GIT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C15 | N14 | sing | 1.47Å | 1.46Å | |
| C16 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| N14 | C12 | sing | 1.35Å | 1.45Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| O13 | C12 | doub | 1.21Å | 1.19Å | |
| C12 | O11 | sing | 1.35Å | 1.42Å | |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| O11 | C10 | sing | 1.45Å | 1.42Å | |
| C10 | C09 | sing | 1.51Å | 1.55Å | |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C08 | sing | 1.48Å | 1.55Å | |
| C09 | C08 | doub | 1.36Å | 1.41Å | Aromatic |
| C09 | N05 | sing | 1.35Å | 1.33Å | Aromatic |
| C08 | N07 | sing | 1.35Å | 1.34Å | Aromatic |
| N05 | C04 | sing | 1.46Å | 1.45Å | |
| N05 | N06 | sing | 1.29Å | 1.37Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.52Å | |
| N07 | N06 | doub | 1.29Å | 1.37Å | Aromatic |
| O03 | C02 | doub | 1.21Å | 1.19Å | |
| C02 | C01 | sing | 1.51Å | 1.54Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 119.7° | 120.0° |
| C17 | C18 | C19 | 119.8° | 120.0° |
| C18 | C17 | H171 | 120.2° | 120.0° |
| C17 | C18 | H181 | 120.1° | 120.0° |
| C17 | C16 | C15 | 120.2° | 120.0° |
| C17 | C16 | C21 | 120.3° | 120.0° |
| C16 | C17 | H171 | 120.1° | 120.0° |
| C18 | C19 | C20 | 120.4° | 120.0° |
| C19 | C18 | H181 | 120.1° | 120.0° |
| C18 | C19 | H191 | 119.8° | 119.9° |
| C16 | C15 | N14 | 112.0° | 109.4° |
| C15 | C16 | C21 | 119.4° | 120.0° |
| C16 | C15 | H151 | 108.8° | 109.4° |
| C16 | C15 | H152 | 108.8° | 109.5° |
| C15 | N14 | C12 | 120.1° | 119.9° |
| N14 | C15 | H151 | 108.8° | 109.5° |
| N14 | C15 | H152 | 108.8° | 109.5° |
| C15 | N14 | H141 | 120.0° | 120.0° |
| C16 | C21 | C20 | 119.9° | 120.0° |
| C16 | C21 | H211 | 120.1° | 120.0° |
| N14 | C12 | O13 | 119.1° | 120.0° |
| N14 | C12 | O11 | 119.2° | 120.0° |
| C12 | N14 | H141 | 120.0° | 120.0° |
| C19 | C20 | C21 | 119.9° | 120.0° |
| C20 | C19 | H191 | 119.8° | 120.0° |
| C19 | C20 | H201 | 120.0° | 120.0° |
| O13 | C12 | O11 | 121.7° | 120.0° |
| C12 | O11 | C10 | 115.8° | 117.0° |
| C21 | C20 | H201 | 120.0° | 120.0° |
| C20 | C21 | H211 | 120.1° | 120.0° |
| C25 | C26 | C27 | 119.9° | 120.1° |
| C26 | C25 | C24 | 119.6° | 120.2° |
| C26 | C25 | H251 | 120.2° | 119.9° |
| C25 | C26 | H261 | 120.0° | 119.9° |
| C26 | C27 | C22 | 120.7° | 119.9° |
| C27 | C26 | H261 | 120.0° | 120.0° |
| C26 | C27 | H271 | 119.6° | 120.1° |
| C25 | C24 | C23 | 120.3° | 120.1° |
| C25 | C24 | H241 | 119.8° | 119.9° |
| C24 | C25 | H251 | 120.2° | 119.9° |
| C27 | C22 | C23 | 118.6° | 119.8° |
| C27 | C22 | C08 | 122.6° | 120.1° |
| C22 | C27 | H271 | 119.7° | 120.1° |
| O11 | C10 | C09 | 113.6° | 109.4° |
| O11 | C10 | H102 | 108.4° | 109.5° |
| O11 | C10 | H101 | 108.5° | 109.5° |
| C10 | C09 | C08 | 125.7° | 127.0° |
| C10 | C09 | N05 | 127.1° | 126.9° |
| C09 | C10 | H102 | 108.5° | 109.5° |
| C09 | C10 | H101 | 108.5° | 109.4° |
| C24 | C23 | C22 | 120.8° | 119.9° |
| C24 | C23 | H231 | 119.6° | 120.1° |
| C23 | C24 | H241 | 119.9° | 120.0° |
| C23 | C22 | C08 | 118.8° | 120.1° |
| C22 | C23 | H231 | 119.6° | 120.0° |
| C22 | C08 | C09 | 128.7° | 126.9° |
| C22 | C08 | N07 | 124.0° | 126.9° |
| C08 | C09 | N05 | 107.2° | 106.1° |
| C09 | C08 | N07 | 107.3° | 106.1° |
| C09 | N05 | C04 | 126.7° | 125.8° |
| C09 | N05 | N06 | 109.2° | 108.5° |
| C08 | N07 | N06 | 109.0° | 108.8° |
| C04 | N05 | N06 | 124.1° | 125.8° |
| N05 | C04 | C02 | 108.6° | 109.5° |
| N05 | C04 | H041 | 109.7° | 109.5° |
| N05 | C04 | H042 | 109.7° | 109.5° |
| N05 | N06 | N07 | 107.3° | 110.5° |
| C04 | C02 | O03 | 118.3° | 120.0° |
| C04 | C02 | C01 | 120.0° | 120.0° |
| C02 | C04 | H041 | 109.7° | 109.5° |
| C02 | C04 | H042 | 109.7° | 109.4° |
| O03 | C02 | C01 | 121.7° | 120.0° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H012 | C01 | H1 | 109.4° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H1 | C01 | H011 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.4° | 109.4° |
| H102 | C10 | H101 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H171 | 180.0° | 179.7° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 179.9° | 180.0° |
| C18 | C17 | C16 | C21 | 0.2° | 0.1° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C17 | C18 | C19 | H191 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C17 | C16 | C15 | C21 | 179.6° | 179.9° |
| C17 | C16 | C15 | N14 | 99.9° | 90.1° |
| C17 | C16 | C21 | C20 | 0.1° | 0.1° |
| C17 | C16 | C15 | H151 | 20.5° | 150.0° |
| C17 | C16 | C15 | H152 | 139.8° | 30.0° |
| C16 | C17 | C18 | H181 | 179.8° | 179.9° |
| C17 | C16 | C21 | H211 | 179.8° | 180.0° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C19 | C18 | C17 | H171 | 179.8° | 179.7° |
| C18 | C19 | C20 | H201 | 179.9° | 179.9° |
| C16 | C15 | N14 | H151 | 120.4° | 119.9° |
| C16 | C15 | N14 | H152 | 120.4° | 120.0° |
| C16 | C15 | N14 | C12 | 124.6° | 180.0° |
| C15 | C16 | C21 | C20 | 179.8° | 180.0° |
| C16 | C15 | H151 | H152 | 118.8° | 120.0° |
| C15 | C16 | C17 | H171 | 0.1° | 0.2° |
| C15 | C16 | C21 | H211 | 0.2° | 0.1° |
| C16 | C15 | N14 | H141 | 55.4° | 0.1° |
| N14 | C15 | C16 | C21 | 80.5° | 90.0° |
| C15 | N14 | C12 | H141 | 180.0° | 179.9° |
| C15 | N14 | C12 | O13 | 111.5° | 0.1° |
| C15 | N14 | C12 | O11 | 68.1° | 180.0° |
| N14 | C15 | H151 | H152 | 118.8° | 120.1° |
| C16 | C21 | C20 | C19 | 0.0° | 0.0° |
| C16 | C21 | C20 | H211 | 180.0° | 180.0° |
| C21 | C16 | C15 | H151 | 159.1° | 29.9° |
| C21 | C16 | C15 | H152 | 39.9° | 149.9° |
| C21 | C16 | C17 | H171 | 179.8° | 179.7° |
| C16 | C21 | C20 | H201 | 180.0° | 180.0° |
| N14 | C12 | O13 | O11 | 179.6° | 180.0° |
| N14 | C12 | O11 | C10 | 81.9° | 180.0° |
| C12 | N14 | C15 | H151 | 115.0° | 60.1° |
| C12 | N14 | C15 | H152 | 4.2° | 60.0° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C20 | C19 | C18 | H181 | 180.0° | 180.0° |
| C19 | C20 | C21 | H211 | 180.0° | 180.0° |
| O13 | C12 | O11 | C10 | 98.5° | 0.0° |
| O13 | C12 | N14 | H141 | 68.5° | 180.0° |
| C12 | O11 | C10 | C09 | 167.3° | 180.0° |
| C12 | O11 | C10 | H102 | 46.7° | 60.0° |
| C12 | O11 | C10 | H101 | 72.0° | 60.0° |
| O11 | C12 | N14 | H141 | 111.9° | 0.0° |
| C21 | C20 | C19 | H191 | 179.9° | 179.9° |
| C25 | C26 | C27 | H261 | 180.0° | 179.8° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C25 | C26 | C27 | C22 | 0.4° | 0.5° |
| C26 | C25 | C24 | C23 | 0.3° | 0.0° |
| C26 | C25 | C24 | H241 | 179.7° | 180.0° |
| C25 | C26 | C27 | H271 | 179.6° | 180.0° |
| C27 | C26 | C25 | C24 | 0.4° | 0.3° |
| C26 | C27 | C22 | H271 | 180.0° | 179.5° |
| C26 | C27 | C22 | C23 | 0.2° | 0.5° |
| C26 | C27 | C22 | C08 | 179.9° | 179.7° |
| C27 | C26 | C25 | H251 | 179.6° | 179.7° |
| C25 | C24 | C23 | H241 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.1° | 0.0° |
| C25 | C24 | C23 | H231 | 179.9° | 180.0° |
| C24 | C25 | C26 | H261 | 179.6° | 180.0° |
| C27 | C22 | C23 | C24 | 0.1° | 0.3° |
| C27 | C22 | C23 | C08 | 179.7° | 179.8° |
| C27 | C22 | C08 | C09 | 43.9° | 138.7° |
| C27 | C22 | C08 | N07 | 136.4° | 41.0° |
| C27 | C22 | C23 | H231 | 179.9° | 179.8° |
| C22 | C27 | C26 | H261 | 179.6° | 179.7° |
| O11 | C10 | C09 | H102 | 120.6° | 120.0° |
| O11 | C10 | C09 | H101 | 120.6° | 120.0° |
| O11 | C10 | C09 | C08 | 134.8° | 95.4° |
| O11 | C10 | C09 | N05 | 46.2° | 84.6° |
| O11 | C10 | H102 | H101 | 118.1° | 120.1° |
| C10 | C09 | C08 | C22 | 0.4° | 0.0° |
| C10 | C09 | C08 | N05 | 179.2° | 180.0° |
| C10 | C09 | C08 | N07 | 179.3° | 179.7° |
| C10 | C09 | N05 | C04 | 0.4° | 0.0° |
| C10 | C09 | N05 | N06 | 179.2° | 180.0° |
| C09 | C10 | H102 | H101 | 118.2° | 120.0° |
| C24 | C23 | C22 | H231 | 180.0° | 180.0° |
| C24 | C23 | C22 | C08 | 179.8° | 180.0° |
| C23 | C24 | C25 | H251 | 179.7° | 179.9° |
| C23 | C22 | C08 | C09 | 136.4° | 41.5° |
| C23 | C22 | C08 | N07 | 43.3° | 138.8° |
| C22 | C23 | C24 | H241 | 179.9° | 180.0° |
| C23 | C22 | C27 | H271 | 179.8° | 180.0° |
| C22 | C08 | C09 | N07 | 179.7° | 179.7° |
| C22 | C08 | C09 | N05 | 179.6° | 180.0° |
| C22 | C08 | N07 | N06 | 179.6° | 179.9° |
| C08 | C22 | C23 | H231 | 0.2° | 0.0° |
| C08 | C22 | C27 | H271 | 0.1° | 0.3° |
| C08 | C09 | N05 | C04 | 179.6° | 180.0° |
| C08 | C09 | N05 | N06 | 0.0° | 0.0° |
| C09 | C08 | N07 | N06 | 0.2° | 0.4° |
| C08 | C09 | C10 | H102 | 14.2° | 24.6° |
| C08 | C09 | C10 | H101 | 104.6° | 144.6° |
| N05 | C09 | C08 | N07 | 0.1° | 0.2° |
| C09 | N05 | C04 | N06 | 179.5° | 180.0° |
| C09 | N05 | C04 | C02 | 118.5° | 90.0° |
| C09 | N05 | N06 | N07 | 0.1° | 0.3° |
| C09 | N05 | C04 | H041 | 1.4° | 30.1° |
| C09 | N05 | C04 | H042 | 121.6° | 150.0° |
| N05 | C09 | C10 | H102 | 166.8° | 155.4° |
| N05 | C09 | C10 | H101 | 74.5° | 35.4° |
| C08 | N07 | N06 | N05 | 0.2° | 0.4° |
| N05 | C04 | C02 | H041 | 119.9° | 120.0° |
| N05 | C04 | C02 | H042 | 119.9° | 120.0° |
| C04 | N05 | N06 | N07 | 179.7° | 179.7° |
| N05 | C04 | C02 | O03 | 99.6° | 0.0° |
| N05 | C04 | C02 | C01 | 79.6° | 180.0° |
| N05 | C04 | H041 | H042 | 120.4° | 120.0° |
| N06 | N05 | C04 | C02 | 61.0° | 90.0° |
| N06 | N05 | C04 | H041 | 179.1° | 150.0° |
| N06 | N05 | C04 | H042 | 58.9° | 30.0° |
| C04 | C02 | O03 | C01 | 179.2° | 180.0° |
| C04 | C02 | C01 | H012 | 179.2° | 0.0° |
| C04 | C02 | C01 | H1 | 60.8° | 120.0° |
| C04 | C02 | C01 | H011 | 59.2° | 120.0° |
| C02 | C04 | H041 | H042 | 120.4° | 119.9° |
| O03 | C02 | C01 | H012 | 0.0° | 180.0° |
| O03 | C02 | C01 | H1 | 120.0° | 60.1° |
| O03 | C02 | C01 | H011 | 120.0° | 60.0° |
| O03 | C02 | C04 | H041 | 20.3° | 120.0° |
| O03 | C02 | C04 | H042 | 140.5° | 120.0° |
| C02 | C01 | H012 | H1 | 120.0° | 119.9° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H1 | H011 | 120.0° | 120.0° |
| C01 | C02 | C04 | H041 | 160.5° | 60.0° |
| C01 | C02 | C04 | H042 | 40.3° | 59.9° |
| H151 | C15 | N14 | H141 | 65.0° | 120.0° |
| H152 | C15 | N14 | H141 | 175.8° | 119.9° |
| H171 | C17 | C18 | H181 | 0.1° | 0.3° |
| H181 | C18 | C19 | H191 | 0.0° | 0.0° |
| H012 | C01 | H1 | H011 | 120.0° | 120.0° |
| H191 | C19 | C20 | H201 | 0.1° | 0.0° |
| H201 | C20 | C21 | H211 | 0.0° | 0.0° |
| H231 | C23 | C24 | H241 | 0.1° | 0.0° |
| H241 | C24 | C25 | H251 | 0.3° | 0.0° |
| H251 | C25 | C26 | H261 | 0.4° | 0.1° |
| H261 | C26 | C27 | H271 | 0.4° | 0.3° |
