NXG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.40Å | 1.40Å | Aromatic |
| C01 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C01 | C17 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.50Å | |
| N1 | C03 | sing | 1.47Å | 1.51Å | |
| N1 | C16 | sing | 1.47Å | 1.50Å | |
| O1 | C7 | sing | 1.36Å | 1.36Å | |
| C02 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| N2 | C10 | sing | 1.47Å | 1.54Å | |
| N2 | C11 | sing | 1.47Å | 1.52Å | |
| N2 | C13 | sing | 1.47Å | 1.54Å | |
| C03 | C8 | sing | 1.53Å | 1.52Å | |
| C4 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | I2 | sing | 2.09Å | 2.12Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C15 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | trip | 1.17Å | 1.20Å | |
| C18 | C19 | sing | 1.47Å | 1.46Å | |
| C19 | O2 | sing | 1.43Å | 1.43Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C3 | 120.4° | 119.8° |
| C02 | C01 | C17 | 121.1° | 120.1° |
| C01 | C02 | C4 | 117.8° | 119.9° |
| C01 | C02 | H02 | 121.1° | 120.0° |
| C3 | C01 | C17 | 118.5° | 120.1° |
| C01 | C3 | C1 | 120.4° | 119.9° |
| C01 | C3 | H3 | 119.8° | 120.0° |
| C01 | C17 | C18 | 179.7° | 180.0° |
| C2 | C1 | C3 | 119.0° | 119.9° |
| C2 | C1 | C7 | 120.3° | 120.0° |
| C1 | C2 | N1 | 114.0° | 109.5° |
| C1 | C2 | H21C | 108.3° | 109.5° |
| C1 | C2 | H22C | 108.3° | 109.4° |
| C3 | C1 | C7 | 120.6° | 120.1° |
| C1 | C3 | H3 | 119.8° | 120.1° |
| C1 | C7 | O1 | 120.5° | 119.9° |
| C1 | C7 | C4 | 117.1° | 120.2° |
| C2 | N1 | C03 | 111.1° | 111.0° |
| C2 | N1 | C16 | 111.3° | 111.0° |
| N1 | C2 | H21C | 108.3° | 109.5° |
| N1 | C2 | H22C | 108.4° | 109.5° |
| C03 | N1 | C16 | 111.1° | 111.2° |
| N1 | C03 | C8 | 108.1° | 109.5° |
| N1 | C03 | H031 | 109.8° | 109.4° |
| N1 | C03 | H032 | 109.8° | 109.5° |
| N1 | C16 | C15 | 111.9° | 109.5° |
| N1 | C16 | H161 | 108.9° | 109.5° |
| N1 | C16 | H162 | 108.9° | 109.5° |
| O1 | C7 | C4 | 122.4° | 119.9° |
| C7 | O1 | H1 | 109.5° | 114.0° |
| C02 | C4 | C7 | 123.7° | 120.1° |
| C02 | C4 | I2 | 119.3° | 119.9° |
| C4 | C02 | H02 | 121.1° | 120.0° |
| C10 | N2 | C11 | 118.7° | 111.0° |
| C10 | N2 | C13 | 111.0° | 111.0° |
| N2 | C10 | C8 | 111.8° | 109.6° |
| N2 | C10 | C15 | 109.8° | 109.5° |
| N2 | C10 | H10 | 108.0° | 109.6° |
| C11 | N2 | C13 | 111.0° | 111.0° |
| N2 | C11 | C12 | 110.6° | 109.5° |
| N2 | C11 | H111 | 109.2° | 109.4° |
| N2 | C11 | H112 | 109.2° | 109.5° |
| N2 | C13 | C14 | 108.8° | 109.4° |
| N2 | C13 | H131 | 109.6° | 109.5° |
| N2 | C13 | H132 | 109.6° | 109.5° |
| C03 | C8 | C10 | 107.3° | 109.3° |
| C8 | C03 | H031 | 109.8° | 109.5° |
| C8 | C03 | H032 | 109.8° | 109.5° |
| C03 | C8 | H81C | 110.0° | 109.5° |
| C03 | C8 | H82C | 110.0° | 109.5° |
| C7 | C4 | I2 | 116.9° | 120.0° |
| C8 | C10 | C15 | 111.0° | 109.1° |
| C8 | C10 | H10 | 108.2° | 109.5° |
| C10 | C8 | H81C | 110.0° | 109.5° |
| C10 | C8 | H82C | 110.0° | 109.5° |
| C10 | C15 | C16 | 106.6° | 109.3° |
| C15 | C10 | H10 | 108.0° | 109.6° |
| C10 | C15 | H151 | 110.2° | 109.5° |
| C10 | C15 | H152 | 110.2° | 109.5° |
| C12 | C11 | H111 | 109.2° | 109.5° |
| C12 | C11 | H112 | 109.2° | 109.5° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C11 | C12 | H123 | 109.5° | 109.5° |
| C14 | C13 | H131 | 109.7° | 109.5° |
| C14 | C13 | H132 | 109.6° | 109.5° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C13 | C14 | H142 | 109.5° | 109.5° |
| C13 | C14 | H143 | 109.5° | 109.4° |
| C15 | C16 | H161 | 108.9° | 109.4° |
| C15 | C16 | H162 | 108.9° | 109.5° |
| C16 | C15 | H151 | 110.2° | 109.5° |
| C16 | C15 | H152 | 110.2° | 109.6° |
| C17 | C18 | C19 | 179.4° | 180.0° |
| C18 | C19 | O2 | 110.9° | 109.4° |
| C18 | C19 | H191 | 109.1° | 109.5° |
| C18 | C19 | H192 | 109.1° | 109.5° |
| O2 | C19 | H191 | 109.1° | 109.5° |
| O2 | C19 | H192 | 109.1° | 109.5° |
| C19 | O2 | H2 | 109.5° | 114.0° |
| H21C | C2 | H22C | 109.5° | 109.4° |
| H031 | C03 | H032 | 109.4° | 109.5° |
| H161 | C16 | H162 | 109.4° | 109.4° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H131 | C13 | H132 | 109.4° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.4° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.4° |
| H142 | C14 | H143 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C3 | C17 | 178.4° | 179.8° |
| C02 | C01 | C3 | C1 | 0.1° | 0.0° |
| C01 | C02 | C4 | H02 | 180.0° | 180.0° |
| C01 | C02 | C4 | C7 | 0.6° | 0.0° |
| C01 | C02 | C4 | I2 | 179.0° | 180.0° |
| C02 | C01 | C17 | C18 | 118.4° | 21.7° |
| C02 | C01 | C3 | H3 | 179.9° | 180.0° |
| C01 | C3 | C1 | C2 | 178.6° | 179.9° |
| C01 | C3 | C1 | H3 | 180.0° | 180.0° |
| C01 | C3 | C1 | C7 | 0.4° | 0.0° |
| C3 | C01 | C02 | C4 | 0.2° | 0.0° |
| C3 | C01 | C17 | C18 | 63.2° | 158.1° |
| C3 | C01 | C02 | H02 | 179.9° | 179.9° |
| C17 | C01 | C3 | C1 | 178.4° | 179.8° |
| C17 | C01 | C02 | C4 | 178.2° | 179.8° |
| C01 | C17 | C18 | C19 | 109.6° | 108.2° |
| C17 | C01 | C02 | H02 | 1.7° | 0.3° |
| C17 | C01 | C3 | H3 | 1.7° | 0.2° |
| C2 | C1 | C3 | C7 | 178.2° | 179.9° |
| C1 | C2 | N1 | H21C | 120.6° | 120.0° |
| C1 | C2 | N1 | H22C | 120.7° | 120.0° |
| C1 | C2 | N1 | C03 | 153.4° | 170.0° |
| C1 | C2 | N1 | C16 | 82.2° | 65.8° |
| C2 | C1 | C7 | O1 | 3.8° | 0.1° |
| C2 | C1 | C7 | C4 | 179.0° | 179.9° |
| C2 | C1 | C3 | H3 | 1.4° | 0.1° |
| C1 | C2 | H21C | H22C | 117.9° | 119.9° |
| C3 | C1 | C2 | N1 | 149.9° | 100.0° |
| C3 | C1 | C7 | O1 | 178.0° | 180.0° |
| C3 | C1 | C7 | C4 | 0.8° | 0.0° |
| C3 | C1 | C2 | H21C | 29.3° | 20.1° |
| C3 | C1 | C2 | H22C | 89.4° | 140.0° |
| C7 | C1 | C2 | N1 | 31.9° | 79.9° |
| C1 | C7 | O1 | C4 | 177.1° | 180.0° |
| C1 | C7 | C4 | C02 | 0.9° | 0.0° |
| C1 | C7 | C4 | I2 | 179.3° | 180.0° |
| C7 | C1 | C3 | H3 | 179.6° | 180.0° |
| C7 | C1 | C2 | H21C | 152.5° | 160.0° |
| C7 | C1 | C2 | H22C | 88.8° | 40.1° |
| C1 | C7 | O1 | H1 | 180.0° | 90.0° |
| C2 | N1 | C03 | C16 | 124.5° | 124.1° |
| C2 | N1 | C03 | C8 | 174.8° | 174.2° |
| C2 | N1 | C16 | C15 | 176.6° | 174.1° |
| N1 | C2 | H21C | H22C | 118.0° | 120.0° |
| C2 | N1 | C03 | H031 | 65.4° | 65.8° |
| C2 | N1 | C03 | H032 | 55.0° | 54.1° |
| C2 | N1 | C16 | H161 | 56.2° | 54.2° |
| C2 | N1 | C16 | H162 | 63.1° | 65.8° |
| N1 | C03 | C8 | H031 | 119.8° | 120.0° |
| N1 | C03 | C8 | H032 | 119.8° | 120.0° |
| N1 | C03 | C8 | C10 | 62.1° | 59.2° |
| C03 | N1 | C16 | C15 | 59.0° | 61.8° |
| C03 | N1 | C2 | H21C | 86.0° | 70.0° |
| C03 | N1 | C2 | H22C | 32.7° | 50.0° |
| N1 | C03 | H031 | H032 | 120.6° | 120.0° |
| C03 | N1 | C16 | H161 | 179.4° | 178.2° |
| C03 | N1 | C16 | H162 | 61.4° | 58.3° |
| N1 | C03 | C8 | H81C | 178.2° | 179.2° |
| N1 | C03 | C8 | H82C | 57.6° | 60.8° |
| C16 | N1 | C03 | C8 | 60.7° | 61.8° |
| N1 | C16 | C15 | C10 | 56.3° | 59.2° |
| N1 | C16 | C15 | H161 | 120.4° | 120.0° |
| N1 | C16 | C15 | H162 | 120.4° | 120.0° |
| C16 | N1 | C2 | H21C | 38.4° | 54.2° |
| C16 | N1 | C2 | H22C | 157.1° | 174.2° |
| C16 | N1 | C03 | H031 | 59.1° | 58.2° |
| C16 | N1 | C03 | H032 | 179.5° | 178.2° |
| N1 | C16 | H161 | H162 | 118.9° | 120.0° |
| N1 | C16 | C15 | H151 | 175.9° | 179.1° |
| N1 | C16 | C15 | H152 | 63.2° | 60.8° |
| O1 | C7 | C4 | C02 | 178.1° | 180.0° |
| O1 | C7 | C4 | I2 | 3.5° | 0.0° |
| C02 | C4 | C7 | I2 | 178.4° | 180.0° |
| C10 | N2 | C11 | C13 | 130.3° | 123.9° |
| N2 | C10 | C8 | C03 | 173.2° | 177.5° |
| N2 | C10 | C8 | C15 | 122.9° | 119.9° |
| N2 | C10 | C8 | H10 | 118.8° | 120.2° |
| N2 | C10 | C15 | H10 | 117.5° | 120.2° |
| C10 | N2 | C11 | C12 | 178.5° | 165.7° |
| C10 | N2 | C13 | C14 | 109.0° | 56.4° |
| N2 | C10 | C15 | C16 | 176.3° | 177.6° |
| C10 | N2 | C11 | H111 | 61.3° | 45.7° |
| C10 | N2 | C11 | H112 | 58.3° | 74.3° |
| C10 | N2 | C13 | H131 | 10.9° | 63.6° |
| C10 | N2 | C13 | H132 | 131.1° | 176.4° |
| N2 | C10 | C8 | H81C | 53.5° | 62.5° |
| N2 | C10 | C8 | H82C | 67.2° | 57.5° |
| N2 | C10 | C15 | H151 | 56.7° | 62.5° |
| N2 | C10 | C15 | H152 | 64.2° | 57.6° |
| C11 | N2 | C10 | C8 | 128.8° | 180.0° |
| C11 | N2 | C10 | C15 | 5.2° | 60.3° |
| N2 | C11 | C12 | H111 | 120.2° | 120.0° |
| N2 | C11 | C12 | H112 | 120.2° | 120.0° |
| C11 | N2 | C13 | C14 | 116.8° | 67.6° |
| C11 | N2 | C10 | H10 | 112.3° | 59.8° |
| N2 | C11 | H111 | H112 | 119.4° | 120.0° |
| C11 | N2 | C13 | H131 | 123.3° | 172.4° |
| C11 | N2 | C13 | H132 | 3.1° | 52.4° |
| N2 | C11 | C12 | H121 | 180.0° | 64.0° |
| N2 | C11 | C12 | H122 | 60.0° | 56.1° |
| N2 | C11 | C12 | H123 | 60.0° | 176.0° |
| C13 | N2 | C10 | C8 | 1.5° | 56.1° |
| C13 | N2 | C10 | C15 | 125.2° | 175.7° |
| C13 | N2 | C11 | C12 | 51.2° | 70.3° |
| N2 | C13 | C14 | H131 | 119.9° | 120.0° |
| N2 | C13 | C14 | H132 | 119.9° | 120.0° |
| C13 | N2 | C10 | H10 | 117.3° | 64.1° |
| C13 | N2 | C11 | H111 | 69.0° | 169.7° |
| C13 | N2 | C11 | H112 | 171.4° | 49.6° |
| N2 | C13 | H131 | H132 | 120.3° | 120.0° |
| N2 | C13 | C14 | H141 | 180.0° | 63.4° |
| N2 | C13 | C14 | H142 | 60.0° | 56.7° |
| N2 | C13 | C14 | H143 | 60.0° | 176.7° |
| C03 | C8 | C10 | H81C | 119.7° | 120.0° |
| C03 | C8 | C10 | H82C | 119.6° | 120.0° |
| C03 | C8 | C10 | C15 | 63.9° | 57.7° |
| C8 | C03 | H031 | H032 | 120.6° | 120.0° |
| C03 | C8 | C10 | H10 | 54.4° | 62.3° |
| C03 | C8 | H81C | H82C | 121.0° | 120.1° |
| C7 | C4 | C02 | H02 | 179.4° | 179.9° |
| C4 | C7 | O1 | H1 | 2.9° | 90.0° |
| I2 | C4 | C02 | H02 | 1.1° | 0.1° |
| C8 | C10 | C15 | H10 | 118.4° | 119.9° |
| C8 | C10 | C15 | C16 | 59.6° | 57.7° |
| C10 | C8 | C03 | H031 | 57.7° | 60.8° |
| C10 | C8 | C03 | H032 | 178.1° | 179.2° |
| C10 | C8 | H81C | H82C | 121.0° | 120.1° |
| C8 | C10 | C15 | H151 | 179.2° | 177.6° |
| C8 | C10 | C15 | H152 | 59.9° | 62.4° |
| C10 | C15 | C16 | H151 | 119.6° | 119.9° |
| C10 | C15 | C16 | H152 | 119.5° | 120.0° |
| C10 | C15 | C16 | H161 | 176.7° | 179.2° |
| C10 | C15 | C16 | H162 | 64.1° | 60.8° |
| C15 | C10 | C8 | H81C | 176.5° | 177.6° |
| C15 | C10 | C8 | H82C | 55.8° | 62.3° |
| C10 | C15 | H151 | H152 | 121.4° | 120.1° |
| C12 | C11 | H111 | H112 | 119.5° | 120.0° |
| C11 | C12 | H121 | H122 | 120.0° | 120.1° |
| C11 | C12 | H121 | H123 | 120.0° | 120.0° |
| C11 | C12 | H122 | H123 | 120.0° | 120.0° |
| C14 | C13 | H131 | H132 | 120.3° | 120.0° |
| C13 | C14 | H141 | H142 | 120.0° | 120.1° |
| C13 | C14 | H141 | H143 | 120.0° | 119.9° |
| C13 | C14 | H142 | H143 | 120.0° | 120.0° |
| C15 | C16 | H161 | H162 | 118.9° | 120.0° |
| C16 | C15 | C10 | H10 | 58.8° | 62.3° |
| C16 | C15 | H151 | H152 | 121.3° | 120.1° |
| C17 | C18 | C19 | O2 | 25.8° | 50.2° |
| C17 | C18 | C19 | H191 | 94.4° | 69.8° |
| C17 | C18 | C19 | H192 | 146.0° | 170.1° |
| C18 | C19 | O2 | H191 | 120.2° | 120.0° |
| C18 | C19 | O2 | H192 | 120.2° | 120.0° |
| C18 | C19 | H191 | H192 | 119.4° | 120.0° |
| C18 | C19 | O2 | H2 | 180.0° | 180.0° |
| O2 | C19 | H191 | H192 | 119.4° | 120.0° |
| H031 | C03 | C8 | H81C | 62.0° | 59.2° |
| H031 | C03 | C8 | H82C | 177.4° | 179.2° |
| H032 | C03 | C8 | H81C | 58.4° | 60.8° |
| H032 | C03 | C8 | H82C | 62.2° | 59.2° |
| H161 | C16 | C15 | H151 | 63.7° | 60.9° |
| H161 | C16 | C15 | H152 | 57.2° | 59.2° |
| H162 | C16 | C15 | H151 | 55.5° | 59.1° |
| H162 | C16 | C15 | H152 | 176.4° | 179.2° |
| H10 | C10 | C8 | H81C | 65.2° | 57.7° |
| H10 | C10 | C8 | H82C | 174.1° | 177.7° |
| H10 | C10 | C15 | H151 | 60.8° | 57.7° |
| H10 | C10 | C15 | H152 | 178.3° | 177.7° |
| H111 | C11 | C12 | H121 | 59.8° | 176.1° |
| H111 | C11 | C12 | H122 | 179.8° | 63.9° |
| H111 | C11 | C12 | H123 | 60.2° | 56.1° |
| H112 | C11 | C12 | H121 | 59.8° | 56.0° |
| H112 | C11 | C12 | H122 | 60.2° | 176.1° |
| H112 | C11 | C12 | H123 | 179.8° | 64.0° |
| H131 | C13 | C14 | H141 | 60.1° | 176.7° |
| H131 | C13 | C14 | H142 | 179.9° | 63.3° |
| H131 | C13 | C14 | H143 | 59.9° | 56.7° |
| H132 | C13 | C14 | H141 | 60.1° | 56.6° |
| H132 | C13 | C14 | H142 | 59.9° | 176.7° |
| H132 | C13 | C14 | H143 | 179.9° | 63.3° |
| H121 | C12 | H122 | H123 | 120.0° | 119.9° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| H191 | C19 | O2 | H2 | 59.8° | 60.1° |
| H192 | C19 | O2 | H2 | 59.8° | 60.0° |
