LIR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | N5 | sing | 1.41Å | 1.36Å | |
| C4 | C3 | sing | 1.41Å | 1.46Å | |
| C4 | O10 | doub | 1.22Å | 1.21Å | |
| C7 | N6 | doub | 1.35Å | 1.35Å | Aromatic |
| C7 | N12 | sing | 1.39Å | 1.43Å | |
| C7 | N8 | sing | 1.35Å | 1.35Å | Aromatic |
| N12 | C13 | sing | 1.49Å | 1.46Å | |
| N12 | C17 | sing | 1.48Å | 1.49Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.10Å | 1.10Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | H151 | sing | 1.10Å | 1.10Å | |
| C15 | H152 | sing | 1.10Å | 1.10Å | |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| C17 | H171 | sing | 1.10Å | 1.10Å | |
| C17 | H172 | sing | 1.10Å | 1.10Å | |
| C20 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.44Å | Aromatic |
| C20 | C19 | sing | 1.50Å | 1.50Å | |
| C21 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.09Å | 1.08Å | |
| C22 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.09Å | 1.08Å | |
| C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.09Å | 1.08Å | |
| C26 | C25 | sing | 1.43Å | 1.43Å | |
| C26 | N27 | trip | 1.16Å | 1.16Å | |
| C1 | O9 | doub | 1.22Å | 1.22Å | |
| C1 | C2 | sing | 1.41Å | 1.47Å | |
| C1 | N5 | sing | 1.41Å | 1.36Å | |
| C2 | N6 | sing | 1.36Å | 1.46Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.30Å | Aromatic |
| C3 | N8 | sing | 1.36Å | 1.47Å | Aromatic |
| N5 | C11 | sing | 1.45Å | 1.46Å | |
| N6 | C19 | sing | 1.45Å | 1.46Å | |
| N8 | HN8 | sing | 1.02Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C14 | N18 | sing | 1.46Å | 1.46Å | |
| C14 | H14 | sing | 1.10Å | 1.10Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C16 | H162 | sing | 1.10Å | 1.10Å | |
| N18 | H181 | sing | 1.00Å | 1.00Å | |
| N18 | H182 | sing | 1.00Å | 1.00Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.10Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C4 | C3 | 105.3° | 100.2° |
| N5 | C4 | O10 | 128.0° | 127.9° |
| C4 | N5 | C1 | 111.9° | 116.2° |
| C4 | N5 | C11 | 124.0° | 122.5° |
| C3 | C4 | O10 | 126.7° | 131.9° |
| C4 | C3 | C2 | 108.7° | 111.7° |
| C4 | C3 | N8 | 141.1° | 140.6° |
| N6 | C7 | N12 | 120.7° | 126.4° |
| N6 | C7 | N8 | 112.8° | 108.2° |
| C7 | N6 | C2 | 106.1° | 108.2° |
| C7 | N6 | C19 | 124.0° | 125.8° |
| N12 | C7 | N8 | 126.6° | 125.3° |
| C7 | N12 | C13 | 110.5° | 123.0° |
| C7 | N12 | C17 | 112.9° | 122.1° |
| C7 | N8 | C3 | 103.6° | 108.2° |
| C7 | N8 | HN8 | 128.2° | 125.4° |
| C13 | N12 | C17 | 113.8° | 114.9° |
| N12 | C13 | C14 | 112.3° | 110.2° |
| N12 | C13 | H131 | 108.5° | 107.6° |
| N12 | C13 | H132 | 107.9° | 108.3° |
| N12 | C17 | C16 | 110.6° | 110.4° |
| N12 | C17 | H171 | 109.1° | 109.1° |
| N12 | C17 | H172 | 108.9° | 107.8° |
| C14 | C13 | H131 | 108.5° | 111.9° |
| C14 | C13 | H132 | 107.9° | 110.8° |
| C13 | C14 | C15 | 110.3° | 110.2° |
| C13 | C14 | N18 | 106.3° | 110.1° |
| C13 | C14 | H14 | 112.9° | 109.2° |
| H131 | C13 | H132 | 111.7° | 107.8° |
| C14 | C15 | C16 | 108.6° | 111.1° |
| C14 | C15 | H151 | 109.8° | 110.2° |
| C14 | C15 | H152 | 110.0° | 110.3° |
| C15 | C14 | N18 | 114.6° | 110.0° |
| C15 | C14 | H14 | 104.4° | 108.9° |
| C16 | C15 | H151 | 109.8° | 109.0° |
| C16 | C15 | H152 | 110.0° | 109.3° |
| C15 | C16 | C17 | 108.9° | 112.0° |
| C15 | C16 | H161 | 109.7° | 108.8° |
| C15 | C16 | H162 | 109.8° | 110.0° |
| H151 | C15 | H152 | 108.7° | 106.8° |
| C16 | C17 | H171 | 109.1° | 110.4° |
| C16 | C17 | H172 | 108.9° | 110.9° |
| C17 | C16 | H161 | 109.7° | 109.0° |
| C17 | C16 | H162 | 109.8° | 109.8° |
| H171 | C17 | H172 | 110.3° | 108.2° |
| C21 | C20 | C25 | 118.2° | 120.6° |
| C21 | C20 | C19 | 117.3° | 118.2° |
| C20 | C21 | C22 | 120.7° | 119.7° |
| C20 | C21 | H21 | 119.6° | 120.9° |
| C25 | C20 | C19 | 124.5° | 121.2° |
| C20 | C25 | C24 | 120.8° | 119.7° |
| C20 | C25 | C26 | 122.6° | 121.4° |
| C20 | C19 | N6 | 117.3° | 109.7° |
| C20 | C19 | H191 | 106.9° | 110.9° |
| C20 | C19 | H192 | 105.1° | 110.9° |
| C22 | C21 | H21 | 119.7° | 119.4° |
| C21 | C22 | C23 | 120.2° | 120.0° |
| C21 | C22 | H22 | 119.9° | 120.0° |
| C23 | C22 | H22 | 119.9° | 120.0° |
| C22 | C23 | C24 | 120.4° | 120.0° |
| C22 | C23 | H23 | 119.8° | 120.0° |
| C23 | C24 | C25 | 119.5° | 119.9° |
| C23 | C24 | H24 | 120.2° | 119.1° |
| C24 | C23 | H23 | 119.8° | 120.0° |
| C25 | C24 | H24 | 120.2° | 120.9° |
| C24 | C25 | C26 | 116.6° | 118.9° |
| C25 | C26 | N27 | 173.5° | 180.0° |
| O9 | C1 | C2 | 127.2° | 132.2° |
| O9 | C1 | N5 | 127.9° | 127.6° |
| C2 | C1 | N5 | 104.9° | 100.2° |
| C1 | C2 | N6 | 143.5° | 140.7° |
| C1 | C2 | C3 | 109.2° | 111.7° |
| C1 | N5 | C11 | 124.0° | 121.2° |
| N6 | C2 | C3 | 107.3° | 107.7° |
| C2 | N6 | C19 | 129.9° | 126.0° |
| C2 | C3 | N8 | 110.2° | 107.6° |
| C3 | N8 | HN8 | 128.2° | 126.4° |
| N5 | C11 | H111 | 109.5° | 110.1° |
| N5 | C11 | H112 | 109.5° | 110.3° |
| N5 | C11 | H113 | 109.5° | 110.2° |
| N6 | C19 | H191 | 106.9° | 109.5° |
| N6 | C19 | H192 | 105.1° | 109.5° |
| H111 | C11 | H112 | 109.4° | 108.7° |
| H111 | C11 | H113 | 109.5° | 108.8° |
| H112 | C11 | H113 | 109.5° | 108.7° |
| N18 | C14 | H14 | 108.5° | 108.6° |
| C14 | N18 | H181 | 109.5° | 118.0° |
| C14 | N18 | H182 | 109.4° | 118.1° |
| H161 | C16 | H162 | 109.0° | 107.1° |
| H181 | N18 | H182 | 109.4° | 122.4° |
| H191 | C19 | H192 | 115.8° | 106.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C4 | C3 | O10 | 178.5° | 179.8° |
| C4 | N5 | C1 | O9 | 180.0° | 180.0° |
| C4 | N5 | C1 | C2 | 1.7° | 0.1° |
| C4 | N5 | C1 | C11 | 178.0° | 179.9° |
| N5 | C4 | C3 | C2 | 0.7° | 0.0° |
| N5 | C4 | C3 | N8 | 179.5° | 180.0° |
| C4 | N5 | C11 | H111 | 162.4° | 176.2° |
| C4 | N5 | C11 | H112 | 77.6° | 63.8° |
| C4 | N5 | C11 | H113 | 42.5° | 56.2° |
| C4 | C3 | N8 | C7 | 178.7° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | N5 | C1 | 1.5° | 0.1° |
| C4 | C3 | C2 | N6 | 179.8° | 180.0° |
| C4 | C3 | C2 | N8 | 179.2° | 180.0° |
| C3 | C4 | N5 | C11 | 179.6° | 180.0° |
| C4 | C3 | N8 | HN8 | 1.3° | 0.0° |
| O10 | C4 | N5 | C1 | 180.0° | 179.8° |
| O10 | C4 | C3 | C2 | 179.2° | 179.8° |
| O10 | C4 | C3 | N8 | 2.0° | 0.1° |
| O10 | C4 | N5 | C11 | 2.0° | 0.2° |
| N6 | C7 | N12 | N8 | 179.5° | 180.0° |
| N6 | C7 | N12 | C13 | 91.2° | 90.7° |
| N6 | C7 | N12 | C17 | 140.0° | 90.0° |
| C7 | N6 | C19 | C20 | 135.4° | 89.9° |
| C7 | N6 | C2 | C1 | 178.1° | 179.9° |
| C7 | N6 | C2 | C19 | 179.6° | 179.9° |
| C7 | N6 | C2 | C3 | 1.0° | 0.0° |
| N6 | C7 | N8 | C3 | 0.8° | 0.0° |
| N6 | C7 | N8 | HN8 | 179.2° | 180.0° |
| C7 | N6 | C19 | H191 | 104.6° | 32.0° |
| C7 | N6 | C19 | H192 | 19.1° | 148.3° |
| C7 | N12 | C13 | C17 | 128.3° | 179.4° |
| C7 | N12 | C13 | C14 | 178.0° | 122.6° |
| C7 | N12 | C13 | H131 | 62.0° | 115.1° |
| C7 | N12 | C13 | H132 | 59.3° | 1.3° |
| C7 | N12 | C17 | C16 | 178.6° | 125.0° |
| C7 | N12 | C17 | H171 | 61.4° | 3.6° |
| C7 | N12 | C17 | H172 | 59.1° | 113.6° |
| N12 | C7 | N6 | C2 | 179.3° | 180.0° |
| N12 | C7 | N8 | C3 | 179.6° | 180.0° |
| N12 | C7 | N6 | C19 | 0.3° | 0.1° |
| N12 | C7 | N8 | HN8 | 0.3° | 0.0° |
| N8 | C7 | N12 | C13 | 88.3° | 89.3° |
| N8 | C7 | N12 | C17 | 40.5° | 90.0° |
| N8 | C7 | N6 | C2 | 1.1° | 0.0° |
| C7 | N8 | C3 | C2 | 0.1° | 0.0° |
| C7 | N8 | C3 | HN8 | 180.0° | 180.0° |
| N8 | C7 | N6 | C19 | 179.3° | 179.9° |
| N12 | C13 | C14 | H131 | 120.0° | 119.7° |
| N12 | C13 | C14 | H132 | 118.8° | 119.9° |
| N12 | C13 | H131 | H132 | 118.9° | 116.7° |
| N12 | C13 | C14 | C15 | 55.6° | 55.8° |
| C13 | N12 | C17 | C16 | 54.4° | 54.3° |
| C13 | N12 | C17 | H171 | 65.6° | 175.8° |
| C13 | N12 | C17 | H172 | 173.9° | 67.0° |
| N12 | C13 | C14 | N18 | 179.6° | 177.2° |
| N12 | C13 | C14 | H14 | 60.7° | 63.7° |
| C17 | N12 | C13 | C14 | 53.7° | 56.7° |
| C17 | N12 | C13 | H131 | 66.3° | 65.5° |
| C17 | N12 | C13 | H132 | 172.5° | 178.1° |
| N12 | C17 | C16 | C15 | 57.1° | 52.0° |
| N12 | C17 | C16 | H171 | 120.0° | 120.7° |
| N12 | C17 | C16 | H172 | 119.5° | 119.5° |
| N12 | C17 | H171 | H172 | 119.5° | 117.0° |
| N12 | C17 | C16 | H161 | 62.8° | 68.4° |
| N12 | C17 | C16 | H162 | 177.4° | 174.6° |
| C14 | C13 | H131 | H132 | 118.8° | 122.1° |
| C13 | C14 | C15 | N18 | 119.9° | 121.5° |
| C13 | C14 | C15 | H14 | 121.6° | 119.7° |
| C13 | C14 | C15 | C16 | 59.0° | 55.6° |
| C13 | C14 | C15 | H151 | 179.1° | 65.3° |
| C13 | C14 | C15 | H152 | 61.3° | 177.0° |
| C13 | C14 | N18 | H14 | 121.7° | 119.4° |
| C13 | C14 | N18 | H181 | 78.3° | 5.1° |
| C13 | C14 | N18 | H182 | 41.7° | 161.5° |
| H131 | C13 | C14 | C15 | 64.4° | 63.9° |
| H131 | C13 | C14 | N18 | 60.4° | 57.5° |
| H131 | C13 | C14 | H14 | 179.3° | 176.6° |
| H132 | C13 | C14 | C15 | 174.4° | 175.7° |
| H132 | C13 | C14 | N18 | 60.8° | 62.9° |
| H132 | C13 | C14 | H14 | 58.1° | 56.2° |
| C14 | C15 | C16 | H151 | 120.0° | 121.6° |
| C14 | C15 | C16 | H152 | 120.4° | 121.9° |
| C14 | C15 | H151 | H152 | 120.4° | 119.8° |
| C14 | C15 | C16 | C17 | 59.8° | 54.1° |
| C15 | C14 | N18 | H14 | 116.2° | 119.0° |
| C14 | C15 | C16 | H161 | 60.2° | 66.4° |
| C14 | C15 | C16 | H162 | 180.0° | 176.6° |
| C15 | C14 | N18 | H181 | 159.6° | 116.4° |
| C15 | C14 | N18 | H182 | 80.4° | 77.0° |
| C16 | C15 | H151 | H152 | 120.3° | 118.0° |
| C15 | C16 | C17 | H161 | 120.0° | 120.4° |
| C15 | C16 | C17 | H162 | 120.3° | 122.5° |
| C15 | C16 | C17 | H171 | 62.9° | 172.7° |
| C15 | C16 | C17 | H172 | 176.7° | 67.4° |
| C16 | C15 | C14 | N18 | 179.0° | 177.1° |
| C16 | C15 | C14 | H14 | 62.5° | 64.1° |
| C15 | C16 | H161 | H162 | 120.3° | 118.9° |
| H151 | C15 | C16 | C17 | 179.8° | 67.5° |
| H151 | C15 | C14 | N18 | 61.0° | 56.2° |
| H151 | C15 | C14 | H14 | 57.5° | 175.0° |
| H151 | C15 | C16 | H161 | 59.8° | 172.0° |
| H151 | C15 | C16 | H162 | 60.0° | 54.9° |
| H152 | C15 | C16 | C17 | 60.6° | 176.0° |
| H152 | C15 | C14 | N18 | 58.6° | 61.6° |
| H152 | C15 | C14 | H14 | 177.1° | 57.3° |
| H152 | C15 | C16 | H161 | 179.4° | 55.5° |
| H152 | C15 | C16 | H162 | 59.6° | 61.5° |
| C16 | C17 | H171 | H172 | 119.6° | 121.5° |
| C17 | C16 | H161 | H162 | 120.2° | 118.8° |
| H171 | C17 | C16 | H161 | 177.2° | 52.3° |
| H171 | C17 | C16 | H162 | 57.4° | 64.8° |
| H172 | C17 | C16 | H161 | 56.7° | 172.2° |
| H172 | C17 | C16 | H162 | 63.1° | 55.1° |
| C21 | C20 | C25 | C19 | 179.1° | 179.9° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 1.7° | 0.0° |
| C20 | C21 | C22 | H22 | 178.4° | 180.0° |
| C21 | C20 | C25 | C24 | 1.9° | 0.1° |
| C21 | C20 | C25 | C26 | 179.6° | 180.0° |
| C21 | C20 | C19 | N6 | 126.8° | 45.0° |
| C21 | C20 | C19 | H191 | 6.7° | 166.0° |
| C21 | C20 | C19 | H192 | 116.9° | 75.9° |
| C25 | C20 | C21 | C22 | 1.9° | 0.1° |
| C25 | C20 | C21 | H21 | 178.1° | 180.0° |
| C20 | C25 | C24 | C23 | 1.7° | 0.1° |
| C20 | C25 | C24 | C26 | 178.6° | 179.9° |
| C20 | C25 | C24 | H24 | 178.3° | 180.0° |
| C20 | C25 | C26 | N27 | 65.9° | 83.7° |
| C25 | C20 | C19 | N6 | 52.4° | 135.0° |
| C25 | C20 | C19 | H191 | 172.4° | 14.0° |
| C25 | C20 | C19 | H192 | 64.0° | 104.0° |
| C19 | C20 | C21 | C22 | 178.9° | 180.0° |
| C19 | C20 | C21 | H21 | 1.1° | 0.0° |
| C19 | C20 | C25 | C24 | 179.0° | 180.0° |
| C19 | C20 | C25 | C26 | 0.5° | 0.1° |
| C20 | C19 | N6 | C2 | 45.1° | 90.0° |
| C20 | C19 | N6 | H191 | 120.0° | 121.9° |
| C20 | C19 | N6 | H192 | 116.4° | 121.8° |
| C20 | C19 | H191 | H192 | 116.8° | 120.7° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.4° | 0.0° |
| C21 | C22 | C23 | H23 | 178.6° | 180.0° |
| H21 | C21 | C22 | C23 | 178.3° | 180.0° |
| H21 | C21 | C22 | H22 | 1.7° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 1.4° | 0.0° |
| C22 | C23 | C24 | H24 | 178.6° | 180.0° |
| H22 | C22 | C23 | C24 | 178.6° | 180.0° |
| H22 | C22 | C23 | H23 | 1.4° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 179.7° | 180.0° |
| C24 | C25 | C26 | N27 | 115.5° | 96.4° |
| C25 | C24 | C23 | H23 | 178.6° | 180.0° |
| H24 | C24 | C25 | C26 | 0.3° | 0.1° |
| H24 | C24 | C23 | H23 | 1.4° | 0.0° |
| O9 | C1 | C2 | N5 | 178.3° | 179.9° |
| O9 | C1 | C2 | N6 | 1.4° | 0.1° |
| O9 | C1 | C2 | C3 | 179.5° | 180.0° |
| O9 | C1 | N5 | C11 | 2.0° | 0.1° |
| C1 | C2 | N6 | C3 | 179.1° | 179.9° |
| C1 | C2 | C3 | N8 | 178.9° | 179.9° |
| C2 | C1 | N5 | C11 | 179.7° | 180.0° |
| C1 | C2 | N6 | C19 | 1.4° | 0.0° |
| N5 | C1 | C2 | N6 | 179.7° | 180.0° |
| N5 | C1 | C2 | C3 | 1.2° | 0.1° |
| C1 | N5 | C11 | H111 | 19.8° | 3.7° |
| C1 | N5 | C11 | H112 | 100.2° | 116.3° |
| C1 | N5 | C11 | H113 | 139.7° | 123.7° |
| N6 | C2 | C3 | N8 | 0.5° | 0.0° |
| C2 | N6 | C19 | H191 | 74.9° | 148.2° |
| C2 | N6 | C19 | H192 | 161.4° | 31.8° |
| C3 | C2 | N6 | C19 | 179.4° | 179.9° |
| C2 | C3 | N8 | HN8 | 179.9° | 180.0° |
| N5 | C11 | H111 | H112 | 120.0° | 120.9° |
| N5 | C11 | H111 | H113 | 120.0° | 120.9° |
| N5 | C11 | H112 | H113 | 120.0° | 120.9° |
| N6 | C19 | H191 | H192 | 116.8° | 118.2° |
| H111 | C11 | H112 | H113 | 120.0° | 118.2° |
| C14 | N18 | H181 | H182 | 120.0° | 166.0° |
| H14 | C14 | N18 | H181 | 43.4° | 124.6° |
| H14 | C14 | N18 | H182 | 163.4° | 42.0° |
