LCI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.47Å | 1.47Å | |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C | C17 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C4 | sing | 1.39Å | 1.41Å | |
| C4 | N2 | doub | 1.32Å | 1.38Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.38Å | Aromatic |
| N2 | C5 | sing | 1.33Å | 1.38Å | Aromatic |
| N5 | C7 | doub | 1.33Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C6 | F | sing | 1.35Å | 1.33Å | |
| C9 | C8 | doub | 1.37Å | 1.37Å | Aromatic |
| C9 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| C8 | C15 | sing | 1.41Å | 1.37Å | Aromatic |
| N3 | C14 | sing | 1.46Å | 1.47Å | |
| N3 | N4 | sing | 1.40Å | 1.26Å | Aromatic |
| C15 | N4 | doub | 1.31Å | 1.35Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 1.01Å | 1.00Å | |
| N | H14 | sing | 1.01Å | 1.00Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 109.0° | 109.5° |
| N | C | C17 | 109.4° | 109.5° |
| N | C | H12 | 109.9° | 109.5° |
| C | N | H13 | 109.5° | 109.5° |
| C | N | H14 | 109.4° | 109.5° |
| C | N | H15 | 109.5° | 109.5° |
| C1 | C | C17 | 110.5° | 109.5° |
| C | C1 | C2 | 110.4° | 109.4° |
| C | C1 | H6 | 109.2° | 109.5° |
| C | C1 | H7 | 109.3° | 109.5° |
| C1 | C | H12 | 109.0° | 109.5° |
| C | C17 | C16 | 109.9° | 109.5° |
| C | C17 | H10 | 109.4° | 109.5° |
| C | C17 | H11 | 109.4° | 109.5° |
| C17 | C | H12 | 109.0° | 109.4° |
| C1 | C2 | C3 | 110.2° | 109.5° |
| C1 | C2 | H4 | 109.3° | 109.5° |
| C1 | C2 | H5 | 109.3° | 109.5° |
| C2 | C1 | H6 | 109.2° | 109.4° |
| C2 | C1 | H7 | 109.2° | 109.5° |
| C2 | C3 | C16 | 109.6° | 109.5° |
| C2 | C3 | N1 | 109.2° | 109.5° |
| C2 | C3 | H3 | 108.3° | 109.5° |
| C3 | C2 | H4 | 109.3° | 109.4° |
| C3 | C2 | H5 | 109.3° | 109.5° |
| C17 | C16 | C3 | 109.2° | 109.5° |
| C17 | C16 | H8 | 109.5° | 109.5° |
| C17 | C16 | H9 | 109.5° | 109.5° |
| C16 | C17 | H10 | 109.3° | 109.5° |
| C16 | C17 | H11 | 109.4° | 109.4° |
| C16 | C3 | N1 | 112.6° | 109.5° |
| C16 | C3 | H3 | 108.2° | 109.5° |
| C3 | C16 | H8 | 109.5° | 109.5° |
| C3 | C16 | H9 | 109.5° | 109.5° |
| C3 | N1 | C4 | 119.9° | 120.0° |
| C3 | N1 | H2 | 106.8° | 120.0° |
| N1 | C3 | H3 | 109.0° | 109.4° |
| N1 | C4 | N2 | 121.3° | 119.1° |
| N1 | C4 | N5 | 119.3° | 119.1° |
| C4 | N1 | H2 | 106.8° | 120.0° |
| N2 | C4 | N5 | 119.4° | 121.8° |
| C4 | N2 | C5 | 120.1° | 121.0° |
| C4 | N5 | C7 | 120.7° | 120.6° |
| N2 | C5 | C6 | 120.5° | 119.2° |
| N2 | C5 | H1 | 119.7° | 120.4° |
| N5 | C7 | C6 | 120.1° | 119.0° |
| N5 | C7 | C8 | 118.2° | 120.5° |
| C5 | C6 | C7 | 119.2° | 118.5° |
| C5 | C6 | F | 120.3° | 120.8° |
| C6 | C5 | H1 | 119.8° | 120.4° |
| C11 | C10 | C9 | 110.2° | 109.5° |
| C10 | C11 | C13 | 109.4° | 117.5° |
| C10 | C11 | C12 | 108.8° | 117.5° |
| C11 | C10 | H20 | 109.3° | 109.5° |
| C11 | C10 | H21 | 109.3° | 109.4° |
| C10 | C11 | H22 | 121.2° | 115.5° |
| C10 | C9 | C8 | 126.6° | 126.2° |
| C10 | C9 | N3 | 127.1° | 126.2° |
| C9 | C10 | H20 | 109.3° | 109.5° |
| C9 | C10 | H21 | 109.3° | 109.5° |
| C11 | C13 | C12 | 60.0° | 60.0° |
| C13 | C11 | C12 | 59.9° | 60.0° |
| C13 | C11 | H22 | 121.1° | 117.5° |
| C11 | C13 | H23 | 120.0° | 117.5° |
| C11 | C13 | H24 | 120.0° | 117.5° |
| C13 | C12 | C11 | 60.1° | 60.0° |
| C12 | C13 | H23 | 120.0° | 117.5° |
| C12 | C13 | H24 | 120.0° | 117.5° |
| C13 | C12 | H25 | 120.0° | 117.5° |
| C13 | C12 | H26 | 120.0° | 117.5° |
| C6 | C7 | C8 | 121.7° | 120.5° |
| C7 | C6 | F | 120.5° | 120.8° |
| C7 | C8 | C9 | 129.0° | 126.2° |
| C7 | C8 | C15 | 124.6° | 126.2° |
| C12 | C11 | H22 | 121.1° | 117.5° |
| C11 | C12 | H25 | 120.0° | 117.5° |
| C11 | C12 | H26 | 120.0° | 117.5° |
| C8 | C9 | N3 | 106.3° | 107.6° |
| C9 | C8 | C15 | 106.5° | 107.5° |
| C9 | N3 | C14 | 125.3° | 125.9° |
| C9 | N3 | N4 | 110.9° | 108.2° |
| C8 | C15 | N4 | 106.3° | 108.0° |
| C8 | C15 | H16 | 126.8° | 126.0° |
| C14 | N3 | N4 | 123.7° | 125.9° |
| N3 | C14 | H17 | 109.5° | 109.5° |
| N3 | C14 | H18 | 109.5° | 109.5° |
| N3 | C14 | H19 | 109.5° | 109.5° |
| N3 | N4 | C15 | 109.9° | 108.6° |
| N4 | C15 | H16 | 126.8° | 126.0° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.4° |
| H13 | N | H14 | 109.5° | 109.5° |
| H13 | N | H15 | 109.4° | 109.4° |
| H14 | N | H15 | 109.5° | 109.4° |
| H17 | C14 | H18 | 109.5° | 109.4° |
| H17 | C14 | H19 | 109.4° | 109.6° |
| H18 | C14 | H19 | 109.5° | 109.4° |
| H20 | C10 | H21 | 109.5° | 109.4° |
| H23 | C13 | H24 | 109.5° | 115.5° |
| H25 | C12 | H26 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | C17 | 120.2° | 120.0° |
| N | C | C1 | H12 | 120.0° | 120.0° |
| N | C | C17 | H12 | 120.3° | 120.0° |
| N | C | C1 | C2 | 177.1° | 180.0° |
| N | C | C17 | C16 | 178.0° | 180.0° |
| N | C | C1 | H6 | 62.8° | 60.0° |
| N | C | C1 | H7 | 56.9° | 60.0° |
| N | C | C17 | H10 | 58.0° | 60.0° |
| N | C | C17 | H11 | 61.9° | 60.0° |
| C | N | H13 | H14 | 120.0° | 120.0° |
| C | N | H13 | H15 | 120.0° | 120.0° |
| C | N | H14 | H15 | 120.0° | 120.0° |
| C1 | C | C17 | H12 | 119.8° | 120.0° |
| C | C1 | C2 | H6 | 120.1° | 120.0° |
| C | C1 | C2 | H7 | 120.1° | 120.0° |
| C | C1 | C2 | C3 | 57.7° | 60.0° |
| C1 | C | C17 | C16 | 58.1° | 60.0° |
| C | C1 | C2 | H4 | 62.4° | 180.0° |
| C | C1 | C2 | H5 | 177.8° | 60.0° |
| C | C1 | H6 | H7 | 119.6° | 120.0° |
| C1 | C | C17 | H10 | 62.0° | 180.0° |
| C1 | C | C17 | H11 | 178.1° | 60.0° |
| C1 | C | N | H13 | 180.0° | 60.0° |
| C1 | C | N | H14 | 60.0° | 180.0° |
| C1 | C | N | H15 | 60.0° | 60.0° |
| C17 | C | C1 | C2 | 56.8° | 60.0° |
| C | C17 | C16 | H10 | 120.0° | 120.1° |
| C | C17 | C16 | H11 | 120.1° | 120.0° |
| C | C17 | C16 | C3 | 59.8° | 60.0° |
| C17 | C | C1 | H6 | 177.0° | 60.0° |
| C17 | C | C1 | H7 | 63.3° | 180.0° |
| C | C17 | C16 | H8 | 179.7° | 60.0° |
| C | C17 | C16 | H9 | 60.2° | 180.0° |
| C | C17 | H10 | H11 | 119.8° | 120.0° |
| C17 | C | N | H13 | 59.1° | 180.0° |
| C17 | C | N | H14 | 60.9° | 60.0° |
| C17 | C | N | H15 | 179.1° | 60.0° |
| C1 | C2 | C3 | H4 | 120.1° | 120.0° |
| C1 | C2 | C3 | H5 | 120.1° | 120.1° |
| C1 | C2 | C3 | C16 | 59.7° | 60.0° |
| C1 | C2 | C3 | N1 | 176.7° | 180.0° |
| C1 | C2 | C3 | H3 | 58.1° | 60.0° |
| C1 | C2 | H4 | H5 | 119.7° | 120.0° |
| C2 | C1 | H6 | H7 | 119.5° | 120.0° |
| C2 | C1 | C | H12 | 63.0° | 60.0° |
| C2 | C3 | C16 | C17 | 60.7° | 60.0° |
| C2 | C3 | C16 | N1 | 121.7° | 120.0° |
| C2 | C3 | C16 | H3 | 117.8° | 120.0° |
| C2 | C3 | N1 | H3 | 118.1° | 120.0° |
| C2 | C3 | N1 | C4 | 159.5° | 155.0° |
| C2 | C3 | N1 | H2 | 79.0° | 25.0° |
| C3 | C2 | H4 | H5 | 119.7° | 120.0° |
| C3 | C2 | C1 | H6 | 177.8° | 60.0° |
| C3 | C2 | C1 | H7 | 62.4° | 180.0° |
| C2 | C3 | C16 | H8 | 179.4° | 60.0° |
| C2 | C3 | C16 | H9 | 59.3° | 180.0° |
| C17 | C16 | C3 | H8 | 120.0° | 120.0° |
| C17 | C16 | C3 | H9 | 120.0° | 120.0° |
| C17 | C16 | C3 | N1 | 177.7° | 180.0° |
| C17 | C16 | C3 | H3 | 57.2° | 60.0° |
| C17 | C16 | H8 | H9 | 120.1° | 120.0° |
| C16 | C17 | H10 | H11 | 119.8° | 119.9° |
| C16 | C17 | C | H12 | 61.7° | 60.0° |
| C16 | C3 | N1 | H3 | 120.0° | 120.0° |
| C16 | C3 | N1 | C4 | 78.6° | 85.0° |
| C16 | C3 | N1 | H2 | 42.9° | 95.0° |
| C16 | C3 | C2 | H4 | 60.4° | 180.0° |
| C16 | C3 | C2 | H5 | 179.8° | 60.0° |
| C3 | C16 | H8 | H9 | 120.1° | 120.0° |
| C3 | C16 | C17 | H10 | 60.3° | 179.9° |
| C3 | C16 | C17 | H11 | 179.8° | 60.0° |
| C3 | N1 | C4 | H2 | 121.5° | 180.0° |
| C3 | N1 | C4 | N2 | 177.0° | 0.0° |
| C3 | N1 | C4 | N5 | 3.1° | 179.7° |
| N1 | C3 | C2 | H4 | 63.3° | 60.0° |
| N1 | C3 | C2 | H5 | 56.5° | 60.0° |
| N1 | C3 | C16 | H8 | 57.7° | 60.0° |
| N1 | C3 | C16 | H9 | 62.4° | 60.0° |
| N1 | C4 | N2 | N5 | 179.9° | 179.7° |
| N1 | C4 | N2 | C5 | 179.9° | 180.0° |
| N1 | C4 | N5 | C7 | 180.0° | 180.0° |
| C4 | N1 | C3 | H3 | 41.5° | 35.0° |
| N2 | C4 | N5 | C7 | 0.1° | 0.3° |
| C4 | N2 | C5 | C6 | 0.0° | 0.0° |
| C4 | N2 | C5 | H1 | 179.9° | 180.0° |
| N2 | C4 | N1 | H2 | 55.5° | 180.0° |
| N5 | C4 | N2 | C5 | 0.0° | 0.3° |
| C4 | N5 | C7 | C6 | 0.2° | 0.1° |
| C4 | N5 | C7 | C8 | 180.0° | 180.0° |
| N5 | C4 | N1 | H2 | 124.6° | 0.3° |
| N2 | C5 | C6 | H1 | 180.0° | 180.0° |
| N2 | C5 | C6 | C7 | 0.1° | 0.3° |
| N2 | C5 | C6 | F | 180.0° | 180.0° |
| N5 | C7 | C6 | C5 | 0.1° | 0.2° |
| N5 | C7 | C6 | C8 | 179.8° | 180.0° |
| N5 | C7 | C6 | F | 179.9° | 179.9° |
| N5 | C7 | C8 | C9 | 8.9° | 0.3° |
| N5 | C7 | C8 | C15 | 171.4° | 180.0° |
| C5 | C6 | C7 | F | 179.9° | 179.7° |
| C5 | C6 | C7 | C8 | 180.0° | 179.7° |
| C11 | C10 | C9 | H20 | 120.1° | 120.0° |
| C11 | C10 | C9 | H21 | 120.1° | 120.0° |
| C10 | C11 | C13 | C12 | 101.0° | 107.5° |
| C10 | C11 | C13 | H22 | 148.5° | 145.0° |
| C10 | C11 | C12 | H22 | 147.7° | 145.0° |
| C11 | C10 | C9 | C8 | 97.0° | 90.0° |
| C11 | C10 | C9 | N3 | 82.9° | 90.2° |
| C11 | C10 | H20 | H21 | 119.7° | 119.9° |
| C10 | C11 | C13 | H23 | 149.5° | 145.0° |
| C10 | C11 | C13 | H24 | 8.4° | 0.0° |
| C10 | C11 | C12 | H25 | 148.5° | 0.0° |
| C10 | C11 | C12 | H26 | 7.5° | 145.0° |
| C9 | C10 | C11 | C13 | 134.5° | 116.4° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C9 | C10 | C11 | C12 | 70.7° | 175.0° |
| C10 | C9 | C8 | N3 | 179.9° | 179.8° |
| C10 | C9 | C8 | C15 | 179.9° | 179.7° |
| C10 | C9 | N3 | C14 | 0.1° | 0.1° |
| C10 | C9 | N3 | N4 | 180.0° | 179.8° |
| C9 | C10 | H20 | H21 | 119.6° | 120.0° |
| C9 | C10 | C11 | H22 | 77.0° | 29.3° |
| C11 | C13 | C12 | H23 | 109.5° | 107.5° |
| C11 | C13 | C12 | H24 | 109.4° | 107.5° |
| C13 | C11 | C12 | H22 | 110.3° | 107.5° |
| C13 | C11 | C10 | H20 | 14.4° | 3.7° |
| C13 | C11 | C10 | H21 | 105.4° | 123.6° |
| C11 | C13 | H23 | H24 | 144.7° | 145.6° |
| C11 | C13 | C12 | H25 | 109.5° | 107.5° |
| C11 | C13 | C12 | H26 | 109.5° | 107.5° |
| C12 | C13 | H23 | H24 | 144.8° | 145.8° |
| C13 | C12 | H25 | H26 | 144.7° | 145.7° |
| C6 | C7 | C8 | C9 | 171.3° | 179.7° |
| C6 | C7 | C8 | C15 | 8.4° | 0.0° |
| C7 | C6 | C5 | H1 | 179.9° | 179.7° |
| C8 | C7 | C6 | F | 0.1° | 0.0° |
| C7 | C8 | C9 | C15 | 179.7° | 179.7° |
| C7 | C8 | C9 | N3 | 179.9° | 179.8° |
| C7 | C8 | C15 | N4 | 179.9° | 180.0° |
| C7 | C8 | C15 | H16 | 0.0° | 0.1° |
| C12 | C11 | C10 | H20 | 49.4° | 64.9° |
| C12 | C11 | C10 | H21 | 169.2° | 55.0° |
| C11 | C12 | H25 | H26 | 144.7° | 145.7° |
| F | C6 | C5 | H1 | 0.0° | 0.0° |
| C8 | C9 | N3 | C14 | 180.0° | 179.9° |
| C8 | C9 | N3 | N4 | 0.1° | 0.4° |
| C9 | C8 | C15 | N4 | 0.2° | 0.3° |
| C9 | C8 | C15 | H16 | 179.8° | 179.8° |
| C8 | C9 | C10 | H20 | 142.9° | 30.0° |
| C8 | C9 | C10 | H21 | 23.2° | 150.0° |
| N3 | C9 | C8 | C15 | 0.2° | 0.4° |
| C9 | N3 | C14 | N4 | 179.9° | 179.6° |
| C9 | N3 | N4 | C15 | 0.0° | 0.2° |
| C9 | N3 | C14 | H17 | 179.9° | 89.6° |
| C9 | N3 | C14 | H18 | 60.1° | 30.3° |
| C9 | N3 | C14 | H19 | 59.9° | 150.3° |
| N3 | C9 | C10 | H20 | 37.2° | 149.8° |
| N3 | C9 | C10 | H21 | 157.0° | 29.8° |
| C8 | C15 | N4 | N3 | 0.1° | 0.0° |
| C8 | C15 | N4 | H16 | 180.0° | 179.9° |
| C14 | N3 | N4 | C15 | 179.9° | 179.9° |
| N3 | C14 | H17 | H18 | 120.0° | 120.0° |
| N3 | C14 | H17 | H19 | 120.0° | 120.1° |
| N3 | C14 | H18 | H19 | 120.0° | 120.0° |
| N3 | N4 | C15 | H16 | 179.9° | 179.9° |
| N4 | N3 | C14 | H17 | 0.0° | 90.0° |
| N4 | N3 | C14 | H18 | 120.0° | 150.0° |
| N4 | N3 | C14 | H19 | 120.0° | 30.1° |
| H2 | N1 | C3 | H3 | 162.9° | 145.0° |
| H3 | C3 | C2 | H4 | 178.2° | 60.0° |
| H3 | C3 | C2 | H5 | 62.0° | 179.9° |
| H3 | C3 | C16 | H8 | 62.8° | 179.9° |
| H3 | C3 | C16 | H9 | 177.1° | 60.0° |
| H4 | C2 | C1 | H6 | 57.7° | 60.0° |
| H4 | C2 | C1 | H7 | 177.4° | 60.0° |
| H5 | C2 | C1 | H6 | 62.1° | 180.0° |
| H5 | C2 | C1 | H7 | 57.7° | 59.9° |
| H6 | C1 | C | H12 | 57.2° | 179.9° |
| H7 | C1 | C | H12 | 176.9° | 60.0° |
| H8 | C16 | C17 | H10 | 59.7° | 60.0° |
| H8 | C16 | C17 | H11 | 60.2° | 180.0° |
| H9 | C16 | C17 | H10 | 179.8° | 60.0° |
| H9 | C16 | C17 | H11 | 59.9° | 60.0° |
| H10 | C17 | C | H12 | 178.3° | 60.0° |
| H11 | C17 | C | H12 | 58.3° | 180.0° |
| H12 | C | N | H13 | 60.6° | 60.0° |
| H12 | C | N | H14 | 179.4° | 60.0° |
| H12 | C | N | H15 | 59.4° | 180.0° |
| H13 | N | H14 | H15 | 120.0° | 119.9° |
| H17 | C14 | H18 | H19 | 120.0° | 120.1° |
| H20 | C10 | C11 | H22 | 162.9° | 149.4° |
| H21 | C10 | C11 | H22 | 43.1° | 90.7° |
| H22 | C11 | C13 | H23 | 0.9° | 0.1° |
| H22 | C11 | C13 | H24 | 140.1° | 145.0° |
| H22 | C11 | C12 | H25 | 0.8° | 145.0° |
| H22 | C11 | C12 | H26 | 140.2° | 0.0° |
| H23 | C13 | C12 | H25 | 0.0° | 145.1° |
| H23 | C13 | C12 | H26 | 141.0° | 0.1° |
| H24 | C13 | C12 | H25 | 141.1° | 0.0° |
| H24 | C13 | C12 | H26 | 0.1° | 145.0° |
