CII
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C8 | doub | 1.21Å | 1.21Å | |
| C8 | C9 | sing | 1.50Å | 1.50Å | |
| C8 | N3 | sing | 1.33Å | 1.33Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | C14 | sing | 1.52Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.52Å | 1.52Å | |
| C12 | C13 | sing | 1.52Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| N3 | C7 | sing | 1.46Å | 1.46Å | |
| C7 | C15 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.52Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C6 | O2 | doub | 1.22Å | 1.22Å | |
| C6 | N2 | sing | 1.34Å | 1.34Å | |
| N2 | C5 | sing | 1.41Å | 1.41Å | |
| C5 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.26Å | 1.26Å | Aromatic |
| C2 | N1 | doub | 1.25Å | 1.25Å | Aromatic |
| N1 | C3 | sing | 1.35Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.10Å | 1.10Å | |
| N3 | H3 | sing | 1.00Å | 1.00Å | |
| C10 | H101 | sing | 1.10Å | 1.10Å | |
| C10 | H102 | sing | 1.10Å | 1.10Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C11 | H112 | sing | 1.10Å | 1.10Å | |
| C12 | H121 | sing | 1.10Å | 1.10Å | |
| C12 | H122 | sing | 1.10Å | 1.10Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.10Å | 1.10Å | |
| C7 | H7 | sing | 1.10Å | 1.10Å | |
| C15 | H15 | sing | 1.10Å | 1.10Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C16 | H162 | sing | 1.10Å | 1.10Å | |
| C16 | H163 | sing | 1.10Å | 1.10Å | |
| C17 | H171 | sing | 1.10Å | 1.10Å | |
| C17 | H172 | sing | 1.10Å | 1.10Å | |
| C17 | H173 | sing | 1.10Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | HA | sing | 1.00Å | 1.00Å | |
| C3 | HB | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C8 | C9 | 118.6° | 118.6° |
| O1 | C8 | N3 | 120.3° | 120.3° |
| C9 | C8 | N3 | 121.0° | 121.0° |
| C8 | C9 | C10 | 115.6° | 115.6° |
| C8 | C9 | C14 | 107.9° | 107.9° |
| C8 | C9 | H9 | 106.7° | 106.7° |
| C8 | N3 | C7 | 115.2° | 115.2° |
| C8 | N3 | H3 | 122.4° | 122.4° |
| C10 | C9 | C14 | 110.3° | 110.3° |
| C9 | C10 | C11 | 110.4° | 110.4° |
| C10 | C9 | H9 | 104.1° | 104.1° |
| C9 | C10 | H101 | 109.2° | 109.2° |
| C9 | C10 | H102 | 108.9° | 108.9° |
| C9 | C14 | C13 | 111.5° | 111.5° |
| C14 | C9 | H9 | 112.3° | 112.3° |
| C9 | C14 | H141 | 108.8° | 108.8° |
| C9 | C14 | H142 | 108.4° | 108.4° |
| C10 | C11 | C12 | 112.4° | 112.4° |
| C11 | C10 | H101 | 109.2° | 109.2° |
| C11 | C10 | H102 | 108.9° | 108.9° |
| C10 | C11 | H111 | 108.5° | 108.5° |
| C10 | C11 | H112 | 107.8° | 107.8° |
| C11 | C12 | C13 | 110.4° | 110.4° |
| C12 | C11 | H111 | 108.5° | 108.5° |
| C12 | C11 | H112 | 107.9° | 107.9° |
| C11 | C12 | H121 | 109.2° | 109.2° |
| C11 | C12 | H122 | 109.0° | 109.0° |
| C12 | C13 | C14 | 111.7° | 111.7° |
| C13 | C12 | H121 | 109.2° | 109.2° |
| C13 | C12 | H122 | 108.9° | 108.9° |
| C12 | C13 | H131 | 108.8° | 108.8° |
| C12 | C13 | H132 | 108.2° | 108.2° |
| C13 | C14 | H141 | 108.8° | 108.8° |
| C13 | C14 | H142 | 108.3° | 108.3° |
| C14 | C13 | H131 | 108.7° | 108.7° |
| C14 | C13 | H132 | 108.3° | 108.3° |
| N3 | C7 | C15 | 110.7° | 110.7° |
| N3 | C7 | C6 | 107.5° | 107.5° |
| C7 | N3 | H3 | 122.4° | 122.4° |
| N3 | C7 | H7 | 110.6° | 110.6° |
| C15 | C7 | C6 | 111.2° | 111.2° |
| C7 | C15 | C16 | 113.7° | 113.7° |
| C7 | C15 | C17 | 113.5° | 113.5° |
| C15 | C7 | H7 | 106.9° | 106.9° |
| C7 | C15 | H15 | 103.4° | 103.4° |
| C7 | C6 | O2 | 120.8° | 120.8° |
| C7 | C6 | N2 | 114.9° | 114.9° |
| C6 | C7 | H7 | 110.1° | 110.1° |
| C16 | C15 | C17 | 109.3° | 109.3° |
| C16 | C15 | H15 | 108.1° | 108.1° |
| C15 | C16 | H161 | 109.5° | 109.5° |
| C15 | C16 | H162 | 109.5° | 109.5° |
| C15 | C16 | H163 | 109.5° | 109.5° |
| C17 | C15 | H15 | 108.4° | 108.4° |
| C15 | C17 | H171 | 109.5° | 109.5° |
| C15 | C17 | H172 | 109.4° | 109.4° |
| C15 | C17 | H173 | 109.4° | 109.4° |
| O2 | C6 | N2 | 124.3° | 124.3° |
| C6 | N2 | C5 | 125.0° | 125.0° |
| C6 | N2 | HA | 117.5° | 117.5° |
| N2 | C5 | C1 | 123.0° | 123.0° |
| N2 | C5 | C4 | 119.0° | 119.0° |
| C5 | N2 | HA | 117.6° | 117.6° |
| C1 | C5 | C4 | 118.0° | 118.0° |
| C5 | C1 | C2 | 100.9° | 100.9° |
| C5 | C1 | H1 | 129.5° | 129.5° |
| C5 | C4 | C3 | 123.1° | 123.1° |
| C5 | C4 | H4 | 118.4° | 118.4° |
| C1 | C2 | N1 | 156.9° | 156.9° |
| C2 | C1 | H1 | 129.5° | 129.5° |
| C1 | C2 | H2 | 101.6° | 101.6° |
| C2 | N1 | C3 | 102.7° | 102.7° |
| N1 | C2 | H2 | 101.5° | 101.5° |
| N1 | C3 | C4 | 118.3° | 118.3° |
| N1 | C3 | HB | 120.8° | 120.8° |
| C3 | C4 | H4 | 118.5° | 118.5° |
| C4 | C3 | HB | 120.9° | 120.9° |
| H101 | C10 | H102 | 110.2° | 110.2° |
| H141 | C14 | H142 | 111.1° | 111.1° |
| H111 | C11 | H112 | 111.8° | 111.8° |
| H121 | C12 | H122 | 110.2° | 110.2° |
| H131 | C13 | H132 | 111.2° | 111.2° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C8 | C9 | N3 | 176.9° | 176.9° |
| O1 | C8 | C9 | C10 | 106.1° | 106.1° |
| O1 | C8 | C9 | C14 | 129.9° | 129.9° |
| O1 | C8 | N3 | C7 | 0.3° | 0.3° |
| O1 | C8 | C9 | H9 | 9.0° | 9.0° |
| O1 | C8 | N3 | H3 | 179.7° | 179.7° |
| C8 | C9 | C10 | C14 | 122.7° | 122.7° |
| C8 | C9 | C10 | H9 | 116.6° | 116.6° |
| C8 | C9 | C14 | H9 | 117.3° | 117.3° |
| C8 | C9 | C10 | C11 | 174.2° | 174.2° |
| C8 | C9 | C14 | C13 | 174.9° | 174.9° |
| C9 | C8 | N3 | C7 | 176.5° | 176.5° |
| C9 | C8 | N3 | H3 | 3.5° | 3.5° |
| C8 | C9 | C10 | H101 | 65.8° | 65.8° |
| C8 | C9 | C10 | H102 | 54.6° | 54.6° |
| C8 | C9 | C14 | H141 | 65.1° | 65.2° |
| C8 | C9 | C14 | H142 | 55.8° | 55.8° |
| N3 | C8 | C9 | C10 | 77.0° | 77.0° |
| N3 | C8 | C9 | C14 | 46.9° | 46.9° |
| C8 | N3 | C7 | H3 | 180.0° | 180.0° |
| C8 | N3 | C7 | C15 | 153.4° | 153.4° |
| C8 | N3 | C7 | C6 | 85.0° | 85.0° |
| N3 | C8 | C9 | H9 | 167.8° | 167.8° |
| C8 | N3 | C7 | H7 | 35.2° | 35.2° |
| C10 | C9 | C14 | H9 | 115.6° | 115.6° |
| C9 | C10 | C11 | H101 | 120.0° | 120.0° |
| C9 | C10 | C11 | H102 | 119.6° | 119.6° |
| C9 | C10 | C11 | C12 | 15.0° | 15.0° |
| C10 | C9 | C14 | C13 | 47.8° | 47.8° |
| C9 | C10 | H101 | H102 | 119.6° | 119.6° |
| C10 | C9 | C14 | H141 | 167.8° | 167.7° |
| C10 | C9 | C14 | H142 | 71.3° | 71.3° |
| C9 | C10 | C11 | H111 | 135.0° | 135.0° |
| C9 | C10 | C11 | H112 | 103.8° | 103.8° |
| C14 | C9 | C10 | C11 | 63.1° | 63.1° |
| C9 | C14 | C13 | C12 | 12.8° | 12.8° |
| C9 | C14 | C13 | H141 | 120.0° | 120.0° |
| C9 | C14 | C13 | H142 | 119.1° | 119.1° |
| C14 | C9 | C10 | H101 | 56.9° | 56.9° |
| C14 | C9 | C10 | H102 | 177.3° | 177.3° |
| C9 | C14 | H141 | H142 | 119.2° | 119.2° |
| C9 | C14 | C13 | H131 | 107.2° | 107.2° |
| C9 | C14 | C13 | H132 | 131.9° | 131.9° |
| C10 | C11 | C12 | H111 | 120.0° | 120.0° |
| C10 | C11 | C12 | H112 | 118.7° | 118.7° |
| C10 | C11 | C12 | C13 | 44.9° | 44.9° |
| C11 | C10 | C9 | H9 | 57.6° | 57.6° |
| C11 | C10 | H101 | H102 | 119.6° | 119.6° |
| C10 | C11 | H111 | H112 | 118.8° | 118.8° |
| C10 | C11 | C12 | H121 | 164.9° | 164.9° |
| C10 | C11 | C12 | H122 | 74.7° | 74.7° |
| C11 | C12 | C13 | H121 | 120.0° | 120.0° |
| C11 | C12 | C13 | H122 | 119.6° | 119.6° |
| C11 | C12 | C13 | C14 | 60.4° | 60.4° |
| C12 | C11 | C10 | H101 | 105.0° | 105.0° |
| C12 | C11 | C10 | H102 | 134.6° | 134.6° |
| C12 | C11 | H111 | H112 | 118.8° | 118.8° |
| C11 | C12 | H121 | H122 | 119.7° | 119.7° |
| C11 | C12 | C13 | H131 | 59.6° | 59.6° |
| C11 | C12 | C13 | H132 | 179.5° | 179.5° |
| C12 | C13 | C14 | H131 | 120.0° | 120.0° |
| C12 | C13 | C14 | H132 | 119.1° | 119.1° |
| C12 | C13 | C14 | H141 | 107.2° | 107.2° |
| C12 | C13 | C14 | H142 | 132.0° | 132.0° |
| C13 | C12 | C11 | H111 | 75.1° | 75.1° |
| C13 | C12 | C11 | H112 | 163.6° | 163.6° |
| C13 | C12 | H121 | H122 | 119.6° | 119.6° |
| C12 | C13 | H131 | H132 | 119.1° | 119.1° |
| C13 | C14 | C9 | H9 | 67.8° | 67.8° |
| C13 | C14 | H141 | H142 | 119.1° | 119.1° |
| C14 | C13 | C12 | H121 | 179.6° | 179.6° |
| C14 | C13 | C12 | H122 | 59.2° | 59.2° |
| C14 | C13 | H131 | H132 | 119.1° | 119.1° |
| N3 | C7 | C15 | C6 | 119.4° | 119.4° |
| N3 | C7 | C15 | H7 | 120.5° | 120.5° |
| N3 | C7 | C6 | H7 | 120.5° | 120.5° |
| N3 | C7 | C15 | C16 | 54.2° | 54.2° |
| N3 | C7 | C15 | C17 | 71.6° | 71.6° |
| N3 | C7 | C6 | O2 | 155.1° | 155.1° |
| N3 | C7 | C6 | N2 | 23.7° | 23.7° |
| N3 | C7 | C15 | H15 | 171.2° | 171.2° |
| C15 | C7 | C6 | H7 | 118.2° | 118.2° |
| C7 | C15 | C16 | C17 | 127.9° | 127.9° |
| C7 | C15 | C16 | H15 | 114.2° | 114.2° |
| C7 | C15 | C17 | H15 | 114.3° | 114.3° |
| C15 | C7 | C6 | O2 | 83.6° | 83.6° |
| C15 | C7 | C6 | N2 | 97.6° | 97.6° |
| C15 | C7 | N3 | H3 | 26.6° | 26.6° |
| C7 | C15 | C16 | H161 | 63.3° | 63.3° |
| C7 | C15 | C16 | H162 | 176.8° | 176.8° |
| C7 | C15 | C16 | H163 | 56.7° | 56.7° |
| C7 | C15 | C17 | H171 | 111.5° | 111.5° |
| C7 | C15 | C17 | H172 | 128.5° | 128.5° |
| C7 | C15 | C17 | H173 | 8.6° | 8.6° |
| C6 | C7 | C15 | C16 | 65.2° | 65.2° |
| C6 | C7 | C15 | C17 | 169.0° | 169.0° |
| C7 | C6 | O2 | N2 | 178.7° | 178.7° |
| C7 | C6 | N2 | C5 | 179.6° | 179.6° |
| C6 | C7 | N3 | H3 | 95.0° | 95.0° |
| C6 | C7 | C15 | H15 | 51.8° | 51.8° |
| C7 | C6 | N2 | HA | 0.4° | 0.4° |
| C16 | C15 | C17 | H15 | 117.6° | 117.6° |
| C16 | C15 | C7 | H7 | 174.7° | 174.7° |
| C15 | C16 | H161 | H162 | 120.0° | 120.0° |
| C15 | C16 | H161 | H163 | 120.0° | 120.0° |
| C15 | C16 | H162 | H163 | 120.0° | 120.0° |
| C16 | C15 | C17 | H171 | 16.6° | 16.6° |
| C16 | C15 | C17 | H172 | 103.4° | 103.4° |
| C16 | C15 | C17 | H173 | 136.7° | 136.7° |
| C17 | C15 | C7 | H7 | 48.9° | 48.9° |
| C17 | C15 | C16 | H161 | 168.8° | 168.8° |
| C17 | C15 | C16 | H162 | 48.8° | 48.8° |
| C17 | C15 | C16 | H163 | 71.2° | 71.2° |
| C15 | C17 | H171 | H172 | 120.0° | 120.0° |
| C15 | C17 | H171 | H173 | 120.0° | 120.0° |
| C15 | C17 | H172 | H173 | 120.0° | 120.0° |
| O2 | C6 | N2 | C5 | 0.9° | 0.9° |
| O2 | C6 | C7 | H7 | 34.6° | 34.6° |
| O2 | C6 | N2 | HA | 179.2° | 179.2° |
| C6 | N2 | C5 | HA | 180.0° | 180.0° |
| C6 | N2 | C5 | C1 | 13.9° | 13.9° |
| C6 | N2 | C5 | C4 | 166.7° | 166.7° |
| N2 | C6 | C7 | H7 | 144.2° | 144.2° |
| N2 | C5 | C1 | C4 | 179.5° | 179.5° |
| N2 | C5 | C1 | C2 | 179.5° | 179.5° |
| N2 | C5 | C4 | C3 | 179.6° | 179.6° |
| N2 | C5 | C1 | H1 | 0.5° | 0.5° |
| N2 | C5 | C4 | H4 | 0.4° | 0.4° |
| C5 | C1 | C2 | H1 | 180.0° | 180.0° |
| C5 | C1 | C2 | N1 | 2.5° | 2.5° |
| C1 | C5 | C4 | C3 | 0.9° | 0.9° |
| C1 | C5 | C4 | H4 | 179.1° | 179.1° |
| C5 | C1 | C2 | H2 | 177.5° | 177.5° |
| C1 | C5 | N2 | HA | 166.1° | 166.1° |
| C4 | C5 | C1 | C2 | 1.0° | 1.0° |
| C5 | C4 | C3 | N1 | 0.8° | 0.8° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C1 | H1 | 179.0° | 179.0° |
| C4 | C5 | N2 | HA | 13.4° | 13.4° |
| C5 | C4 | C3 | HB | 179.2° | 179.2° |
| C1 | C2 | N1 | H2 | 180.0° | 180.0° |
| C1 | C2 | N1 | C3 | 2.4° | 2.4° |
| C2 | N1 | C3 | C4 | 0.8° | 0.8° |
| N1 | C2 | C1 | H1 | 177.5° | 177.5° |
| C2 | N1 | C3 | HB | 179.2° | 179.2° |
| N1 | C3 | C4 | HB | 180.0° | 180.0° |
| N1 | C3 | C4 | H4 | 179.2° | 179.2° |
| C3 | N1 | C2 | H2 | 177.7° | 177.7° |
| H9 | C9 | C10 | H101 | 177.6° | 177.6° |
| H9 | C9 | C10 | H102 | 62.0° | 62.0° |
| H9 | C9 | C14 | H141 | 52.2° | 52.1° |
| H9 | C9 | C14 | H142 | 173.0° | 173.0° |
| H3 | N3 | C7 | H7 | 144.8° | 144.8° |
| H101 | C10 | C11 | H111 | 15.0° | 15.0° |
| H101 | C10 | C11 | H112 | 136.2° | 136.2° |
| H102 | C10 | C11 | H111 | 105.5° | 105.5° |
| H102 | C10 | C11 | H112 | 15.8° | 15.8° |
| H141 | C14 | C13 | H131 | 132.8° | 132.8° |
| H141 | C14 | C13 | H132 | 11.9° | 11.9° |
| H142 | C14 | C13 | H131 | 12.0° | 12.0° |
| H142 | C14 | C13 | H132 | 109.0° | 109.0° |
| H111 | C11 | C12 | H121 | 44.9° | 44.9° |
| H111 | C11 | C12 | H122 | 165.3° | 165.3° |
| H112 | C11 | C12 | H121 | 76.4° | 76.4° |
| H112 | C11 | C12 | H122 | 44.0° | 44.0° |
| H121 | C12 | C13 | H131 | 60.4° | 60.4° |
| H121 | C12 | C13 | H132 | 60.5° | 60.5° |
| H122 | C12 | C13 | H131 | 179.2° | 179.2° |
| H122 | C12 | C13 | H132 | 59.8° | 59.8° |
| H7 | C7 | C15 | H15 | 68.3° | 68.3° |
| H15 | C15 | C16 | H161 | 51.0° | 51.0° |
| H15 | C15 | C16 | H162 | 69.0° | 69.0° |
| H15 | C15 | C16 | H163 | 171.0° | 171.0° |
| H15 | C15 | C17 | H171 | 134.3° | 134.3° |
| H15 | C15 | C17 | H172 | 14.3° | 14.3° |
| H15 | C15 | C17 | H173 | 105.7° | 105.7° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 2.5° | 2.5° |
| H4 | C4 | C3 | HB | 0.8° | 0.8° |
