EDF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.48Å | |
| C04 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.42Å | Aromatic |
| C05 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| N02 | C03 | sing | 1.41Å | 1.48Å | |
| N02 | C28 | sing | 1.35Å | 1.44Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| O29 | C28 | doub | 1.21Å | 1.16Å | |
| C03 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C11 | sing | 1.51Å | 1.60Å | |
| C14 | N15 | sing | 1.40Å | 1.45Å | |
| C14 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | N07 | sing | 1.47Å | 1.43Å | |
| N15 | C16 | sing | 1.38Å | 1.45Å | |
| C06 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C06 | N07 | sing | 1.40Å | 1.48Å | |
| N07 | C08 | sing | 1.47Å | 1.53Å | |
| C16 | N17 | doub | 1.33Å | 1.34Å | Aromatic |
| C16 | N27 | sing | 1.32Å | 1.31Å | Aromatic |
| N17 | C18 | sing | 1.32Å | 1.32Å | Aromatic |
| C10 | C08 | sing | 1.53Å | 1.54Å | |
| C08 | C09 | sing | 1.53Å | 1.56Å | |
| N27 | C20 | doub | 1.33Å | 1.31Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.48Å | 1.57Å | |
| C21 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.43Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H093 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 119.1° | 120.7° |
| C01 | N02 | C28 | 120.0° | 120.7° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.4° |
| N02 | C01 | H012 | 109.4° | 109.5° |
| C05 | C04 | C03 | 119.8° | 119.9° |
| C04 | C05 | C14 | 119.8° | 120.1° |
| C05 | C04 | H041 | 120.1° | 120.1° |
| C04 | C05 | H051 | 120.1° | 120.0° |
| C04 | C03 | N02 | 118.7° | 120.3° |
| C04 | C03 | C06 | 121.4° | 120.2° |
| C03 | C04 | H041 | 120.1° | 120.0° |
| C05 | C14 | N15 | 116.2° | 119.9° |
| C05 | C14 | C13 | 120.8° | 120.1° |
| C14 | C05 | H051 | 120.1° | 119.9° |
| C03 | N02 | C28 | 120.8° | 118.5° |
| N02 | C03 | C06 | 119.7° | 119.5° |
| N02 | C28 | O29 | 122.3° | 120.2° |
| N02 | C28 | C11 | 112.8° | 119.5° |
| C12 | C11 | C28 | 106.1° | 109.4° |
| C12 | C11 | N07 | 112.1° | 109.4° |
| C12 | C11 | H111 | 108.6° | 109.2° |
| C11 | C12 | H123 | 109.5° | 109.4° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.4° | 109.5° |
| O29 | C28 | C11 | 124.9° | 120.3° |
| C03 | C06 | C13 | 119.1° | 119.7° |
| C03 | C06 | N07 | 118.1° | 120.2° |
| C28 | C11 | N07 | 111.9° | 110.0° |
| C28 | C11 | H111 | 107.9° | 109.4° |
| N15 | C14 | C13 | 122.9° | 120.0° |
| C14 | N15 | C16 | 121.1° | 120.0° |
| C14 | N15 | H151 | 119.5° | 120.0° |
| C14 | C13 | C06 | 119.0° | 120.0° |
| C14 | C13 | H131 | 120.5° | 120.0° |
| C11 | N07 | C06 | 114.6° | 112.0° |
| C11 | N07 | C08 | 121.3° | 111.0° |
| N07 | C11 | H111 | 110.1° | 109.3° |
| N15 | C16 | N17 | 117.8° | 119.1° |
| N15 | C16 | N27 | 120.6° | 119.2° |
| C16 | N15 | H151 | 119.5° | 120.0° |
| C13 | C06 | N07 | 122.8° | 120.1° |
| C06 | C13 | H131 | 120.5° | 120.0° |
| C06 | N07 | C08 | 117.8° | 111.0° |
| N07 | C08 | C10 | 110.0° | 109.5° |
| N07 | C08 | C09 | 112.6° | 109.5° |
| N07 | C08 | H081 | 107.7° | 109.5° |
| N17 | C16 | N27 | 121.6° | 121.7° |
| C16 | N17 | C18 | 119.7° | 121.0° |
| C16 | N27 | C20 | 121.3° | 120.6° |
| N17 | C18 | C19 | 120.8° | 119.3° |
| N17 | C18 | H181 | 119.6° | 120.3° |
| C10 | C08 | C09 | 111.1° | 109.4° |
| C08 | C10 | H103 | 109.5° | 109.5° |
| C08 | C10 | H101 | 109.5° | 109.5° |
| C08 | C10 | H102 | 109.5° | 109.5° |
| C10 | C08 | H081 | 107.7° | 109.5° |
| C09 | C08 | H081 | 107.4° | 109.5° |
| C08 | C09 | H092 | 109.5° | 109.5° |
| C08 | C09 | H091 | 109.5° | 109.5° |
| C08 | C09 | H093 | 109.4° | 109.4° |
| N27 | C20 | C19 | 119.3° | 119.0° |
| N27 | C20 | C21 | 121.0° | 120.5° |
| C18 | C19 | C20 | 117.3° | 118.4° |
| C19 | C18 | H181 | 119.6° | 120.4° |
| C18 | C19 | H191 | 121.4° | 120.7° |
| C19 | C20 | C21 | 119.7° | 120.5° |
| C20 | C19 | H191 | 121.4° | 120.8° |
| C20 | C21 | C26 | 120.3° | 120.1° |
| C20 | C21 | C22 | 118.9° | 120.1° |
| C26 | C21 | C22 | 120.8° | 119.8° |
| C21 | C26 | C25 | 119.4° | 119.9° |
| C21 | C26 | H261 | 120.3° | 120.1° |
| C21 | C22 | C23 | 119.9° | 119.8° |
| C21 | C22 | H221 | 120.1° | 120.1° |
| C26 | C25 | C24 | 120.2° | 120.1° |
| C25 | C26 | H261 | 120.3° | 120.0° |
| C26 | C25 | H251 | 119.9° | 119.9° |
| C22 | C23 | C24 | 119.8° | 120.2° |
| C23 | C22 | H221 | 120.1° | 120.1° |
| C22 | C23 | H231 | 120.1° | 119.9° |
| C25 | C24 | C23 | 120.1° | 120.2° |
| C25 | C24 | H241 | 120.0° | 119.9° |
| C24 | C25 | H251 | 119.9° | 119.9° |
| C23 | C24 | H241 | 120.0° | 119.9° |
| C24 | C23 | H231 | 120.1° | 119.9° |
| H103 | C10 | H101 | 109.4° | 109.4° |
| H103 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H092 | C09 | H093 | 109.5° | 109.5° |
| H091 | C09 | H093 | 109.4° | 109.4° |
| H123 | C12 | H121 | 109.5° | 109.5° |
| H123 | C12 | H122 | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C04 | 19.0° | 18.1° |
| C01 | N02 | C03 | C28 | 176.0° | 180.0° |
| C01 | N02 | C28 | O29 | 3.3° | 0.9° |
| C01 | N02 | C03 | C06 | 157.2° | 162.1° |
| C01 | N02 | C28 | C11 | 179.1° | 179.2° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C05 | C04 | C03 | H041 | 180.0° | 179.7° |
| C04 | C05 | C14 | H051 | 180.0° | 179.7° |
| C05 | C04 | C03 | N02 | 178.6° | 179.3° |
| C05 | C04 | C03 | C06 | 2.5° | 0.4° |
| C04 | C05 | C14 | N15 | 179.7° | 179.9° |
| C04 | C05 | C14 | C13 | 1.6° | 0.1° |
| C03 | C04 | C05 | C14 | 2.4° | 0.3° |
| C04 | C03 | N02 | C06 | 176.2° | 179.8° |
| C04 | C03 | N02 | C28 | 165.0° | 161.9° |
| C04 | C03 | C06 | C13 | 1.6° | 0.2° |
| C04 | C03 | C06 | N07 | 179.7° | 179.6° |
| C03 | C04 | C05 | H051 | 177.6° | 180.0° |
| C05 | C14 | N15 | C13 | 178.6° | 180.0° |
| C05 | C14 | N15 | C16 | 158.6° | 145.9° |
| C05 | C14 | C13 | C06 | 0.8° | 0.3° |
| C05 | C14 | C13 | H131 | 179.2° | 180.0° |
| C14 | C05 | C04 | H041 | 177.6° | 180.0° |
| C05 | C14 | N15 | H151 | 21.4° | 34.0° |
| C03 | N02 | C28 | O29 | 179.3° | 179.1° |
| C03 | N02 | C28 | C11 | 3.2° | 0.8° |
| N02 | C03 | C06 | C13 | 177.7° | 179.6° |
| N02 | C03 | C06 | N07 | 4.2° | 0.7° |
| C03 | N02 | C01 | H011 | 180.0° | 89.9° |
| C03 | N02 | C01 | H013 | 60.0° | 150.1° |
| C03 | N02 | C01 | H012 | 60.0° | 30.1° |
| N02 | C03 | C04 | H041 | 1.4° | 0.4° |
| N02 | C28 | C11 | C12 | 83.6° | 155.1° |
| N02 | C28 | O29 | C11 | 177.3° | 179.9° |
| C28 | N02 | C03 | C06 | 18.8° | 17.8° |
| N02 | C28 | C11 | N07 | 39.0° | 34.8° |
| C28 | N02 | C01 | H011 | 4.0° | 90.0° |
| C28 | N02 | C01 | H013 | 116.0° | 30.0° |
| C28 | N02 | C01 | H012 | 124.0° | 150.0° |
| N02 | C28 | C11 | H111 | 160.2° | 85.3° |
| C12 | C11 | C28 | O29 | 93.9° | 24.8° |
| C12 | C11 | C28 | N07 | 122.6° | 120.3° |
| C12 | C11 | C28 | H111 | 116.2° | 119.6° |
| C12 | C11 | N07 | H111 | 120.9° | 119.6° |
| C12 | C11 | N07 | C06 | 64.6° | 170.9° |
| C12 | C11 | N07 | C08 | 87.0° | 46.3° |
| C11 | C12 | H123 | H121 | 120.0° | 120.0° |
| C11 | C12 | H123 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H122 | 120.0° | 120.1° |
| O29 | C28 | C11 | N07 | 143.5° | 145.1° |
| O29 | C28 | C11 | H111 | 22.3° | 94.8° |
| C03 | C06 | C13 | C14 | 0.8° | 0.2° |
| C03 | C06 | N07 | C11 | 33.6° | 36.0° |
| C03 | C06 | C13 | N07 | 178.0° | 179.8° |
| C03 | C06 | N07 | C08 | 173.7° | 88.7° |
| C03 | C06 | C13 | H131 | 179.2° | 179.9° |
| C06 | C03 | C04 | H041 | 177.5° | 179.9° |
| C28 | C11 | N07 | H111 | 120.0° | 120.1° |
| C28 | C11 | N07 | C06 | 54.5° | 50.7° |
| C28 | C11 | N07 | C08 | 153.9° | 74.0° |
| C28 | C11 | C12 | H123 | 180.0° | 50.2° |
| C28 | C11 | C12 | H121 | 60.0° | 170.2° |
| C28 | C11 | C12 | H122 | 60.0° | 69.7° |
| C14 | N15 | C16 | H151 | 180.0° | 180.0° |
| N15 | C14 | C13 | C06 | 179.3° | 179.7° |
| C14 | N15 | C16 | N17 | 165.6° | 5.5° |
| C14 | N15 | C16 | N27 | 15.3° | 174.8° |
| N15 | C14 | C13 | H131 | 0.7° | 0.0° |
| N15 | C14 | C05 | H051 | 0.3° | 0.4° |
| C13 | C14 | N15 | C16 | 22.8° | 34.1° |
| C14 | C13 | C06 | H131 | 180.0° | 179.7° |
| C14 | C13 | C06 | N07 | 178.7° | 179.9° |
| C13 | C14 | C05 | H051 | 178.4° | 179.6° |
| C13 | C14 | N15 | H151 | 157.2° | 146.0° |
| C11 | N07 | C06 | C13 | 144.3° | 144.3° |
| C11 | N07 | C06 | C08 | 152.7° | 124.7° |
| C11 | N07 | C08 | C10 | 75.6° | 75.7° |
| C11 | N07 | C08 | C09 | 49.0° | 164.3° |
| C11 | N07 | C08 | H081 | 167.3° | 44.3° |
| N07 | C11 | C12 | H123 | 57.6° | 70.4° |
| N07 | C11 | C12 | H121 | 177.6° | 49.6° |
| N07 | C11 | C12 | H122 | 62.4° | 169.7° |
| N15 | C16 | N17 | N27 | 179.1° | 179.7° |
| N15 | C16 | N17 | C18 | 179.9° | 180.0° |
| N15 | C16 | N27 | C20 | 179.3° | 179.8° |
| C13 | C06 | N07 | C08 | 8.3° | 91.1° |
| C06 | N07 | C08 | C10 | 75.1° | 49.5° |
| C06 | N07 | C08 | C09 | 160.3° | 70.5° |
| N07 | C06 | C13 | H131 | 1.3° | 0.4° |
| C06 | N07 | C08 | H081 | 42.0° | 169.5° |
| C06 | N07 | C11 | H111 | 174.4° | 69.5° |
| N07 | C08 | C10 | C09 | 125.5° | 120.0° |
| N07 | C08 | C10 | H081 | 117.2° | 120.0° |
| N07 | C08 | C09 | H081 | 118.5° | 120.0° |
| N07 | C08 | C10 | H103 | 180.0° | 179.9° |
| N07 | C08 | C10 | H101 | 60.0° | 60.0° |
| N07 | C08 | C10 | H102 | 60.0° | 60.0° |
| N07 | C08 | C09 | H092 | 180.0° | 66.2° |
| N07 | C08 | C09 | H091 | 60.0° | 53.9° |
| N07 | C08 | C09 | H093 | 60.0° | 173.8° |
| C08 | N07 | C11 | H111 | 33.9° | 165.9° |
| N17 | C16 | N27 | C20 | 1.7° | 0.0° |
| C16 | N17 | C18 | C19 | 0.5° | 0.5° |
| C16 | N17 | C18 | H181 | 179.5° | 180.0° |
| N17 | C16 | N15 | H151 | 14.4° | 174.5° |
| N27 | C16 | N17 | C18 | 0.8° | 0.3° |
| C16 | N27 | C20 | C19 | 1.2° | 0.0° |
| C16 | N27 | C20 | C21 | 178.9° | 179.7° |
| N27 | C16 | N15 | H151 | 164.7° | 5.3° |
| N17 | C18 | C19 | H181 | 180.0° | 179.6° |
| N17 | C18 | C19 | C20 | 0.9° | 0.4° |
| N17 | C18 | C19 | H191 | 179.1° | 179.5° |
| C10 | C08 | C09 | H081 | 117.5° | 120.0° |
| C08 | C10 | H103 | H101 | 120.0° | 119.9° |
| C08 | C10 | H103 | H102 | 120.0° | 120.1° |
| C08 | C10 | H101 | H102 | 120.0° | 120.0° |
| C10 | C08 | C09 | H092 | 56.0° | 53.8° |
| C10 | C08 | C09 | H091 | 176.0° | 173.9° |
| C10 | C08 | C09 | H093 | 64.0° | 66.2° |
| C09 | C08 | C10 | H103 | 54.5° | 60.1° |
| C09 | C08 | C10 | H101 | 65.5° | 180.0° |
| C09 | C08 | C10 | H102 | 174.6° | 60.0° |
| C08 | C09 | H092 | H091 | 120.0° | 120.1° |
| C08 | C09 | H092 | H093 | 120.0° | 120.0° |
| C08 | C09 | H091 | H093 | 120.0° | 119.9° |
| N27 | C20 | C19 | C18 | 0.1° | 0.2° |
| N27 | C20 | C19 | C21 | 179.9° | 179.7° |
| N27 | C20 | C21 | C26 | 41.5° | 0.4° |
| N27 | C20 | C21 | C22 | 138.8° | 180.0° |
| N27 | C20 | C19 | H191 | 179.9° | 179.7° |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 179.8° | 179.9° |
| C19 | C20 | C21 | C26 | 138.5° | 179.9° |
| C19 | C20 | C21 | C22 | 41.3° | 0.3° |
| C20 | C19 | C18 | H181 | 179.1° | 180.0° |
| C20 | C21 | C26 | C22 | 179.8° | 179.7° |
| C20 | C21 | C26 | C25 | 179.8° | 180.0° |
| C20 | C21 | C22 | C23 | 180.0° | 180.0° |
| C20 | C21 | C22 | H221 | 0.0° | 0.1° |
| C20 | C21 | C26 | H261 | 0.2° | 0.1° |
| C21 | C20 | C19 | H191 | 0.1° | 0.0° |
| C21 | C26 | C25 | H261 | 180.0° | 180.0° |
| C26 | C21 | C22 | C23 | 0.2° | 0.3° |
| C21 | C26 | C25 | C24 | 0.2° | 0.0° |
| C26 | C21 | C22 | H221 | 179.8° | 179.7° |
| C21 | C26 | C25 | H251 | 179.7° | 179.9° |
| C22 | C21 | C26 | C25 | 0.0° | 0.3° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C21 | C26 | H261 | 180.0° | 179.7° |
| C21 | C22 | C23 | H231 | 179.9° | 180.0° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.3° | 0.3° |
| C26 | C25 | C24 | H241 | 179.7° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.3° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | H241 | 179.9° | 180.0° |
| C25 | C24 | C23 | H241 | 180.0° | 179.7° |
| C24 | C25 | C26 | H261 | 179.7° | 180.0° |
| C25 | C24 | C23 | H231 | 179.9° | 179.7° |
| C24 | C23 | C22 | H221 | 179.9° | 180.0° |
| C23 | C24 | C25 | H251 | 179.7° | 179.8° |
| H103 | C10 | H101 | H102 | 120.0° | 120.0° |
| H103 | C10 | C08 | H081 | 62.9° | 59.9° |
| H101 | C10 | C08 | H081 | 177.1° | 60.0° |
| H102 | C10 | C08 | H081 | 57.2° | 180.0° |
| H221 | C22 | C23 | H231 | 0.1° | 0.0° |
| H241 | C24 | C23 | H231 | 0.1° | 0.0° |
| H241 | C24 | C25 | H251 | 0.3° | 0.0° |
| H261 | C26 | C25 | H251 | 0.3° | 0.0° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H041 | C04 | C05 | H051 | 2.4° | 0.3° |
| H081 | C08 | C09 | H092 | 61.5° | 173.8° |
| H081 | C08 | C09 | H091 | 58.5° | 66.1° |
| H081 | C08 | C09 | H093 | 178.5° | 53.8° |
| H092 | C09 | H091 | H093 | 120.0° | 120.0° |
| H111 | C11 | C12 | H123 | 64.3° | 169.9° |
| H111 | C11 | C12 | H121 | 55.8° | 70.1° |
| H111 | C11 | C12 | H122 | 175.7° | 50.0° |
| H123 | C12 | H121 | H122 | 120.0° | 120.0° |
| H181 | C18 | C19 | H191 | 0.9° | 0.1° |
