HA2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.52Å | 1.52Å | |
| C7 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C8 | sing | 1.43Å | 1.43Å | |
| C8 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.42Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.41Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | C14 | sing | 1.54Å | 1.54Å | |
| C14 | C15 | sing | 1.56Å | 1.56Å | |
| C15 | N2 | sing | 1.46Å | 1.46Å | |
| C15 | C16 | sing | 1.54Å | 1.54Å | |
| C16 | N3 | sing | 1.49Å | 1.49Å | |
| N3 | O2 | sing | 1.35Å | 1.35Å | |
| N3 | C17 | sing | 1.35Å | 1.35Å | |
| C17 | O3 | doub | 1.24Å | 1.24Å | |
| C17 | C18 | sing | 1.52Å | 1.52Å | |
| C18 | C19 | sing | 1.52Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.52Å | 1.52Å | |
| C22 | O5 | doub | 1.23Å | 1.23Å | |
| C22 | O4 | sing | 1.26Å | 1.26Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7C1 | sing | 1.10Å | 1.10Å | |
| C7 | H7C2 | sing | 1.10Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C15 | H15 | sing | 1.10Å | 1.10Å | |
| N2 | H2N1 | sing | 1.00Å | 1.00Å | |
| N2 | H2N2 | sing | 1.00Å | 1.00Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C16 | H162 | sing | 1.10Å | 1.10Å | |
| O2 | HA | sing | 0.95Å | 0.95Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.10Å | 1.10Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| C21 | H211 | sing | 1.10Å | 1.10Å | |
| C21 | H212 | sing | 1.10Å | 1.10Å | |
| O4 | H4 | sing | 0.95Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 119.1° | 119.1° |
| C3 | C2 | C1 | 121.5° | 121.5° |
| C2 | C3 | H3 | 120.4° | 120.4° |
| C3 | C2 | H2 | 119.2° | 119.2° |
| C3 | C4 | C5 | 119.5° | 119.5° |
| C3 | C4 | C7 | 121.2° | 121.2° |
| C4 | C3 | H3 | 120.4° | 120.4° |
| C2 | C1 | C6 | 119.3° | 119.3° |
| C1 | C2 | H2 | 119.2° | 119.2° |
| C2 | C1 | H1 | 120.4° | 120.4° |
| C1 | C6 | C5 | 119.5° | 119.5° |
| C6 | C1 | H1 | 120.3° | 120.3° |
| C1 | C6 | H6 | 120.3° | 120.3° |
| C6 | C5 | C4 | 121.1° | 121.1° |
| C5 | C6 | H6 | 120.3° | 120.3° |
| C6 | C5 | H5 | 119.4° | 119.4° |
| C5 | C4 | C7 | 119.4° | 119.4° |
| C4 | C5 | H5 | 119.5° | 119.5° |
| C4 | C7 | O1 | 111.4° | 111.4° |
| C4 | C7 | H7C1 | 108.8° | 108.8° |
| C4 | C7 | H7C2 | 108.4° | 108.4° |
| C7 | O1 | C8 | 123.9° | 123.9° |
| O1 | C7 | H7C1 | 108.8° | 108.8° |
| O1 | C7 | H7C2 | 108.4° | 108.4° |
| O1 | C8 | C13 | 120.2° | 120.2° |
| O1 | C8 | C9 | 120.0° | 120.0° |
| C13 | C8 | C9 | 119.8° | 119.8° |
| C8 | C13 | C12 | 120.1° | 120.1° |
| C8 | C13 | H13 | 120.0° | 120.0° |
| C8 | C9 | C10 | 119.9° | 119.9° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| C13 | C12 | C11 | 119.8° | 119.8° |
| C12 | C13 | H13 | 120.0° | 119.9° |
| C13 | C12 | H12 | 120.1° | 120.1° |
| C12 | C11 | C10 | 120.4° | 120.4° |
| C12 | C11 | C14 | 121.0° | 121.0° |
| C11 | C12 | H12 | 120.1° | 120.1° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C10 | C9 | H9 | 120.1° | 120.1° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | C14 | 118.6° | 118.6° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C11 | C14 | C15 | 111.6° | 111.6° |
| C11 | C14 | H141 | 108.8° | 108.8° |
| C11 | C14 | H142 | 108.3° | 108.3° |
| C14 | C15 | N2 | 110.1° | 110.1° |
| C14 | C15 | C16 | 110.4° | 110.4° |
| C15 | C14 | H141 | 108.7° | 108.7° |
| C15 | C14 | H142 | 108.3° | 108.3° |
| C14 | C15 | H15 | 108.2° | 108.2° |
| N2 | C15 | C16 | 109.0° | 109.0° |
| N2 | C15 | H15 | 109.7° | 109.7° |
| C15 | N2 | H2N1 | 109.5° | 109.5° |
| C15 | N2 | H2N2 | 109.5° | 109.5° |
| C15 | C16 | N3 | 111.6° | 111.6° |
| C16 | C15 | H15 | 109.4° | 109.4° |
| C15 | C16 | H161 | 108.8° | 108.8° |
| C15 | C16 | H162 | 108.3° | 108.3° |
| C16 | N3 | O2 | 119.8° | 119.8° |
| C16 | N3 | C17 | 119.8° | 119.8° |
| N3 | C16 | H161 | 108.8° | 108.8° |
| N3 | C16 | H162 | 108.3° | 108.3° |
| O2 | N3 | C17 | 120.3° | 120.3° |
| N3 | O2 | HA | 109.5° | 109.5° |
| N3 | C17 | O3 | 120.9° | 120.9° |
| N3 | C17 | C18 | 118.8° | 118.8° |
| O3 | C17 | C18 | 120.3° | 120.3° |
| C17 | C18 | C19 | 111.1° | 111.1° |
| C17 | C18 | H181 | 108.9° | 108.9° |
| C17 | C18 | H182 | 108.5° | 108.5° |
| C18 | C19 | C20 | 110.0° | 110.0° |
| C19 | C18 | H181 | 108.9° | 108.9° |
| C19 | C18 | H182 | 108.6° | 108.6° |
| C18 | C19 | H191 | 109.3° | 109.3° |
| C18 | C19 | H192 | 109.2° | 109.2° |
| C19 | C20 | C21 | 110.2° | 110.2° |
| C20 | C19 | H191 | 109.3° | 109.3° |
| C20 | C19 | H192 | 109.2° | 109.2° |
| C19 | C20 | H201 | 109.2° | 109.2° |
| C19 | C20 | H202 | 109.1° | 109.1° |
| C20 | C21 | C22 | 110.8° | 110.8° |
| C21 | C20 | H201 | 109.2° | 109.2° |
| C21 | C20 | H202 | 109.0° | 109.0° |
| C20 | C21 | H211 | 109.0° | 109.0° |
| C20 | C21 | H212 | 108.7° | 108.7° |
| C21 | C22 | O5 | 116.4° | 116.4° |
| C21 | C22 | O4 | 117.7° | 117.7° |
| C22 | C21 | H211 | 109.0° | 109.0° |
| C22 | C21 | H212 | 108.7° | 108.7° |
| O5 | C22 | O4 | 126.0° | 126.0° |
| C22 | O4 | H4 | 109.5° | 109.5° |
| H7C1 | C7 | H7C2 | 111.0° | 111.0° |
| H141 | C14 | H142 | 111.2° | 111.2° |
| H2N1 | N2 | H2N2 | 109.4° | 109.4° |
| H161 | C16 | H162 | 111.2° | 111.2° |
| H181 | C18 | H182 | 110.8° | 110.8° |
| H191 | C19 | H192 | 109.8° | 109.8° |
| H201 | C20 | H202 | 110.0° | 110.0° |
| H211 | C21 | H212 | 110.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.6° |
| C2 | C3 | C4 | C7 | 179.7° | 179.7° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.6° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | C7 | 179.8° | 179.8° |
| C3 | C4 | C7 | O1 | 4.0° | 4.0° |
| C4 | C3 | C2 | H2 | 179.4° | 179.4° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C7 | H7C1 | 116.0° | 116.0° |
| C3 | C4 | C7 | H7C2 | 123.2° | 123.2° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.5° |
| C1 | C2 | C3 | H3 | 179.4° | 179.4° |
| C2 | C1 | C6 | H6 | 179.5° | 179.5° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.5° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.5° | 179.5° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C7 | 179.8° | 179.8° |
| C5 | C6 | C1 | H1 | 179.5° | 179.5° |
| C5 | C4 | C7 | O1 | 175.7° | 175.7° |
| C5 | C4 | C3 | H3 | 179.4° | 179.4° |
| C4 | C5 | C6 | H6 | 179.5° | 179.5° |
| C5 | C4 | C7 | H7C1 | 64.2° | 64.2° |
| C5 | C4 | C7 | H7C2 | 56.6° | 56.6° |
| C4 | C7 | O1 | H7C1 | 120.0° | 120.0° |
| C4 | C7 | O1 | H7C2 | 119.2° | 119.2° |
| C4 | C7 | O1 | C8 | 94.5° | 94.5° |
| C7 | C4 | C3 | H3 | 0.3° | 0.3° |
| C7 | C4 | C5 | H5 | 0.2° | 0.2° |
| C4 | C7 | H7C1 | H7C2 | 119.2° | 119.2° |
| C7 | O1 | C8 | C13 | 138.8° | 138.8° |
| C7 | O1 | C8 | C9 | 42.0° | 42.0° |
| O1 | C7 | H7C1 | H7C2 | 119.2° | 119.2° |
| O1 | C8 | C13 | C9 | 179.2° | 179.2° |
| O1 | C8 | C13 | C12 | 179.7° | 179.7° |
| O1 | C8 | C9 | C10 | 179.9° | 179.9° |
| C8 | O1 | C7 | H7C1 | 145.5° | 145.5° |
| C8 | O1 | C7 | H7C2 | 24.7° | 24.7° |
| O1 | C8 | C13 | H13 | 0.3° | 0.3° |
| O1 | C8 | C9 | H9 | 0.1° | 0.1° |
| C8 | C13 | C12 | H13 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 0.2° | 0.2° |
| C13 | C8 | C9 | C10 | 0.7° | 0.7° |
| C13 | C8 | C9 | H9 | 179.3° | 179.3° |
| C8 | C13 | C12 | H12 | 179.7° | 179.7° |
| C9 | C8 | C13 | C12 | 0.5° | 0.5° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.3° |
| C9 | C8 | C13 | H13 | 179.5° | 179.5° |
| C8 | C9 | C10 | H10 | 179.7° | 179.7° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.7° | 0.7° |
| C13 | C12 | C11 | C14 | 177.6° | 177.6° |
| C12 | C11 | C10 | C9 | 0.5° | 0.5° |
| C12 | C11 | C10 | C14 | 178.3° | 178.3° |
| C12 | C11 | C14 | C15 | 81.5° | 81.5° |
| C11 | C12 | C13 | H13 | 179.7° | 179.8° |
| C12 | C11 | C10 | H10 | 179.5° | 179.5° |
| C12 | C11 | C14 | H141 | 38.5° | 38.5° |
| C12 | C11 | C14 | H142 | 159.4° | 159.4° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C14 | 177.9° | 177.9° |
| C10 | C11 | C14 | C15 | 100.2° | 100.2° |
| C11 | C10 | C9 | H9 | 179.8° | 179.8° |
| C10 | C11 | C12 | H12 | 179.3° | 179.3° |
| C10 | C11 | C14 | H141 | 139.8° | 139.8° |
| C10 | C11 | C14 | H142 | 18.9° | 18.9° |
| C11 | C14 | C15 | H141 | 120.0° | 120.0° |
| C11 | C14 | C15 | H142 | 119.1° | 119.1° |
| C11 | C14 | C15 | N2 | 45.8° | 45.8° |
| C11 | C14 | C15 | C16 | 166.2° | 166.2° |
| C14 | C11 | C12 | H12 | 2.4° | 2.4° |
| C14 | C11 | C10 | H10 | 2.1° | 2.1° |
| C11 | C14 | H141 | H142 | 119.1° | 119.1° |
| C11 | C14 | C15 | H15 | 74.0° | 74.0° |
| C14 | C15 | N2 | C16 | 121.3° | 121.3° |
| C14 | C15 | N2 | H15 | 119.0° | 119.0° |
| C14 | C15 | C16 | H15 | 119.0° | 119.0° |
| C14 | C15 | C16 | N3 | 39.4° | 39.4° |
| C15 | C14 | H141 | H142 | 119.1° | 119.1° |
| C14 | C15 | N2 | H2N1 | 159.0° | 159.0° |
| C14 | C15 | N2 | H2N2 | 81.0° | 81.0° |
| C14 | C15 | C16 | H161 | 159.4° | 159.4° |
| C14 | C15 | C16 | H162 | 79.7° | 79.7° |
| N2 | C15 | C16 | H15 | 119.9° | 119.9° |
| N2 | C15 | C16 | N3 | 81.7° | 81.7° |
| N2 | C15 | C14 | H141 | 165.8° | 165.8° |
| N2 | C15 | C14 | H142 | 73.3° | 73.3° |
| C15 | N2 | H2N1 | H2N2 | 120.0° | 120.0° |
| N2 | C15 | C16 | H161 | 38.3° | 38.3° |
| N2 | C15 | C16 | H162 | 159.2° | 159.2° |
| C15 | C16 | N3 | H161 | 120.0° | 120.0° |
| C15 | C16 | N3 | H162 | 119.1° | 119.1° |
| C15 | C16 | N3 | O2 | 57.8° | 57.8° |
| C15 | C16 | N3 | C17 | 121.1° | 121.1° |
| C16 | C15 | C14 | H141 | 73.8° | 73.8° |
| C16 | C15 | C14 | H142 | 47.2° | 47.2° |
| C16 | C15 | N2 | H2N1 | 79.7° | 79.7° |
| C16 | C15 | N2 | H2N2 | 40.3° | 40.3° |
| C15 | C16 | H161 | H162 | 119.1° | 119.1° |
| C16 | N3 | O2 | C17 | 178.9° | 178.9° |
| C16 | N3 | C17 | O3 | 1.0° | 1.0° |
| C16 | N3 | C17 | C18 | 179.8° | 179.8° |
| N3 | C16 | C15 | H15 | 158.4° | 158.4° |
| N3 | C16 | H161 | H162 | 119.1° | 119.1° |
| C16 | N3 | O2 | HA | 45.2° | 45.2° |
| O2 | N3 | C17 | O3 | 177.9° | 177.9° |
| O2 | N3 | C17 | C18 | 0.9° | 0.9° |
| O2 | N3 | C16 | H161 | 62.2° | 62.2° |
| O2 | N3 | C16 | H162 | 176.9° | 176.9° |
| N3 | C17 | O3 | C18 | 178.8° | 178.8° |
| N3 | C17 | C18 | C19 | 175.0° | 175.0° |
| C17 | N3 | C16 | H161 | 118.9° | 118.9° |
| C17 | N3 | C16 | H162 | 2.0° | 2.0° |
| C17 | N3 | O2 | HA | 135.9° | 135.9° |
| N3 | C17 | C18 | H181 | 55.0° | 55.0° |
| N3 | C17 | C18 | H182 | 65.7° | 65.7° |
| O3 | C17 | C18 | C19 | 3.8° | 3.8° |
| O3 | C17 | C18 | H181 | 123.8° | 123.8° |
| O3 | C17 | C18 | H182 | 115.5° | 115.5° |
| C17 | C18 | C19 | H181 | 120.0° | 120.0° |
| C17 | C18 | C19 | H182 | 119.3° | 119.3° |
| C17 | C18 | C19 | C20 | 113.9° | 113.9° |
| C17 | C18 | H181 | H182 | 119.3° | 119.3° |
| C17 | C18 | C19 | H191 | 126.1° | 126.1° |
| C17 | C18 | C19 | H192 | 5.9° | 5.9° |
| C18 | C19 | C20 | H191 | 120.0° | 120.0° |
| C18 | C19 | C20 | H192 | 119.8° | 119.8° |
| C18 | C19 | C20 | C21 | 151.2° | 151.2° |
| C19 | C18 | H181 | H182 | 119.3° | 119.3° |
| C18 | C19 | H191 | H192 | 119.8° | 119.8° |
| C18 | C19 | C20 | H201 | 31.2° | 31.2° |
| C18 | C19 | C20 | H202 | 89.1° | 89.1° |
| C19 | C20 | C21 | H201 | 120.0° | 120.0° |
| C19 | C20 | C21 | H202 | 119.7° | 119.7° |
| C19 | C20 | C21 | C22 | 126.2° | 126.2° |
| C20 | C19 | C18 | H181 | 6.2° | 6.2° |
| C20 | C19 | C18 | H182 | 126.8° | 126.8° |
| C20 | C19 | H191 | H192 | 119.8° | 119.8° |
| C19 | C20 | H201 | H202 | 119.7° | 119.7° |
| C19 | C20 | C21 | H211 | 113.8° | 113.8° |
| C19 | C20 | C21 | H212 | 6.8° | 6.8° |
| C20 | C21 | C22 | H211 | 120.0° | 120.0° |
| C20 | C21 | C22 | H212 | 119.4° | 119.4° |
| C20 | C21 | C22 | O5 | 139.4° | 139.4° |
| C20 | C21 | C22 | O4 | 40.8° | 40.8° |
| C21 | C20 | C19 | H191 | 88.8° | 88.8° |
| C21 | C20 | C19 | H192 | 31.4° | 31.4° |
| C21 | C20 | H201 | H202 | 119.7° | 119.7° |
| C20 | C21 | H211 | H212 | 119.5° | 119.5° |
| C21 | C22 | O5 | O4 | 179.8° | 179.8° |
| C22 | C21 | C20 | H201 | 6.2° | 6.2° |
| C22 | C21 | C20 | H202 | 114.1° | 114.1° |
| C22 | C21 | H211 | H212 | 119.5° | 119.5° |
| C21 | C22 | O4 | H4 | 179.8° | 179.8° |
| O5 | C22 | C21 | H211 | 19.4° | 19.4° |
| O5 | C22 | C21 | H212 | 101.2° | 101.2° |
| O5 | C22 | O4 | H4 | 0.0° | 0.0° |
| O4 | C22 | C21 | H211 | 160.9° | 160.9° |
| O4 | C22 | C21 | H212 | 78.6° | 78.6° |
| H3 | C3 | C2 | H2 | 0.6° | 0.6° |
| H2 | C2 | C1 | H1 | 0.0° | 0.0° |
| H1 | C1 | C6 | H6 | 0.5° | 0.5° |
| H6 | C6 | C5 | H5 | 0.5° | 0.5° |
| H13 | C13 | C12 | H12 | 0.3° | 0.2° |
| H9 | C9 | C10 | H10 | 0.2° | 0.2° |
| H141 | C14 | C15 | H15 | 46.0° | 46.0° |
| H142 | C14 | C15 | H15 | 166.9° | 166.9° |
| H15 | C15 | N2 | H2N1 | 40.0° | 40.0° |
| H15 | C15 | N2 | H2N2 | 160.0° | 160.0° |
| H15 | C15 | C16 | H161 | 81.6° | 81.6° |
| H15 | C15 | C16 | H162 | 39.3° | 39.3° |
| H181 | C18 | C19 | H191 | 113.9° | 113.9° |
| H181 | C18 | C19 | H192 | 126.0° | 126.0° |
| H182 | C18 | C19 | H191 | 6.8° | 6.8° |
| H182 | C18 | C19 | H192 | 113.4° | 113.4° |
| H191 | C19 | C20 | H201 | 151.2° | 151.2° |
| H191 | C19 | C20 | H202 | 30.9° | 30.9° |
| H192 | C19 | C20 | H201 | 88.6° | 88.6° |
| H192 | C19 | C20 | H202 | 151.1° | 151.1° |
| H201 | C20 | C21 | H211 | 126.2° | 126.2° |
| H201 | C20 | C21 | H212 | 113.2° | 113.2° |
| H202 | C20 | C21 | H211 | 5.9° | 5.9° |
| H202 | C20 | C21 | H212 | 126.5° | 126.5° |
