | C6 | 101.5° | 90.0° |
| N2 | C8 | N4 | C9 | 177.7° | 179.9° |
| N2 | C8 | C9 | N3 | 176.2° | 180.0° |
| C8 | N2 | C7 | H8 | 138.0° | 150.0° |
| C8 | N2 | C7 | H9 | 18.9° | 30.0° |
| N2 | C8 | C9 | H10 | 3.8° | 0.1° |
| C8 | N2 | C11 | H12 | 122.1° | 118.7° |
| C8 | N2 | C11 | H13 | 117.6° | 118.6° |
| C7 | C6 | C5 | H23 | 119.9° | 120.0° |
| C7 | C6 | C5 | H24 | 119.9° | 120.0° |
| C7 | C6 | C5 | C4 | 119.6° | 180.0° |
| C6 | C7 | H8 | H9 | 118.7° | 120.1° |
| C7 | C6 | C5 | H18 | 120.1° | 60.0° |
| C7 | C6 | C5 | H19 | 0.6° | 60.0° |
| C7 | C6 | H23 | H24 | 120.3° | 120.0° |
| N4 | C8 | C9 | N3 | 1.1° | 0.1° |
| N4 | C8 | C9 | H10 | 179.0° | 180.0° |
| C8 | N4 | C10 | H11 | 179.6° | 179.7° |
| C6 | C5 | C4 | H18 | 120.3° | 120.0° |
| C6 | C5 | C4 | H19 | 120.2° | 120.0° |
| C6 | C5 | C4 | C3 | 144.2° | 180.0° |
| C5 | C6 | C7 | H8 | 41.9° | 60.0° |
| C5 | C6 | C7 | H9 | 77.2° | 60.0° |
| C6 | C5 | C4 | H16 | 95.8° | 60.0° |
| C6 | C5 | C4 | H17 | 24.2° | 60.0° |
| C6 | C5 | H18 | H19 | 119.3° | 120.0° |
| C5 | C6 | H23 | H24 | 120.3° | 120.0° |
| C5 | C4 | C3 | H16 | 119.9° | 120.0° |
| C5 | C4 | C3 | H17 | 120.0° | 120.0° |
| C5 | C4 | C3 | C2 | 100.4° | 180.0° |
| C5 | C4 | C3 | H5 | 19.5° | 59.9° |
| C5 | C4 | C3 | H6 | 139.6° | 60.0° |
| C5 | C4 | H16 | H17 | 120.1° | 120.1° |
| C4 | C5 | H18 | H19 | 119.3° | 120.0° |
| C4 | C5 | C6 | H23 | 0.3° | 60.0° |
| C4 | C5 | C6 | H24 | 120.5° | 60.0° |
| C8 | C9 | N3 | H10 | 180.0° | 180.0° |
| C8 | C9 | N3 | O1 | 0.5° | 179.9° |
| C8 | C9 | N3 | H25 | 122.2° | 0.1° |
| C2 | C1 | N1 | H1 | 120.4° | 120.0° |
| C2 | C1 | N1 | H2 | 120.4° | 120.0° |
| C1 | C2 | C3 | C4 | 143.2° | 180.0° |
| C1 | C2 | C3 | H3 | 120.2° | 120.0° |
| C1 | C2 | C3 | H4 | 120.2° | 120.0° |
| C2 | C1 | N1 | C14 | 63.7° | 90.0° |
| C2 | C1 | N1 | C12 | 58.1° | 90.0° |
| C2 | C1 | H1 | H2 | 118.9° | 120.0° |
| C1 | C2 | H3 | H4 | 119.3° | 120.0° |
| C1 | C2 | C3 | H5 | 23.2° | 60.0° |
| C1 | C2 | C3 | H6 | 96.9° | 60.0° |
| N1 | C1 | C2 | C3 | 145.1° | 180.0° |
| C1 | N1 | C14 | C12 | 125.4° | 179.9° |
| C1 | N1 | C14 | C13 | 55.0° | 0.1° |
| C1 | N1 | C14 | N5 | 128.4° | 180.0° |
| C1 | N1 | C12 | C15 | 130.0° | 180.0° |
| N1 | C1 | H1 | H2 | 118.9° | 120.0° |
| N1 | C1 | C2 | H3 | 94.6° | 60.0° |
| N1 | C1 | C2 | H4 | 24.9° | 60.0° |
| C1 | N1 | C12 | H14 | 110.0° | 61.4° |
| C1 | N1 | C12 | H15 | 10.0° | 61.4° |
| C4 | C3 | C2 | H5 | 119.9° | 120.0° |
| C4 | C3 | C2 | H6 | 120.0° | 120.0° |
| C4 | C3 | C2 | H3 | 22.9° | 60.0° |
| C4 | C3 | C2 | H4 | 96.6° | 60.0° |
| C4 | C3 | H5 | H6 | 120.1° | 119.9° |
| C3 | C4 | H16 | H17 | 120.1° | 119.9° |
| C3 | C4 | C5 | H18 | 24.0° | 60.0° |
| C3 | C4 | C5 | H19 | 95.5° | 60.0° |
| C3 | C2 | C1 | H1 | 94.5° | 60.0° |
| C3 | C2 | C1 | H2 | 24.8° | 60.0° |
| C3 | C2 | H3 | H4 | 119.3° | 120.0° |
| C2 | C3 | H5 | H6 | 120.1° | 120.1° |
| C2 | C3 | C4 | H16 | 139.7° | 60.0° |
| C2 | C3 | C4 | H17 | 19.6° | 60.0° |
| C9 | N3 | O1 | H25 | 121.7° | 180.0° |
| C9 | N3 | O1 | H26 | 180.0° | 180.0° |
| N1 | C14 | C13 | N5 | 176.2° | 179.9° |
| N1 | C14 | C13 | N6 | 176.4° | 180.0° |
| C14 | N1 | C12 | C15 | 2.8° | 0.0° |
| N1 | C14 | N5 | C15 | 2.2° | 0.0° |
| C14 | N1 | C1 | H1 | 56.7° | 30.1° |
| C14 | N1 | C1 | H2 | 176.0° | 150.0° |
| C14 | N1 | C12 | H14 | 122.8° | 118.6° |
| C14 | N1 | C12 | H15 | 117.2° | 118.7° |
| N1 | C14 | C13 | H21 | 3.6° | 0.1° |
| C12 | N1 | C14 | C13 | 179.6° | 179.9° |
| C12 | N1 | C14 | N5 | 3.0° | 0.0° |
| N1 | C12 | C15 | H14 | 120.0° | 118.7° |
| N1 | C12 | C15 | H15 | 120.0° | 118.7° |
| N1 | C12 | C15 | N5 | 1.5° | 0.0° |
| C12 | N1 | C1 | H1 | 178.5° | 150.0° |
| C12 | N1 | C1 | H2 | 62.3° | 30.1° |
| N1 | C12 | H14 | H15 | 120.0° | 122.9° |
| N1 | C12 | C15 | H22 | 178.5° | 180.0° |
| C14 | C13 | N6 | H21 | 180.0° | 179.9° |
| C14 | C13 | N6 | O2 | 179.9° | 179.9° |
| C13 | C14 | N5 | C15 | 179.0° | 179.9° |
| C14 | C13 | N6 | H7 | 58.7° | 0.1° |
| C13 | N6 | O2 | H7 | 121.3° | 180.0° |
| N6 | C13 | C14 | N5 | 0.1° | 0.1° |
| C13 | N6 | O2 | H20 | 180.0° | 180.0° |
| O1 | N3 | C9 | H10 | 179.4° | 0.0° |
| O2 | N6 | C13 | H21 | 0.0° | 0.1° |
| C14 | N5 | C15 | C12 | 0.4° | 0.0° |
| N5 | C14 | C13 | H21 | 179.8° | 180.0° |
| C14 | N5 | C15 | H22 | 179.6° | 180.0° |
| C12 | C15 | N5 | H22 | 180.0° | 180.0° |
| C15 | C12 | H14 | H15 | 120.0° | 122.6° |
| N5 | C15 | C12 | H14 | 121.5° | 118.6° |
| N5 | C15 | C12 | H15 | 118.5° | 118.8° |
| H1 | C1 | C2 | H3 | 25.7° | 60.0° |
| H1 | C1 | C2 | H4 | 145.3° | 180.0° |
| H2 | C1 | C2 | H3 | 145.0° | 180.0° |
| H2 | C1 | C2 | H4 | 95.5° | 60.0° |
| H3 | C2 | C3 | H5 | 97.0° | 180.0° |
| H3 | C2 | C3 | H6 | 142.9° | 60.0° |
| H4 | C2 | C3 | H5 | 143.5° | 60.0° |
| H4 | C2 | C3 | H6 | 23.4° | 180.0° |
| H5 | C3 | C4 | H16 | 100.4° | 179.9° |
| H5 | C3 | C4 | H17 | 139.5° | 60.1° |
| H6 | C3 | C4 | H16 | 19.7° | 60.0° |
| H6 | C3 | C4 | H17 | 100.4° | NaN° |
| H7 | N6 | O2 | H20 | 58.8° | 0.0° |
| H7 | N6 | C13 | H21 | 121.3° | 180.0° |
| H8 | C7 | C6 | H23 | 161.9° | 60.0° |
| H8 | C7 | C6 | H24 | 78.0° | 180.0° |
| H9 | C7 | C6 | H23 | 42.7° | 180.0° |
| H9 | C7 | C6 | H24 | 162.9° | 60.0° |
| H10 | C9 | N3 | H25 | 57.8° | 180.0° |
| H11 | C10 | C11 | H12 | 58.9° | 61.7° |
| H11 | C10 | C11 | H13 | 61.3° | 61.1° |
| H14 | C12 | C15 | H22 | 58.5° | 61.4° |
| H15 | C12 | C15 | H22 | 61.5° | 61.2° |
| H16 | C4 | C5 | H18 | 143.9° | 180.0° |
| H16 | C4 | C5 | H19 | 24.4° | 60.0° |
| H17 | C4 | C5 | H18 | 96.0° | 60.0° |
| H17 | C4 | C5 | H19 | 144.5° | 180.0° |
| H18 | C5 | C6 | H23 | 119.9° | 60.0° |
| H18 | C5 | C6 | H24 | 0.2° | 180.0° |
| H19 | C5 | C6 | H23 | 120.5° | 180.0° |
| H19 | C5 | C6 | H24 | 119.3° | 60.0° |
| H25 | N3 | O1 | H26 | 58.3° | 0.0° |
