T3C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.46Å | 1.45Å | |
| N02 | C03 | sing | 1.38Å | 1.43Å | |
| C03 | N04 | doub | 1.30Å | 1.33Å | Aromatic |
| C03 | S30 | sing | 1.71Å | 1.73Å | Aromatic |
| N04 | C05 | sing | 1.31Å | 1.35Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.54Å | |
| C05 | C07 | doub | 1.35Å | 1.42Å | Aromatic |
| C07 | C08 | sing | 1.47Å | 1.39Å | |
| C07 | S30 | sing | 1.76Å | 1.68Å | Aromatic |
| C08 | N09 | sing | 1.33Å | 1.37Å | Aromatic |
| C08 | C27 | doub | 1.42Å | 1.42Å | Aromatic |
| N09 | C10 | doub | 1.32Å | 1.35Å | Aromatic |
| C10 | N11 | sing | 1.38Å | 1.46Å | |
| C10 | N25 | sing | 1.33Å | 1.37Å | Aromatic |
| N11 | C12 | sing | 1.40Å | 1.42Å | |
| C12 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | N17 | sing | 1.40Å | 1.48Å | |
| C16 | C24 | sing | 1.39Å | 1.43Å | Aromatic |
| N17 | C18 | sing | 1.40Å | 1.45Å | |
| N17 | C23 | sing | 1.48Å | 1.43Å | |
| C18 | C19 | sing | 1.55Å | 1.50Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | N21 | sing | 1.48Å | 1.44Å | |
| N21 | C22 | sing | 1.48Å | 1.45Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| N25 | C26 | doub | 1.32Å | 1.37Å | Aromatic |
| C26 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.43Å | 1.48Å | |
| C28 | N29 | trip | 1.14Å | 1.14Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| N02 | H02 | sing | 0.97Å | 1.00Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| N21 | H21 | sing | 1.01Å | 1.00Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 117.5° | 120.0° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.4° | 109.5° |
| C01 | N02 | H02 | 107.4° | 120.0° |
| N02 | C03 | N04 | 129.2° | 124.8° |
| N02 | C03 | S30 | 126.3° | 124.8° |
| C03 | N02 | H02 | 107.4° | 119.9° |
| N04 | C03 | S30 | 104.5° | 110.3° |
| C03 | N04 | C05 | 116.6° | 117.2° |
| C03 | S30 | C07 | 99.3° | 90.4° |
| N04 | C05 | C06 | 117.3° | 122.9° |
| N04 | C05 | C07 | 117.3° | 114.3° |
| C06 | C05 | C07 | 125.3° | 122.8° |
| C05 | C06 | H061 | 109.5° | 109.4° |
| C05 | C06 | H062 | 109.5° | 109.5° |
| C05 | C06 | H063 | 109.5° | 109.4° |
| C05 | C07 | C08 | 133.1° | 126.1° |
| C05 | C07 | S30 | 102.2° | 107.9° |
| C08 | C07 | S30 | 124.7° | 126.0° |
| C07 | C08 | N09 | 118.8° | 120.7° |
| C07 | C08 | C27 | 121.8° | 120.7° |
| N09 | C08 | C27 | 119.4° | 118.7° |
| C08 | N09 | C10 | 120.2° | 120.7° |
| C08 | C27 | C26 | 118.8° | 118.1° |
| C08 | C27 | C28 | 121.0° | 120.9° |
| N09 | C10 | N11 | 121.0° | 119.0° |
| N09 | C10 | N25 | 121.7° | 122.1° |
| N11 | C10 | N25 | 117.3° | 118.9° |
| C10 | N11 | C12 | 124.7° | 120.0° |
| C10 | N11 | H11 | 117.7° | 119.9° |
| C10 | N25 | C26 | 119.8° | 121.3° |
| N11 | C12 | C13 | 114.5° | 120.0° |
| N11 | C12 | C24 | 125.5° | 120.0° |
| C12 | N11 | H11 | 117.7° | 120.0° |
| C13 | C12 | C24 | 120.0° | 119.9° |
| C12 | C13 | C14 | 120.3° | 120.1° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C12 | C24 | C16 | 119.2° | 119.9° |
| C12 | C24 | H24 | 120.4° | 120.1° |
| C13 | C14 | C15 | 119.6° | 120.2° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | H14 | 120.2° | 119.9° |
| C14 | C15 | C16 | 121.3° | 120.1° |
| C15 | C14 | H14 | 120.2° | 119.9° |
| C14 | C15 | H15 | 119.3° | 120.0° |
| C15 | C16 | N17 | 117.4° | 120.0° |
| C15 | C16 | C24 | 119.5° | 119.9° |
| C16 | C15 | H15 | 119.4° | 120.0° |
| N17 | C16 | C24 | 123.1° | 120.1° |
| C16 | N17 | C18 | 126.2° | 111.0° |
| C16 | N17 | C23 | 107.0° | 111.0° |
| C16 | C24 | H24 | 120.4° | 120.1° |
| C18 | N17 | C23 | 114.8° | 114.6° |
| N17 | C18 | C19 | 117.5° | 111.5° |
| N17 | C18 | H181 | 107.4° | 109.1° |
| N17 | C18 | H182 | 107.4° | 109.1° |
| N17 | C23 | C22 | 114.5° | 108.1° |
| N17 | C23 | H231 | 108.2° | 109.7° |
| N17 | C23 | H232 | 108.2° | 109.7° |
| C18 | C19 | C20 | 113.6° | 108.9° |
| C19 | C18 | H181 | 107.4° | 109.0° |
| C19 | C18 | H182 | 107.4° | 109.1° |
| C18 | C19 | H191 | 108.4° | 109.5° |
| C18 | C19 | H192 | 108.5° | 109.5° |
| C19 | C20 | N21 | 114.3° | 113.0° |
| C20 | C19 | H191 | 108.5° | 109.6° |
| C20 | C19 | H192 | 108.4° | 109.6° |
| C19 | C20 | H201 | 108.2° | 108.8° |
| C19 | C20 | H202 | 108.2° | 108.8° |
| C20 | N21 | C22 | 118.9° | 113.8° |
| N21 | C20 | H201 | 108.3° | 108.8° |
| N21 | C20 | H202 | 108.3° | 108.8° |
| C20 | N21 | H21 | 107.1° | 111.0° |
| N21 | C22 | C23 | 115.2° | 111.9° |
| C22 | N21 | H21 | 107.1° | 111.0° |
| N21 | C22 | H221 | 108.1° | 109.0° |
| N21 | C22 | H222 | 108.0° | 108.9° |
| C22 | C23 | H231 | 108.2° | 109.8° |
| C22 | C23 | H232 | 108.2° | 109.8° |
| C23 | C22 | H221 | 108.0° | 109.0° |
| C23 | C22 | H222 | 108.0° | 109.0° |
| N25 | C26 | C27 | 120.1° | 119.1° |
| N25 | C26 | H26 | 120.0° | 120.5° |
| C26 | C27 | C28 | 120.3° | 120.9° |
| C27 | C26 | H26 | 120.0° | 120.5° |
| C27 | C28 | N29 | 179.7° | 180.0° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H061 | C06 | H063 | 109.4° | 109.4° |
| H062 | C06 | H063 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.0° |
| H231 | C23 | H232 | 109.5° | 109.8° |
| H191 | C19 | H192 | 109.5° | 109.7° |
| H201 | C20 | H202 | 109.5° | 108.6° |
| H221 | C22 | H222 | 109.5° | 108.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H02 | 121.2° | 180.0° |
| C01 | N02 | C03 | N04 | 160.8° | 0.0° |
| C01 | N02 | C03 | S30 | 20.1° | 179.7° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| N02 | C03 | N04 | S30 | 179.3° | 179.8° |
| N02 | C03 | N04 | C05 | 179.9° | 180.0° |
| N02 | C03 | S30 | C07 | 179.3° | 179.9° |
| C03 | N02 | C01 | H011 | 180.0° | 60.0° |
| C03 | N02 | C01 | H012 | 60.0° | 60.0° |
| C03 | N02 | C01 | H013 | 60.0° | 179.9° |
| C03 | N04 | C05 | C06 | 179.9° | 180.0° |
| C03 | N04 | C05 | C07 | 0.4° | 0.0° |
| N04 | C03 | S30 | C07 | 1.4° | 0.3° |
| N04 | C03 | N02 | H02 | 78.1° | 180.0° |
| S30 | C03 | N04 | C05 | 0.8° | 0.2° |
| C03 | S30 | C07 | C05 | 1.5° | 0.3° |
| C03 | S30 | C07 | C08 | 179.4° | 179.9° |
| S30 | C03 | N02 | H02 | 101.1° | 0.3° |
| N04 | C05 | C06 | C07 | 179.6° | 180.0° |
| N04 | C05 | C07 | C08 | 179.7° | 180.0° |
| N04 | C05 | C07 | S30 | 1.4° | 0.2° |
| N04 | C05 | C06 | H061 | 0.0° | 90.0° |
| N04 | C05 | C06 | H062 | 120.0° | 150.0° |
| N04 | C05 | C06 | H063 | 120.0° | 30.0° |
| C06 | C05 | C07 | C08 | 0.1° | 0.0° |
| C06 | C05 | C07 | S30 | 179.0° | 179.8° |
| C05 | C06 | H061 | H062 | 120.0° | 120.0° |
| C05 | C06 | H061 | H063 | 120.0° | 119.9° |
| C05 | C06 | H062 | H063 | 120.0° | 120.0° |
| C05 | C07 | C08 | S30 | 178.7° | 179.7° |
| C05 | C07 | C08 | N09 | 132.5° | 0.0° |
| C05 | C07 | C08 | C27 | 48.5° | 179.7° |
| C07 | C05 | C06 | H061 | 179.7° | 90.1° |
| C07 | C05 | C06 | H062 | 59.6° | 29.9° |
| C07 | C05 | C06 | H063 | 60.3° | 150.0° |
| C07 | C08 | N09 | C27 | 179.0° | 179.7° |
| C07 | C08 | N09 | C10 | 179.8° | 180.0° |
| C07 | C08 | C27 | C26 | 179.9° | 179.8° |
| C07 | C08 | C27 | C28 | 0.9° | 0.0° |
| S30 | C07 | C08 | N09 | 46.2° | 179.7° |
| S30 | C07 | C08 | C27 | 132.8° | 0.0° |
| C08 | N09 | C10 | N11 | 179.0° | 180.0° |
| C08 | N09 | C10 | N25 | 0.2° | 0.0° |
| N09 | C08 | C27 | C26 | 1.2° | 0.5° |
| N09 | C08 | C27 | C28 | 178.0° | 179.7° |
| C27 | C08 | N09 | C10 | 0.8° | 0.3° |
| C08 | C27 | C26 | N25 | 0.9° | 0.5° |
| C08 | C27 | C26 | C28 | 179.2° | 179.8° |
| C08 | C27 | C28 | N29 | 9.4° | 105.6° |
| C08 | C27 | C26 | H26 | 179.1° | 179.7° |
| N09 | C10 | N11 | N25 | 179.2° | 179.9° |
| N09 | C10 | N11 | C12 | 19.1° | 174.5° |
| N09 | C10 | N25 | C26 | 0.1° | 0.0° |
| N09 | C10 | N11 | H11 | 160.9° | 5.5° |
| C10 | N11 | C12 | H11 | 180.0° | 180.0° |
| C10 | N11 | C12 | C13 | 158.5° | 146.2° |
| C10 | N11 | C12 | C24 | 22.5° | 34.0° |
| N11 | C10 | N25 | C26 | 179.3° | 180.0° |
| N25 | C10 | N11 | C12 | 161.7° | 5.5° |
| C10 | N25 | C26 | C27 | 0.3° | 0.3° |
| N25 | C10 | N11 | H11 | 18.3° | 174.5° |
| C10 | N25 | C26 | H26 | 179.7° | 179.9° |
| N11 | C12 | C13 | C24 | 179.0° | 179.7° |
| N11 | C12 | C13 | C14 | 179.9° | 180.0° |
| N11 | C12 | C24 | C16 | 179.9° | 179.7° |
| N11 | C12 | C13 | H13 | 0.1° | 0.0° |
| N11 | C12 | C24 | H24 | 0.1° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C24 | C16 | 1.2° | 0.6° |
| C13 | C12 | N11 | H11 | 21.5° | 33.8° |
| C13 | C12 | C24 | H24 | 178.8° | 179.7° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C24 | C12 | C13 | C14 | 0.9° | 0.3° |
| C12 | C24 | C16 | C15 | 0.7° | 0.6° |
| C12 | C24 | C16 | N17 | 179.7° | 179.8° |
| C12 | C24 | C16 | H24 | 180.0° | 179.7° |
| C24 | C12 | N11 | H11 | 157.4° | 146.0° |
| C24 | C12 | C13 | H13 | 179.0° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | N17 | 179.0° | 180.0° |
| C14 | C15 | C16 | C24 | 0.1° | 0.3° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C15 | C16 | N17 | C24 | 179.1° | 179.6° |
| C15 | C16 | N17 | C18 | 19.8° | 0.0° |
| C15 | C16 | N17 | C23 | 120.2° | 128.7° |
| C15 | C16 | C24 | H24 | 179.3° | 179.7° |
| C16 | C15 | C14 | H14 | 179.6° | 179.9° |
| C16 | N17 | C18 | C23 | 137.5° | 126.8° |
| C16 | N17 | C18 | C19 | 103.2° | 171.8° |
| C16 | N17 | C23 | C22 | 160.6° | 152.0° |
| N17 | C16 | C24 | H24 | 0.3° | 0.1° |
| N17 | C16 | C15 | H15 | 1.0° | 0.0° |
| C16 | N17 | C18 | H181 | 135.7° | 51.3° |
| C16 | N17 | C18 | H182 | 18.0° | 67.6° |
| C16 | N17 | C23 | H231 | 78.7° | 88.4° |
| C16 | N17 | C23 | H232 | 39.9° | 32.3° |
| C24 | C16 | N17 | C18 | 159.2° | 179.7° |
| C24 | C16 | N17 | C23 | 60.7° | 51.0° |
| C24 | C16 | C15 | H15 | 179.9° | 179.7° |
| N17 | C18 | C19 | H181 | 121.1° | 120.5° |
| N17 | C18 | C19 | H182 | 121.2° | 120.5° |
| N17 | C18 | C19 | C20 | 72.2° | 76.0° |
| C18 | N17 | C23 | C22 | 54.2° | 81.3° |
| N17 | C18 | H181 | H182 | 116.4° | 119.0° |
| C18 | N17 | C23 | H231 | 66.5° | 38.4° |
| C18 | N17 | C23 | H232 | 175.0° | 159.1° |
| N17 | C18 | C19 | H191 | 167.2° | 43.9° |
| N17 | C18 | C19 | H192 | 48.4° | 164.2° |
| C23 | N17 | C18 | C19 | 34.3° | 61.4° |
| N17 | C23 | C22 | N21 | 57.3° | 94.6° |
| N17 | C23 | C22 | H231 | 120.7° | 119.6° |
| N17 | C23 | C22 | H232 | 120.7° | 119.6° |
| C23 | N17 | C18 | H181 | 86.9° | 178.1° |
| C23 | N17 | C18 | H182 | 155.4° | 59.1° |
| N17 | C23 | H231 | H232 | 117.7° | 120.7° |
| N17 | C23 | C22 | H221 | 63.5° | 26.1° |
| N17 | C23 | C22 | H222 | 178.2° | 144.8° |
| C18 | C19 | C20 | H191 | 120.6° | 119.8° |
| C18 | C19 | C20 | H192 | 120.6° | 119.8° |
| C18 | C19 | C20 | N21 | 0.5° | 92.6° |
| C19 | C18 | H181 | H182 | 116.4° | 119.0° |
| C18 | C19 | H191 | H192 | 118.2° | 120.3° |
| C18 | C19 | C20 | H201 | 120.3° | 146.4° |
| C18 | C19 | C20 | H202 | 121.2° | 28.2° |
| C19 | C20 | N21 | H201 | 120.7° | 120.9° |
| C19 | C20 | N21 | H202 | 120.7° | 120.9° |
| C19 | C20 | N21 | C22 | 68.5° | 41.7° |
| C20 | C19 | C18 | H181 | 49.0° | 163.5° |
| C20 | C19 | C18 | H182 | 166.7° | 44.5° |
| C20 | C19 | H191 | H192 | 118.1° | 120.3° |
| C19 | C20 | H201 | H202 | 117.8° | 118.3° |
| C19 | C20 | N21 | H21 | 52.8° | 84.3° |
| C20 | N21 | C22 | H21 | 121.3° | 126.0° |
| C20 | N21 | C22 | C23 | 31.8° | 41.2° |
| N21 | C20 | C19 | H191 | 121.1° | 27.2° |
| N21 | C20 | C19 | H192 | 120.2° | 147.6° |
| N21 | C20 | H201 | H202 | 117.8° | 118.2° |
| C20 | N21 | C22 | H221 | 152.6° | 79.5° |
| C20 | N21 | C22 | H222 | 89.0° | 161.8° |
| N21 | C22 | C23 | H221 | 120.9° | 120.7° |
| N21 | C22 | C23 | H222 | 120.8° | 120.6° |
| N21 | C22 | C23 | H231 | 63.4° | 25.0° |
| N21 | C22 | C23 | H232 | 178.0° | 145.7° |
| C22 | N21 | C20 | H201 | 170.8° | 162.6° |
| C22 | N21 | C20 | H202 | 52.2° | 79.2° |
| N21 | C22 | H221 | H222 | 117.4° | 118.8° |
| C22 | C23 | H231 | H232 | 117.7° | 120.7° |
| C23 | C22 | N21 | H21 | 89.5° | 167.2° |
| C23 | C22 | H221 | H222 | 117.4° | 118.8° |
| N25 | C26 | C27 | H26 | 180.0° | 179.8° |
| N25 | C26 | C27 | C28 | 178.3° | 179.7° |
| C26 | C27 | C28 | N29 | 171.4° | 74.6° |
| C28 | C27 | C26 | H26 | 1.7° | 0.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | N02 | H02 | 58.9° | 120.0° |
| H012 | C01 | N02 | H02 | 61.2° | 120.0° |
| H013 | C01 | N02 | H02 | 178.8° | 0.1° |
| H061 | C06 | H062 | H063 | 120.0° | 120.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H14 | C14 | C15 | H15 | 0.4° | 0.0° |
| H181 | C18 | C19 | H191 | 71.7° | 76.7° |
| H181 | C18 | C19 | H192 | 169.5° | 43.6° |
| H182 | C18 | C19 | H191 | 46.0° | 164.4° |
| H182 | C18 | C19 | H192 | 72.7° | 75.3° |
| H231 | C23 | C22 | H221 | 175.7° | 145.7° |
| H231 | C23 | C22 | H222 | 57.4° | 95.6° |
| H232 | C23 | C22 | H221 | 57.2° | 93.6° |
| H232 | C23 | C22 | H222 | 61.1° | 25.2° |
| H191 | C19 | C20 | H201 | 0.4° | 93.8° |
| H191 | C19 | C20 | H202 | 118.2° | 148.1° |
| H192 | C19 | C20 | H201 | 119.1° | 26.6° |
| H192 | C19 | C20 | H202 | 0.6° | 91.6° |
| H201 | C20 | N21 | H21 | 67.9° | 36.6° |
| H202 | C20 | N21 | H21 | 173.5° | 154.8° |
| H21 | N21 | C22 | H221 | 31.3° | 46.5° |
| H21 | N21 | C22 | H222 | 149.7° | 72.2° |
