4T5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N20 | C19 | sing | 1.36Å | 1.35Å | Aromatic |
| N20 | N22 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| N18 | C19 | sing | 1.39Å | 1.40Å | |
| N18 | C2 | sing | 1.39Å | 1.39Å | |
| C19 | C24 | doub | 1.36Å | 1.38Å | Aromatic |
| C6 | N5 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| N22 | C23 | doub | 1.31Å | 1.31Å | Aromatic |
| C24 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| N5 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| C23 | C25 | sing | 1.51Å | 1.51Å | |
| N3 | C4 | sing | 1.32Å | 1.32Å | Aromatic |
| C4 | N7 | sing | 1.38Å | 1.39Å | |
| C25 | C27 | sing | 1.53Å | 1.53Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| N7 | C8 | sing | 1.47Å | 1.46Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C9 | C16 | sing | 1.53Å | 1.53Å | |
| C13 | N17 | sing | 1.47Å | 1.46Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| N7 | H11 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| N17 | H19 | sing | 1.01Å | 1.00Å | |
| N17 | H21 | sing | 1.01Å | 1.00Å | |
| N18 | H22 | sing | 0.97Å | 1.00Å | |
| N20 | H23 | sing | 0.97Å | 1.00Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | H25 | sing | 1.09Å | 1.10Å | |
| C27 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N20 | N22 | 108.0° | 107.8° |
| N20 | C19 | N18 | 122.7° | 126.3° |
| N20 | C19 | C24 | 107.3° | 107.4° |
| C19 | N20 | H23 | 126.0° | 126.1° |
| N20 | N22 | C23 | 109.1° | 108.4° |
| N22 | N20 | H23 | 126.0° | 126.1° |
| C6 | C1 | C2 | 118.6° | 118.5° |
| C1 | C6 | N5 | 119.2° | 119.3° |
| C1 | C6 | H1 | 120.4° | 120.3° |
| C6 | C1 | H10 | 120.7° | 120.8° |
| C1 | C2 | N18 | 119.4° | 120.5° |
| C1 | C2 | N3 | 118.8° | 119.0° |
| C2 | C1 | H10 | 120.7° | 120.7° |
| C19 | N18 | C2 | 126.3° | 120.0° |
| N18 | C19 | C24 | 130.0° | 126.3° |
| C19 | N18 | H22 | 116.9° | 120.0° |
| N18 | C2 | N3 | 121.9° | 120.5° |
| C2 | N18 | H22 | 116.8° | 120.0° |
| C19 | C24 | C23 | 107.5° | 107.9° |
| C19 | C24 | H7 | 126.2° | 126.0° |
| C6 | N5 | C4 | 120.9° | 120.9° |
| N5 | C6 | H1 | 120.4° | 120.4° |
| C2 | N3 | C4 | 121.0° | 120.6° |
| N22 | C23 | C24 | 108.0° | 108.5° |
| N22 | C23 | C25 | 123.7° | 125.7° |
| C24 | C23 | C25 | 128.3° | 125.8° |
| C23 | C24 | H7 | 126.2° | 126.1° |
| N5 | C4 | N3 | 121.5° | 121.7° |
| N5 | C4 | N7 | 120.3° | 119.2° |
| C23 | C25 | C27 | 117.5° | 117.5° |
| C23 | C25 | C26 | 119.5° | 117.5° |
| C23 | C25 | H24 | 116.2° | 115.6° |
| N3 | C4 | N7 | 118.1° | 119.2° |
| C4 | N7 | C8 | 118.6° | 120.0° |
| C4 | N7 | H11 | 107.2° | 120.0° |
| C27 | C25 | C26 | 60.1° | 60.0° |
| C25 | C27 | C26 | 59.8° | 60.0° |
| C27 | C25 | H24 | 115.8° | 117.5° |
| C25 | C27 | H25 | 120.0° | 117.5° |
| C25 | C27 | H26 | 120.1° | 117.5° |
| C25 | C26 | C27 | 60.1° | 60.0° |
| C25 | C26 | H8 | 120.0° | 117.5° |
| C25 | C26 | H9 | 120.0° | 117.5° |
| C26 | C25 | H24 | 115.9° | 117.5° |
| N7 | C8 | C9 | 110.6° | 109.4° |
| N7 | C8 | H2 | 109.2° | 109.4° |
| N7 | C8 | H3 | 109.2° | 109.5° |
| C8 | N7 | H11 | 107.1° | 120.0° |
| C27 | C26 | H8 | 120.0° | 117.5° |
| C27 | C26 | H9 | 120.0° | 117.5° |
| C26 | C27 | H25 | 120.0° | 117.5° |
| C26 | C27 | H26 | 120.0° | 117.5° |
| C12 | C11 | C9 | 109.4° | 109.5° |
| C11 | C12 | C13 | 108.4° | 109.5° |
| C12 | C11 | H13 | 109.5° | 109.5° |
| C12 | C11 | H14 | 109.5° | 109.5° |
| C11 | C12 | H15 | 109.7° | 109.4° |
| C11 | C12 | H16 | 109.7° | 109.5° |
| C11 | C9 | C8 | 110.1° | 109.5° |
| C11 | C9 | C16 | 109.3° | 109.5° |
| C11 | C9 | H12 | 109.2° | 109.5° |
| C9 | C11 | H13 | 109.5° | 109.5° |
| C9 | C11 | H14 | 109.5° | 109.4° |
| C8 | C9 | C16 | 109.8° | 109.4° |
| C9 | C8 | H2 | 109.2° | 109.5° |
| C9 | C8 | H3 | 109.2° | 109.5° |
| C8 | C9 | H12 | 109.2° | 109.5° |
| C12 | C13 | N17 | 110.2° | 109.4° |
| C12 | C13 | C15 | 108.6° | 109.5° |
| C12 | C13 | H4 | 109.3° | 109.4° |
| C13 | C12 | H15 | 109.8° | 109.5° |
| C13 | C12 | H16 | 109.7° | 109.5° |
| C9 | C16 | C15 | 109.3° | 109.5° |
| C16 | C9 | H12 | 109.2° | 109.5° |
| C9 | C16 | H17 | 109.5° | 109.5° |
| C9 | C16 | H18 | 109.5° | 109.5° |
| N17 | C13 | C15 | 109.3° | 109.5° |
| N17 | C13 | H4 | 110.1° | 109.5° |
| C13 | N17 | H19 | 109.5° | 111.1° |
| C13 | N17 | H21 | 109.5° | 111.0° |
| C13 | C15 | C16 | 109.1° | 109.5° |
| C15 | C13 | H4 | 109.3° | 109.5° |
| C13 | C15 | H5 | 109.6° | 109.5° |
| C13 | C15 | H6 | 109.6° | 109.5° |
| C16 | C15 | H5 | 109.6° | 109.5° |
| C16 | C15 | H6 | 109.5° | 109.5° |
| C15 | C16 | H17 | 109.5° | 109.4° |
| C15 | C16 | H18 | 109.5° | 109.4° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.4° |
| H8 | C26 | H9 | 109.5° | 115.6° |
| H13 | C11 | H14 | 109.4° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| H19 | N17 | H21 | 109.5° | 111.0° |
| H25 | C27 | H26 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | N20 | N22 | H23 | 180.0° | 179.9° |
| N20 | C19 | N18 | C24 | 179.7° | 179.9° |
| N20 | C19 | N18 | C2 | 174.4° | 173.9° |
| C19 | N20 | N22 | C23 | 0.2° | 0.0° |
| N20 | C19 | C24 | C23 | 0.1° | 0.0° |
| N20 | C19 | C24 | H7 | 179.9° | 179.7° |
| N20 | C19 | N18 | H22 | 5.6° | 6.1° |
| N22 | N20 | C19 | N18 | 179.7° | 180.0° |
| N22 | N20 | C19 | C24 | 0.0° | 0.0° |
| N20 | N22 | C23 | C24 | 0.2° | 0.0° |
| N20 | N22 | C23 | C25 | 179.9° | 179.8° |
| C6 | C1 | C2 | H10 | 180.0° | 179.9° |
| C6 | C1 | C2 | N18 | 180.0° | 180.0° |
| C1 | C6 | N5 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | N3 | 0.2° | 0.0° |
| C1 | C6 | N5 | C4 | 0.0° | 0.0° |
| C1 | C2 | N18 | C19 | 175.3° | 174.5° |
| C1 | C2 | N18 | N3 | 179.8° | 180.0° |
| C2 | C1 | C6 | N5 | 0.2° | 0.0° |
| C1 | C2 | N3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | H1 | 179.9° | 180.0° |
| C1 | C2 | N18 | H22 | 4.7° | 5.5° |
| C19 | N18 | C2 | H22 | 180.0° | 180.0° |
| C19 | N18 | C2 | N3 | 4.5° | 5.5° |
| N18 | C19 | C24 | C23 | 179.9° | 179.9° |
| N18 | C19 | C24 | H7 | 0.1° | 0.3° |
| N18 | C19 | N20 | H23 | 0.3° | 0.1° |
| C2 | N18 | C19 | C24 | 5.3° | 6.0° |
| N18 | C2 | N3 | C4 | 179.8° | 180.0° |
| N18 | C2 | C1 | H10 | 0.0° | 0.1° |
| C19 | C24 | C23 | N22 | 0.2° | 0.0° |
| C19 | C24 | C23 | H7 | 180.0° | 179.7° |
| C19 | C24 | C23 | C25 | 180.0° | 179.8° |
| C24 | C19 | N18 | H22 | 174.7° | 174.0° |
| C24 | C19 | N20 | H23 | 179.9° | 180.0° |
| C6 | N5 | C4 | N3 | 0.1° | 0.0° |
| C6 | N5 | C4 | N7 | 179.9° | 180.0° |
| N5 | C6 | C1 | H10 | 179.9° | 179.9° |
| C2 | N3 | C4 | N5 | 0.1° | 0.1° |
| C2 | N3 | C4 | N7 | 179.9° | 180.0° |
| N3 | C2 | C1 | H10 | 179.8° | 179.9° |
| N3 | C2 | N18 | H22 | 175.5° | 174.6° |
| N22 | C23 | C24 | C25 | 179.8° | 179.8° |
| N22 | C23 | C25 | C27 | 105.4° | 95.3° |
| N22 | C23 | C25 | C26 | 174.9° | 163.9° |
| N22 | C23 | C24 | H7 | 179.8° | 179.7° |
| C23 | N22 | N20 | H23 | 179.8° | 180.0° |
| N22 | C23 | C25 | H24 | 38.2° | 50.4° |
| C24 | C23 | C25 | C27 | 74.4° | 85.0° |
| C24 | C23 | C25 | C26 | 4.9° | 16.4° |
| C24 | C23 | C25 | H24 | 142.0° | 129.4° |
| N5 | C4 | N3 | N7 | 179.8° | 180.0° |
| N5 | C4 | N7 | C8 | 172.7° | 0.0° |
| C4 | N5 | C6 | H1 | 180.0° | 180.0° |
| N5 | C4 | N7 | H11 | 51.4° | 180.0° |
| C23 | C25 | C27 | C26 | 109.9° | 107.5° |
| C23 | C25 | C27 | H24 | 143.7° | 145.0° |
| C23 | C25 | C26 | H24 | 147.1° | 145.1° |
| C25 | C23 | C24 | H7 | 0.0° | 0.1° |
| C23 | C25 | C26 | H8 | 143.8° | 145.1° |
| C23 | C25 | C26 | H9 | 2.8° | 0.0° |
| C23 | C25 | C27 | H25 | 0.5° | 145.0° |
| C23 | C25 | C27 | H26 | 140.7° | 0.0° |
| N3 | C4 | N7 | C8 | 7.6° | 180.0° |
| N3 | C4 | N7 | H11 | 128.9° | 0.1° |
| C4 | N7 | C8 | H11 | 121.3° | 180.0° |
| C4 | N7 | C8 | C9 | 111.7° | 180.0° |
| C4 | N7 | C8 | H2 | 8.4° | 60.1° |
| C4 | N7 | C8 | H3 | 128.1° | 60.0° |
| C27 | C25 | C26 | H24 | 106.3° | 107.5° |
| C25 | C27 | C26 | H25 | 109.4° | 107.5° |
| C25 | C27 | C26 | H26 | 109.5° | 107.5° |
| C27 | C25 | C26 | H8 | 109.5° | 107.5° |
| C27 | C25 | C26 | H9 | 109.5° | 107.5° |
| C25 | C27 | H25 | H26 | 144.9° | 145.7° |
| C25 | C26 | H8 | H9 | 144.7° | 145.7° |
| N7 | C8 | C9 | C11 | 62.1° | 65.1° |
| N7 | C8 | C9 | H2 | 120.2° | 119.9° |
| N7 | C8 | C9 | H3 | 120.2° | 120.0° |
| N7 | C8 | C9 | C16 | 58.3° | 175.0° |
| N7 | C8 | H2 | H3 | 119.5° | 120.0° |
| N7 | C8 | C9 | H12 | 178.0° | 55.0° |
| C27 | C26 | H8 | H9 | 144.7° | 145.7° |
| C26 | C27 | H25 | H26 | 144.8° | 145.7° |
| C12 | C11 | C9 | H13 | 120.0° | 120.0° |
| C12 | C11 | C9 | H14 | 120.0° | 120.0° |
| C12 | C11 | C9 | C8 | 179.4° | 180.0° |
| C11 | C12 | C13 | H15 | 119.8° | 120.0° |
| C11 | C12 | C13 | H16 | 119.8° | 120.0° |
| C12 | C11 | C9 | C16 | 60.0° | 60.0° |
| C11 | C12 | C13 | N17 | 177.9° | 180.0° |
| C11 | C12 | C13 | C15 | 62.4° | 60.0° |
| C11 | C12 | C13 | H4 | 56.7° | 60.0° |
| C12 | C11 | C9 | H12 | 59.5° | 60.0° |
| C12 | C11 | H13 | H14 | 120.0° | 120.0° |
| C11 | C12 | H15 | H16 | 120.5° | 120.0° |
| C11 | C9 | C8 | C16 | 120.4° | 120.0° |
| C11 | C9 | C8 | H12 | 119.9° | 120.0° |
| C9 | C11 | C12 | C13 | 61.4° | 60.0° |
| C11 | C9 | C16 | H12 | 119.4° | 120.0° |
| C11 | C9 | C16 | C15 | 59.3° | 60.0° |
| C11 | C9 | C8 | H2 | 58.1° | 175.0° |
| C11 | C9 | C8 | H3 | 177.8° | 54.9° |
| C9 | C11 | H13 | H14 | 120.0° | 120.0° |
| C9 | C11 | C12 | H15 | 178.7° | 60.0° |
| C9 | C11 | C12 | H16 | 58.4° | 180.0° |
| C11 | C9 | C16 | H17 | 179.3° | 59.9° |
| C11 | C9 | C16 | H18 | 60.6° | 180.0° |
| C8 | C9 | C16 | H12 | 119.7° | 120.0° |
| C8 | C9 | C16 | C15 | 179.8° | 180.0° |
| C9 | C8 | H2 | H3 | 119.5° | 120.1° |
| C9 | C8 | N7 | H11 | 127.0° | 0.0° |
| C8 | C9 | C11 | H13 | 59.4° | 60.0° |
| C8 | C9 | C11 | H14 | 60.6° | 60.1° |
| C8 | C9 | C16 | H17 | 59.8° | 60.0° |
| C8 | C9 | C16 | H18 | 60.3° | 60.1° |
| C12 | C13 | N17 | C15 | 119.3° | 120.0° |
| C12 | C13 | N17 | H4 | 120.7° | 119.9° |
| C12 | C13 | C15 | H4 | 119.1° | 120.0° |
| C12 | C13 | C15 | C16 | 62.3° | 60.0° |
| C12 | C13 | C15 | H5 | 177.7° | 180.0° |
| C12 | C13 | C15 | H6 | 57.6° | 60.0° |
| C13 | C12 | C11 | H13 | 178.5° | 60.0° |
| C13 | C12 | C11 | H14 | 58.6° | 179.9° |
| C13 | C12 | H15 | H16 | 120.5° | 120.0° |
| C12 | C13 | N17 | H19 | 180.0° | 60.0° |
| C12 | C13 | N17 | H21 | 60.0° | 64.0° |
| C9 | C16 | C15 | C13 | 60.8° | 60.0° |
| C9 | C16 | C15 | H17 | 120.0° | 120.0° |
| C9 | C16 | C15 | H18 | 120.0° | 120.0° |
| C16 | C9 | C8 | H2 | 178.5° | 55.0° |
| C16 | C9 | C8 | H3 | 61.9° | 65.0° |
| C9 | C16 | C15 | H5 | 179.3° | 180.0° |
| C9 | C16 | C15 | H6 | 59.2° | 60.0° |
| C16 | C9 | C11 | H13 | 179.9° | 60.0° |
| C16 | C9 | C11 | H14 | 60.1° | 180.0° |
| C9 | C16 | H17 | H18 | 120.1° | 120.1° |
| N17 | C13 | C15 | H4 | 120.6° | 120.0° |
| N17 | C13 | C15 | C16 | 177.4° | 180.0° |
| N17 | C13 | C15 | H5 | 57.4° | 60.0° |
| N17 | C13 | C15 | H6 | 62.7° | 60.0° |
| N17 | C13 | C12 | H15 | 58.0° | 60.1° |
| N17 | C13 | C12 | H16 | 62.3° | 60.0° |
| C13 | N17 | H19 | H21 | 120.0° | 124.0° |
| C13 | C15 | C16 | H5 | 120.0° | 120.0° |
| C13 | C15 | C16 | H6 | 119.9° | 120.0° |
| C13 | C15 | H5 | H6 | 120.2° | 120.0° |
| C15 | C13 | C12 | H15 | 177.8° | 60.0° |
| C15 | C13 | C12 | H16 | 57.4° | 180.0° |
| C13 | C15 | C16 | H17 | 179.2° | 60.0° |
| C13 | C15 | C16 | H18 | 59.2° | 180.0° |
| C15 | C13 | N17 | H19 | 60.7° | 180.0° |
| C15 | C13 | N17 | H21 | 179.3° | 56.0° |
| C16 | C15 | C13 | H4 | 56.8° | 60.0° |
| C16 | C15 | H5 | H6 | 120.1° | 120.0° |
| C15 | C16 | C9 | H12 | 60.0° | 60.0° |
| C15 | C16 | H17 | H18 | 120.0° | 119.9° |
| H1 | C6 | C1 | H10 | 0.1° | 0.1° |
| H2 | C8 | N7 | H11 | 112.9° | 120.0° |
| H2 | C8 | C9 | H12 | 61.8° | 64.9° |
| H3 | C8 | N7 | H11 | 6.8° | 120.0° |
| H3 | C8 | C9 | H12 | 57.9° | 175.0° |
| H4 | C13 | C15 | H5 | 63.2° | 60.0° |
| H4 | C13 | C15 | H6 | 176.7° | 180.0° |
| H4 | C13 | C12 | H15 | 63.1° | 180.0° |
| H4 | C13 | C12 | H16 | 176.5° | 60.0° |
| H4 | C13 | N17 | H19 | 59.3° | 60.0° |
| H4 | C13 | N17 | H21 | 60.7° | 176.1° |
| H5 | C15 | C16 | H17 | 59.3° | 60.0° |
| H5 | C15 | C16 | H18 | 60.8° | 60.0° |
| H6 | C15 | C16 | H17 | 60.8° | 180.0° |
| H6 | C15 | C16 | H18 | 179.2° | 60.0° |
| H8 | C26 | C25 | H24 | 3.2° | 0.0° |
| H8 | C26 | C27 | H25 | 141.1° | 0.0° |
| H8 | C26 | C27 | H26 | 0.0° | 145.0° |
| H9 | C26 | C25 | H24 | 144.2° | 145.1° |
| H9 | C26 | C27 | H25 | 0.0° | 145.0° |
| H9 | C26 | C27 | H26 | 141.1° | 0.0° |
| H12 | C9 | C11 | H13 | 60.5° | 180.0° |
| H12 | C9 | C11 | H14 | 179.5° | 60.0° |
| H12 | C9 | C16 | H17 | 59.9° | 179.9° |
| H12 | C9 | C16 | H18 | 180.0° | 60.0° |
| H13 | C11 | C12 | H15 | 58.7° | 180.0° |
| H13 | C11 | C12 | H16 | 61.6° | 60.0° |
| H14 | C11 | C12 | H15 | 61.3° | 59.9° |
| H14 | C11 | C12 | H16 | 178.4° | 60.0° |
| H24 | C25 | C27 | H25 | 144.2° | 0.0° |
| H24 | C25 | C27 | H26 | 3.1° | 145.0° |
