M1J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.39Å | 1.52Å | |
| N08 | C02 | doub | 1.33Å | 1.33Å | Aromatic |
| N08 | C09 | sing | 1.32Å | 1.30Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.35Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.36Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.54Å | |
| C04 | C05 | sing | 1.51Å | 1.57Å | |
| C11 | N12 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | N29 | sing | 1.33Å | 1.38Å | Aromatic |
| F06 | C05 | sing | 1.40Å | 1.37Å | |
| N12 | C13 | sing | 1.33Å | 1.35Å | Aromatic |
| N29 | C21 | doub | 1.33Å | 1.35Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.58Å | |
| C19 | N14 | sing | 1.47Å | 1.47Å | |
| C05 | F07 | sing | 1.40Å | 1.39Å | |
| C18 | O17 | sing | 1.43Å | 1.41Å | |
| C13 | N20 | doub | 1.33Å | 1.38Å | Aromatic |
| C13 | N14 | sing | 1.38Å | 1.45Å | |
| C21 | N20 | sing | 1.33Å | 1.33Å | Aromatic |
| C21 | N22 | sing | 1.38Å | 1.49Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | N22 | sing | 1.47Å | 1.48Å | |
| N14 | C15 | sing | 1.47Å | 1.49Å | |
| C24 | O25 | sing | 1.43Å | 1.38Å | |
| N22 | C27 | sing | 1.47Å | 1.46Å | |
| O17 | C16 | sing | 1.43Å | 1.38Å | |
| C16 | C15 | sing | 1.53Å | 1.57Å | |
| C27 | C26 | sing | 1.53Å | 1.56Å | |
| C27 | C28 | sing | 1.53Å | 1.55Å | |
| O25 | C26 | sing | 1.43Å | 1.39Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N08 | 119.4° | 119.6° |
| N01 | C02 | C03 | 120.3° | 119.6° |
| C02 | N01 | H011 | 109.5° | 120.0° |
| C02 | N01 | H012 | 109.4° | 120.0° |
| C02 | N08 | C09 | 121.3° | 121.7° |
| N08 | C02 | C03 | 120.3° | 120.9° |
| N08 | C09 | C10 | 122.2° | 120.7° |
| N08 | C09 | H091 | 118.9° | 119.6° |
| C02 | C03 | C04 | 120.4° | 119.3° |
| C02 | C03 | H031 | 119.8° | 120.4° |
| C09 | C10 | C04 | 118.4° | 119.1° |
| C09 | C10 | C11 | 117.4° | 120.5° |
| C10 | C09 | H091 | 118.9° | 119.6° |
| C03 | C04 | C10 | 117.4° | 118.4° |
| C03 | C04 | C05 | 118.8° | 120.8° |
| C04 | C03 | H031 | 119.8° | 120.3° |
| C04 | C10 | C11 | 124.2° | 120.5° |
| C10 | C04 | C05 | 123.8° | 120.8° |
| C10 | C11 | N12 | 121.3° | 120.0° |
| C10 | C11 | N29 | 118.6° | 120.1° |
| C04 | C05 | F06 | 109.8° | 109.5° |
| C04 | C05 | F07 | 111.5° | 109.5° |
| C04 | C05 | H051 | 107.2° | 109.4° |
| N12 | C11 | N29 | 120.1° | 119.9° |
| C11 | N12 | C13 | 119.5° | 120.0° |
| C11 | N29 | C21 | 120.2° | 120.0° |
| F06 | C05 | F07 | 109.0° | 109.5° |
| F06 | C05 | H051 | 109.7° | 109.5° |
| N12 | C13 | N20 | 120.2° | 120.0° |
| N12 | C13 | N14 | 121.1° | 120.0° |
| N29 | C21 | N20 | 119.7° | 120.0° |
| N29 | C21 | N22 | 120.8° | 120.0° |
| C18 | C19 | N14 | 117.3° | 109.2° |
| C19 | C18 | O17 | 115.3° | 109.3° |
| C19 | C18 | H181 | 108.0° | 109.5° |
| C19 | C18 | H182 | 108.0° | 109.6° |
| C18 | C19 | H192 | 107.5° | 109.5° |
| C18 | C19 | H191 | 107.5° | 109.6° |
| C19 | N14 | C13 | 118.3° | 111.0° |
| C19 | N14 | C15 | 110.6° | 110.8° |
| N14 | C19 | H192 | 107.5° | 109.5° |
| N14 | C19 | H191 | 107.5° | 109.5° |
| F07 | C05 | H051 | 109.5° | 109.5° |
| C18 | O17 | C16 | 112.8° | 113.7° |
| O17 | C18 | H181 | 108.0° | 109.5° |
| O17 | C18 | H182 | 108.0° | 109.5° |
| N20 | C13 | N14 | 118.7° | 120.0° |
| C13 | N20 | C21 | 120.3° | 120.0° |
| C13 | N14 | C15 | 118.1° | 111.0° |
| N20 | C21 | N22 | 119.5° | 120.0° |
| C21 | N22 | C23 | 120.1° | 111.0° |
| C21 | N22 | C27 | 119.8° | 111.0° |
| C24 | C23 | N22 | 111.9° | 109.3° |
| C23 | C24 | O25 | 111.0° | 109.3° |
| C23 | C24 | H242 | 109.1° | 109.5° |
| C23 | C24 | H241 | 109.1° | 109.6° |
| C24 | C23 | H232 | 108.9° | 109.5° |
| C24 | C23 | H231 | 108.9° | 109.5° |
| C23 | N22 | C27 | 109.8° | 110.7° |
| N22 | C23 | H232 | 108.9° | 109.5° |
| N22 | C23 | H231 | 108.8° | 109.5° |
| N14 | C15 | C16 | 113.5° | 109.3° |
| N14 | C15 | H151 | 108.4° | 109.5° |
| N14 | C15 | H152 | 108.5° | 109.5° |
| C24 | O25 | C26 | 112.3° | 113.7° |
| O25 | C24 | H242 | 109.1° | 109.5° |
| O25 | C24 | H241 | 109.1° | 109.5° |
| N22 | C27 | C26 | 114.6° | 109.3° |
| N22 | C27 | C28 | 108.4° | 109.5° |
| N22 | C27 | H271 | 109.0° | 109.5° |
| O17 | C16 | C15 | 110.2° | 109.3° |
| O17 | C16 | H162 | 109.3° | 109.5° |
| O17 | C16 | H161 | 109.3° | 109.5° |
| C16 | C15 | H151 | 108.5° | 109.5° |
| C16 | C15 | H152 | 108.5° | 109.5° |
| C15 | C16 | H162 | 109.3° | 109.5° |
| C15 | C16 | H161 | 109.3° | 109.5° |
| C26 | C27 | C28 | 109.1° | 109.5° |
| C27 | C26 | O25 | 114.0° | 109.3° |
| C27 | C26 | H261 | 108.3° | 109.5° |
| C27 | C26 | H262 | 108.3° | 109.5° |
| C26 | C27 | H271 | 107.7° | 109.5° |
| C27 | C28 | H281 | 109.5° | 109.5° |
| C27 | C28 | H282 | 109.5° | 109.5° |
| C27 | C28 | H283 | 109.5° | 109.4° |
| C28 | C27 | H271 | 107.8° | 109.5° |
| O25 | C26 | H261 | 108.4° | 109.5° |
| O25 | C26 | H262 | 108.3° | 109.6° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H242 | C24 | H241 | 109.5° | 109.5° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H283 | 109.5° | 109.4° |
| H282 | C28 | H283 | 109.4° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.6° |
| H232 | C23 | H231 | 109.5° | 109.6° |
| H011 | N01 | H012 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N08 | C03 | 179.8° | 179.5° |
| N01 | C02 | N08 | C09 | 179.8° | 179.7° |
| N01 | C02 | C03 | C04 | 180.0° | 180.0° |
| N01 | C02 | C03 | H031 | 0.0° | 0.1° |
| C02 | N01 | H011 | H012 | 120.0° | 179.9° |
| C02 | N08 | C09 | C10 | 0.3° | 0.0° |
| N08 | C02 | C03 | C04 | 0.2° | 0.5° |
| N08 | C02 | C03 | H031 | 179.8° | 179.4° |
| C02 | N08 | C09 | H091 | 179.7° | 180.0° |
| N08 | C02 | N01 | H011 | 0.0° | 179.4° |
| N08 | C02 | N01 | H012 | 120.0° | 0.5° |
| C09 | N08 | C02 | C03 | 0.3° | 0.2° |
| N08 | C09 | C10 | H091 | 180.0° | 180.0° |
| N08 | C09 | C10 | C04 | 0.1° | 0.1° |
| N08 | C09 | C10 | C11 | 179.9° | 179.7° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | C10 | 0.0° | 0.5° |
| C02 | C03 | C04 | C05 | 180.0° | 179.4° |
| C03 | C02 | N01 | H011 | 179.8° | 0.1° |
| C03 | C02 | N01 | H012 | 59.8° | 180.0° |
| C09 | C10 | C04 | C03 | 0.0° | 0.2° |
| C09 | C10 | C04 | C11 | 180.0° | 179.8° |
| C09 | C10 | C04 | C05 | 179.9° | 179.7° |
| C09 | C10 | C11 | N12 | 132.2° | 131.3° |
| C09 | C10 | C11 | N29 | 47.0° | 48.7° |
| C03 | C04 | C10 | C05 | 180.0° | 179.9° |
| C03 | C04 | C10 | C11 | 180.0° | 180.0° |
| C03 | C04 | C05 | F06 | 94.4° | 141.2° |
| C03 | C04 | C05 | F07 | 144.6° | 21.2° |
| C03 | C04 | C05 | H051 | 24.8° | 98.8° |
| C04 | C10 | C11 | N12 | 47.8° | 48.9° |
| C04 | C10 | C11 | N29 | 133.0° | 131.1° |
| C10 | C04 | C05 | F06 | 85.6° | 38.7° |
| C10 | C04 | C05 | F07 | 35.3° | 158.7° |
| C10 | C04 | C03 | H031 | 180.0° | 179.5° |
| C10 | C04 | C05 | H051 | 155.2° | 81.3° |
| C04 | C10 | C09 | H091 | 179.9° | 180.0° |
| C11 | C10 | C04 | C05 | 0.1° | 0.1° |
| C10 | C11 | N12 | N29 | 179.2° | 180.0° |
| C10 | C11 | N12 | C13 | 179.7° | 180.0° |
| C10 | C11 | N29 | C21 | 179.6° | 180.0° |
| C11 | C10 | C09 | H091 | 0.1° | 0.3° |
| C04 | C05 | F06 | F07 | 122.5° | 120.0° |
| C04 | C05 | F06 | H051 | 117.6° | 120.0° |
| C04 | C05 | F07 | H051 | 118.5° | 119.9° |
| C05 | C04 | C03 | H031 | 0.0° | 0.6° |
| N12 | C11 | N29 | C21 | 0.4° | 0.0° |
| C11 | N12 | C13 | N20 | 0.5° | 0.1° |
| C11 | N12 | C13 | N14 | 179.9° | 180.0° |
| N29 | C11 | N12 | C13 | 0.5° | 0.0° |
| C11 | N29 | C21 | N20 | 0.2° | 0.0° |
| C11 | N29 | C21 | N22 | 179.7° | 180.0° |
| F06 | C05 | F07 | H051 | 120.1° | 120.0° |
| N12 | C13 | N14 | C19 | 75.9° | 6.5° |
| N12 | C13 | N20 | N14 | 179.6° | 179.9° |
| N12 | C13 | N20 | C21 | 0.3° | 0.1° |
| N12 | C13 | N14 | C15 | 146.3° | 117.1° |
| N29 | C21 | N20 | C13 | 0.1° | 0.1° |
| N29 | C21 | N20 | N22 | 179.9° | 180.0° |
| N29 | C21 | N22 | C23 | 12.9° | 124.0° |
| N29 | C21 | N22 | C27 | 154.5° | 0.4° |
| C18 | C19 | N14 | H192 | 121.1° | 119.9° |
| C18 | C19 | N14 | H191 | 121.1° | 120.0° |
| C19 | C18 | O17 | H181 | 120.9° | 119.9° |
| C19 | C18 | O17 | H182 | 120.8° | 120.0° |
| C18 | C19 | N14 | C13 | 174.4° | 177.6° |
| C18 | C19 | N14 | C15 | 33.6° | 58.6° |
| C19 | C18 | O17 | C16 | 15.5° | 58.7° |
| C19 | C18 | H181 | H182 | 117.3° | 120.2° |
| C18 | C19 | H192 | H191 | 116.5° | 120.2° |
| N14 | C19 | C18 | O17 | 35.0° | 56.8° |
| C19 | N14 | C13 | N20 | 103.7° | 173.4° |
| C19 | N14 | C13 | C15 | 137.8° | 123.7° |
| C19 | N14 | C15 | C16 | 10.1° | 58.6° |
| C19 | N14 | C15 | H151 | 110.5° | 61.3° |
| C19 | N14 | C15 | H152 | 130.7° | 178.6° |
| N14 | C19 | C18 | H181 | 155.9° | 176.7° |
| N14 | C19 | C18 | H182 | 85.8° | 63.1° |
| N14 | C19 | H192 | H191 | 116.4° | 120.1° |
| C18 | O17 | C16 | C15 | 60.6° | 58.7° |
| C18 | O17 | C16 | H162 | 59.6° | 61.3° |
| C18 | O17 | C16 | H161 | 179.4° | 178.6° |
| O17 | C18 | H181 | H182 | 117.3° | 120.0° |
| O17 | C18 | C19 | H192 | 156.1° | 176.8° |
| O17 | C18 | C19 | H191 | 86.1° | 63.1° |
| C13 | N20 | C21 | N22 | 179.8° | 180.0° |
| N20 | C13 | N14 | C15 | 34.1° | 62.9° |
| N14 | C13 | N20 | C21 | 179.9° | 180.0° |
| C13 | N14 | C15 | C16 | 130.7° | 177.6° |
| C13 | N14 | C15 | H151 | 108.7° | 62.5° |
| C13 | N14 | C15 | H152 | 10.1° | 57.6° |
| C13 | N14 | C19 | H192 | 64.5° | 57.7° |
| C13 | N14 | C19 | H191 | 53.3° | 62.4° |
| N20 | C21 | N22 | C23 | 167.0° | 56.1° |
| N20 | C21 | N22 | C27 | 25.4° | 179.7° |
| C21 | N22 | C23 | C24 | 164.0° | 177.6° |
| C21 | N22 | C23 | C27 | 145.1° | 123.8° |
| C21 | N22 | C27 | C26 | 170.9° | 177.6° |
| C21 | N22 | C27 | C28 | 67.0° | 62.4° |
| C21 | N22 | C23 | H232 | 43.6° | 57.7° |
| C21 | N22 | C23 | H231 | 75.7° | 62.5° |
| C21 | N22 | C27 | H271 | 50.2° | 57.7° |
| C24 | C23 | N22 | H232 | 120.4° | 119.9° |
| C24 | C23 | N22 | H231 | 120.4° | 119.9° |
| C23 | C24 | O25 | H242 | 120.2° | 120.0° |
| C23 | C24 | O25 | H241 | 120.2° | 120.0° |
| C24 | C23 | N22 | C27 | 51.0° | 58.6° |
| C23 | C24 | O25 | C26 | 59.3° | 58.7° |
| C23 | C24 | H242 | H241 | 119.3° | 120.2° |
| C24 | C23 | H232 | H231 | 118.9° | 120.1° |
| N22 | C23 | C24 | O25 | 59.8° | 56.8° |
| C23 | N22 | C27 | C26 | 43.9° | 58.6° |
| C23 | N22 | C27 | C28 | 78.2° | 61.4° |
| N22 | C23 | C24 | H242 | 180.0° | 176.8° |
| N22 | C23 | C24 | H241 | 60.4° | 63.1° |
| N22 | C23 | H232 | H231 | 118.9° | 120.1° |
| C23 | N22 | C27 | H271 | 164.7° | 178.6° |
| N14 | C15 | C16 | O17 | 60.3° | 56.9° |
| N14 | C15 | C16 | H151 | 120.6° | 119.9° |
| N14 | C15 | C16 | H152 | 120.6° | 120.0° |
| N14 | C15 | H151 | H152 | 118.2° | 120.1° |
| N14 | C15 | C16 | H162 | 59.8° | 63.1° |
| N14 | C15 | C16 | H161 | 179.6° | 176.8° |
| C15 | N14 | C19 | H192 | 154.8° | 178.5° |
| C15 | N14 | C19 | H191 | 87.5° | 61.4° |
| C24 | O25 | C26 | C27 | 52.2° | 58.7° |
| O25 | C24 | H242 | H241 | 119.3° | 120.0° |
| C24 | O25 | C26 | H261 | 68.5° | 61.3° |
| C24 | O25 | C26 | H262 | 172.8° | 178.7° |
| O25 | C24 | C23 | H232 | 179.8° | 176.8° |
| O25 | C24 | C23 | H231 | 60.5° | 63.1° |
| N22 | C27 | C26 | C28 | 121.7° | 120.0° |
| N22 | C27 | C26 | H271 | 121.5° | 119.9° |
| N22 | C27 | C28 | H271 | 117.9° | 120.1° |
| N22 | C27 | C26 | O25 | 45.0° | 56.9° |
| N22 | C27 | C26 | H261 | 75.7° | 63.1° |
| N22 | C27 | C26 | H262 | 165.7° | 176.9° |
| N22 | C27 | C28 | H281 | 180.0° | 179.8° |
| N22 | C27 | C28 | H282 | 60.0° | 60.2° |
| N22 | C27 | C28 | H283 | 60.0° | 59.8° |
| C27 | N22 | C23 | H232 | 171.3° | 178.5° |
| C27 | N22 | C23 | H231 | 69.4° | 61.3° |
| O17 | C16 | C15 | H162 | 120.1° | 119.9° |
| O17 | C16 | C15 | H161 | 120.1° | 120.0° |
| O17 | C16 | C15 | H151 | 60.3° | 63.1° |
| O17 | C16 | C15 | H152 | 179.1° | 176.8° |
| O17 | C16 | H162 | H161 | 119.7° | 120.1° |
| C16 | O17 | C18 | H181 | 105.4° | 178.6° |
| C16 | O17 | C18 | H182 | 136.3° | 61.4° |
| C16 | C15 | H151 | H152 | 118.2° | 120.1° |
| C15 | C16 | H162 | H161 | 119.7° | 120.1° |
| C26 | C27 | C28 | H271 | 116.7° | 120.1° |
| C27 | C26 | O25 | H261 | 120.7° | 120.0° |
| C27 | C26 | O25 | H262 | 120.7° | 120.0° |
| C27 | C26 | H261 | H262 | 117.9° | 120.1° |
| C26 | C27 | C28 | H281 | 54.6° | 60.0° |
| C26 | C27 | C28 | H282 | 174.7° | 180.0° |
| C26 | C27 | C28 | H283 | 65.4° | 60.0° |
| C28 | C27 | C26 | O25 | 76.7° | 63.1° |
| C28 | C27 | C26 | H261 | 162.6° | 177.0° |
| C28 | C27 | C26 | H262 | 44.0° | 56.9° |
| C27 | C28 | H281 | H282 | 120.0° | 120.0° |
| C27 | C28 | H281 | H283 | 120.0° | 120.0° |
| C27 | C28 | H282 | H283 | 120.0° | 120.0° |
| C26 | O25 | C24 | H242 | 179.6° | 178.6° |
| C26 | O25 | C24 | H241 | 60.9° | 61.4° |
| O25 | C26 | H261 | H262 | 118.0° | 120.1° |
| O25 | C26 | C27 | H271 | 166.5° | 176.8° |
| H151 | C15 | C16 | H162 | 179.6° | 177.0° |
| H151 | C15 | C16 | H161 | 59.8° | 56.9° |
| H152 | C15 | C16 | H162 | 60.8° | 56.9° |
| H152 | C15 | C16 | H161 | 59.0° | 63.2° |
| H242 | C24 | C23 | H232 | 59.6° | 63.3° |
| H242 | C24 | C23 | H231 | 59.7° | 56.9° |
| H241 | C24 | C23 | H232 | 60.0° | 56.8° |
| H241 | C24 | C23 | H231 | 179.3° | 177.0° |
| H261 | C26 | C27 | H271 | 45.8° | 56.8° |
| H262 | C26 | C27 | H271 | 72.8° | 63.2° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
| H281 | C28 | C27 | H271 | 62.1° | 60.2° |
| H282 | C28 | C27 | H271 | 57.9° | 59.9° |
| H283 | C28 | C27 | H271 | 177.9° | 179.9° |
| H181 | C18 | C19 | H192 | 83.0° | 63.3° |
| H181 | C18 | C19 | H191 | 34.8° | 56.8° |
| H182 | C18 | C19 | H192 | 35.3° | 56.8° |
| H182 | C18 | C19 | H191 | 153.1° | 177.0° |
