A1EE1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C29 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.42Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.41Å | |
| N07 | C06 | sing | 1.37Å | 1.35Å | Aromatic |
| N07 | N08 | sing | 1.29Å | 1.38Å | Aromatic |
| C06 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| N08 | C09 | doub | 1.32Å | 1.35Å | Aromatic |
| C10 | C09 | sing | 1.41Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C26 | sing | 1.47Å | 1.55Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | N18 | sing | 1.47Å | 1.43Å | |
| C26 | N18 | sing | 1.34Å | 1.44Å | |
| C26 | O27 | doub | 1.21Å | 1.19Å | |
| N18 | C19 | sing | 1.40Å | 1.45Å | |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | O23 | sing | 1.36Å | 1.41Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| O23 | H231 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C29 | 118.4° | 119.8° |
| C01 | C02 | C03 | 121.8° | 119.8° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C29 | C28 | 121.0° | 120.1° |
| C29 | C02 | C03 | 119.8° | 120.3° |
| C02 | C29 | H291 | 119.5° | 120.0° |
| C29 | C28 | C05 | 120.3° | 119.8° |
| C29 | C28 | H281 | 119.9° | 120.0° |
| C28 | C29 | H291 | 119.5° | 119.9° |
| C02 | C03 | C04 | 118.8° | 120.1° |
| C02 | C03 | H031 | 120.6° | 120.0° |
| C28 | C05 | C04 | 118.4° | 119.7° |
| C28 | C05 | C06 | 119.8° | 120.2° |
| C05 | C28 | H281 | 119.8° | 120.1° |
| C03 | C04 | C05 | 121.7° | 119.8° |
| C04 | C03 | H031 | 120.6° | 119.9° |
| C03 | C04 | H041 | 119.2° | 120.1° |
| C04 | C05 | C06 | 121.8° | 120.1° |
| C05 | C04 | H041 | 119.2° | 120.1° |
| C05 | C06 | N07 | 129.3° | 126.6° |
| C05 | C06 | C10 | 124.2° | 126.7° |
| C06 | N07 | N08 | 109.4° | 109.9° |
| N07 | C06 | C10 | 106.4° | 106.7° |
| C06 | N07 | H071 | 125.3° | 125.0° |
| N07 | N08 | C09 | 108.5° | 110.5° |
| N08 | N07 | H071 | 125.3° | 125.0° |
| C06 | C10 | C09 | 108.6° | 106.0° |
| C06 | C10 | C11 | 142.9° | 147.7° |
| N08 | C09 | C10 | 107.0° | 106.9° |
| N08 | C09 | C26 | 145.4° | 145.2° |
| C09 | C10 | C11 | 108.2° | 106.3° |
| C10 | C09 | C26 | 107.5° | 107.9° |
| C10 | C11 | C12 | 103.9° | 110.0° |
| C10 | C11 | N18 | 109.1° | 106.3° |
| C10 | C11 | H111 | 112.4° | 110.0° |
| C16 | C15 | C14 | 120.1° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C16 | C15 | H151 | 120.0° | 120.1° |
| C15 | C16 | H161 | 119.9° | 120.0° |
| C15 | C14 | C13 | 119.1° | 120.0° |
| C14 | C15 | H151 | 119.9° | 120.0° |
| C15 | C14 | H141 | 120.4° | 120.0° |
| C16 | C17 | C12 | 120.0° | 120.0° |
| C16 | C17 | H171 | 120.0° | 120.0° |
| C17 | C16 | H161 | 119.9° | 120.0° |
| C09 | C26 | N18 | 106.9° | 110.4° |
| C09 | C26 | O27 | 128.5° | 124.8° |
| C14 | C13 | C12 | 121.4° | 120.0° |
| C14 | C13 | H131 | 119.3° | 120.1° |
| C13 | C14 | H141 | 120.5° | 120.0° |
| C17 | C12 | C13 | 119.2° | 120.0° |
| C17 | C12 | C11 | 124.8° | 120.0° |
| C12 | C17 | H171 | 120.0° | 120.0° |
| C13 | C12 | C11 | 116.0° | 120.0° |
| C12 | C13 | H131 | 119.3° | 120.0° |
| C12 | C11 | N18 | 105.1° | 110.1° |
| C12 | C11 | H111 | 112.0° | 110.2° |
| C11 | N18 | C26 | 108.3° | 109.0° |
| C11 | N18 | C19 | 125.0° | 125.5° |
| N18 | C11 | H111 | 113.7° | 110.1° |
| N18 | C26 | O27 | 124.7° | 124.8° |
| C26 | N18 | C19 | 126.6° | 125.5° |
| N18 | C19 | C20 | 125.1° | 120.0° |
| N18 | C19 | C25 | 115.3° | 120.0° |
| C20 | C19 | C25 | 119.3° | 120.0° |
| C19 | C20 | C21 | 119.7° | 120.0° |
| C19 | C20 | H201 | 120.1° | 120.0° |
| C19 | C25 | C24 | 120.4° | 120.0° |
| C19 | C25 | H251 | 119.8° | 120.0° |
| C20 | C21 | C22 | 120.2° | 120.0° |
| C21 | C20 | H201 | 120.1° | 120.0° |
| C20 | C21 | H211 | 119.9° | 120.0° |
| C25 | C24 | C22 | 120.4° | 119.9° |
| C25 | C24 | H241 | 119.8° | 120.0° |
| C24 | C25 | H251 | 119.8° | 119.9° |
| C21 | C22 | C24 | 119.8° | 120.1° |
| C21 | C22 | O23 | 121.7° | 120.0° |
| C22 | C21 | H211 | 119.9° | 120.0° |
| C24 | C22 | O23 | 118.5° | 119.9° |
| C22 | C24 | H241 | 119.8° | 120.1° |
| C22 | O23 | H231 | 109.5° | 114.1° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C29 | C03 | 179.9° | 180.0° |
| C01 | C02 | C29 | C28 | 179.8° | 180.0° |
| C01 | C02 | C03 | C04 | 179.6° | 179.8° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.3° | 0.0° |
| C01 | C02 | C29 | H291 | 0.2° | 0.1° |
| C02 | C29 | C28 | H291 | 180.0° | 179.9° |
| C02 | C29 | C28 | C05 | 0.7° | 0.1° |
| C29 | C02 | C03 | C04 | 0.2° | 0.2° |
| C02 | C29 | C28 | H281 | 179.3° | 179.7° |
| C29 | C02 | C01 | H012 | 90.1° | 90.0° |
| C29 | C02 | C01 | H011 | 149.9° | 30.0° |
| C29 | C02 | C01 | H013 | 30.0° | 150.0° |
| C29 | C02 | C03 | H031 | 179.8° | 180.0° |
| C28 | C29 | C02 | C03 | 0.3° | 0.0° |
| C29 | C28 | C05 | H281 | 180.0° | 179.7° |
| C29 | C28 | C05 | C04 | 0.5° | 0.3° |
| C29 | C28 | C05 | C06 | 177.5° | 179.7° |
| C02 | C03 | C04 | H031 | 180.0° | 179.7° |
| C02 | C03 | C04 | C05 | 0.4° | 0.5° |
| C03 | C02 | C01 | H012 | 90.0° | 90.0° |
| C03 | C02 | C01 | H011 | 29.9° | 150.0° |
| C03 | C02 | C01 | H013 | 149.9° | 30.0° |
| C02 | C03 | C04 | H041 | 179.6° | 179.9° |
| C03 | C02 | C29 | H291 | 179.7° | 179.9° |
| C28 | C05 | C04 | C03 | 0.0° | 0.5° |
| C28 | C05 | C04 | C06 | 178.0° | 180.0° |
| C28 | C05 | C06 | N07 | 9.2° | 45.0° |
| C28 | C05 | C06 | C10 | 175.9° | 135.0° |
| C28 | C05 | C04 | H041 | 180.0° | 179.9° |
| C05 | C28 | C29 | H291 | 179.3° | 179.9° |
| C03 | C04 | C05 | H041 | 180.0° | 179.4° |
| C03 | C04 | C05 | C06 | 178.0° | 179.5° |
| C04 | C05 | C06 | N07 | 168.8° | 135.0° |
| C04 | C05 | C06 | C10 | 6.1° | 45.0° |
| C04 | C05 | C28 | H281 | 179.5° | 179.9° |
| C05 | C04 | C03 | H031 | 179.6° | 179.8° |
| C05 | C06 | N07 | C10 | 175.6° | 180.0° |
| C05 | C06 | N07 | N08 | 178.2° | 179.8° |
| C05 | C06 | C10 | C09 | 179.0° | 180.0° |
| C05 | C06 | C10 | C11 | 8.3° | 0.3° |
| C06 | C05 | C28 | H281 | 2.5° | 0.1° |
| C06 | C05 | C04 | H041 | 2.0° | 0.1° |
| C05 | C06 | N07 | H071 | 1.7° | 0.0° |
| C06 | N07 | N08 | H071 | 180.0° | 179.8° |
| C06 | N07 | N08 | C09 | 1.2° | 0.3° |
| N07 | C06 | C10 | C09 | 3.1° | 0.1° |
| N07 | C06 | C10 | C11 | 175.8° | 179.7° |
| N08 | N07 | C06 | C10 | 2.7° | 0.2° |
| N07 | N08 | C09 | C10 | 0.8° | 0.2° |
| N07 | N08 | C09 | C26 | 179.8° | 179.6° |
| C06 | C10 | C09 | N08 | 2.4° | 0.1° |
| C06 | C10 | C09 | C11 | 175.3° | 179.8° |
| C06 | C10 | C09 | C26 | 178.1° | 179.8° |
| C06 | C10 | C11 | C12 | 63.9° | 60.4° |
| C06 | C10 | C11 | N18 | 175.6° | 179.7° |
| C06 | C10 | C11 | H111 | 57.4° | 61.1° |
| C10 | C06 | N07 | H071 | 177.3° | 180.0° |
| N08 | C09 | C10 | C26 | 179.4° | 179.9° |
| N08 | C09 | C10 | C11 | 177.8° | 179.9° |
| N08 | C09 | C26 | N18 | 179.2° | 179.9° |
| N08 | C09 | C26 | O27 | 0.0° | 0.1° |
| C09 | N08 | N07 | H071 | 178.8° | 179.9° |
| C09 | C10 | C11 | C12 | 108.8° | 119.3° |
| C09 | C10 | C11 | N18 | 3.0° | 0.0° |
| C10 | C09 | C26 | N18 | 1.7° | 0.0° |
| C10 | C09 | C26 | O27 | 179.1° | 180.0° |
| C09 | C10 | C11 | H111 | 129.9° | 119.1° |
| C11 | C10 | C09 | C26 | 2.8° | 0.0° |
| C10 | C11 | C12 | C17 | 112.0° | 80.0° |
| C10 | C11 | C12 | C13 | 67.3° | 100.0° |
| C10 | C11 | C12 | N18 | 114.6° | 116.9° |
| C10 | C11 | C12 | H111 | 121.5° | 121.5° |
| C10 | C11 | N18 | H111 | 126.2° | 119.2° |
| C10 | C11 | N18 | C26 | 1.8° | 0.0° |
| C10 | C11 | N18 | C19 | 174.8° | 180.0° |
| C16 | C15 | C14 | H151 | 180.0° | 179.7° |
| C15 | C16 | C17 | H161 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C16 | C17 | C12 | 0.5° | 0.5° |
| C15 | C16 | C17 | H171 | 179.4° | 180.0° |
| C16 | C15 | C14 | H141 | 179.9° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.3° |
| C15 | C14 | C13 | H141 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C15 | C14 | C13 | H131 | 180.0° | 179.7° |
| C14 | C15 | C16 | H161 | 179.8° | 180.0° |
| C16 | C17 | C12 | H171 | 180.0° | 179.5° |
| C16 | C17 | C12 | C13 | 0.7° | 0.5° |
| C16 | C17 | C12 | C11 | 179.9° | 179.4° |
| C17 | C16 | C15 | H151 | 179.8° | 180.0° |
| C09 | C26 | N18 | C11 | 0.1° | 0.0° |
| C09 | C26 | N18 | O27 | 179.2° | 180.0° |
| C09 | C26 | N18 | C19 | 176.5° | 180.0° |
| C14 | C13 | C12 | C17 | 0.4° | 0.2° |
| C14 | C13 | C12 | H131 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 179.7° | 179.7° |
| C13 | C14 | C15 | H151 | 179.9° | 179.7° |
| C17 | C12 | C13 | C11 | 179.3° | 179.9° |
| C17 | C12 | C11 | N18 | 133.5° | 36.9° |
| C17 | C12 | C13 | H131 | 179.6° | 179.9° |
| C17 | C12 | C11 | H111 | 9.6° | 158.5° |
| C12 | C17 | C16 | H161 | 179.4° | 179.7° |
| C13 | C12 | C11 | N18 | 47.3° | 143.1° |
| C13 | C12 | C17 | H171 | 179.3° | 180.0° |
| C13 | C12 | C11 | H111 | 171.2° | 21.5° |
| C12 | C13 | C14 | H141 | 180.0° | 179.9° |
| C12 | C11 | N18 | H111 | 122.9° | 121.6° |
| C12 | C11 | N18 | C26 | 109.1° | 119.2° |
| C12 | C11 | N18 | C19 | 74.2° | 60.8° |
| C11 | C12 | C13 | H131 | 0.2° | 0.0° |
| C11 | C12 | C17 | H171 | 0.1° | 0.1° |
| C11 | N18 | C26 | C19 | 176.6° | 179.9° |
| C11 | N18 | C26 | O27 | 179.1° | 180.0° |
| C11 | N18 | C19 | C20 | 31.7° | 180.0° |
| C11 | N18 | C19 | C25 | 141.7° | 0.6° |
| C26 | N18 | C19 | C20 | 152.3° | 0.0° |
| C26 | N18 | C19 | C25 | 34.3° | 179.5° |
| C26 | N18 | C11 | H111 | 128.0° | 119.1° |
| O27 | C26 | N18 | C19 | 4.3° | 0.1° |
| N18 | C19 | C20 | C25 | 173.2° | 179.4° |
| N18 | C19 | C20 | C21 | 177.0° | 180.0° |
| N18 | C19 | C25 | C24 | 177.4° | 180.0° |
| N18 | C19 | C20 | H201 | 3.0° | 0.3° |
| C19 | N18 | C11 | H111 | 48.6° | 60.8° |
| N18 | C19 | C25 | H251 | 2.6° | 0.6° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C20 | C19 | C25 | C24 | 3.6° | 0.6° |
| C19 | C20 | C21 | C22 | 2.5° | 0.3° |
| C19 | C20 | C21 | H211 | 177.5° | 179.8° |
| C20 | C19 | C25 | H251 | 176.4° | 180.0° |
| C25 | C19 | C20 | C21 | 3.9° | 0.6° |
| C19 | C25 | C24 | H251 | 180.0° | 179.4° |
| C19 | C25 | C24 | C22 | 1.9° | 0.3° |
| C25 | C19 | C20 | H201 | 176.2° | 179.7° |
| C19 | C25 | C24 | H241 | 178.1° | 179.7° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C24 | 0.7° | 0.1° |
| C20 | C21 | C22 | O23 | 179.6° | 180.0° |
| C25 | C24 | C22 | C21 | 0.4° | 0.1° |
| C25 | C24 | C22 | H241 | 180.0° | 179.9° |
| C25 | C24 | C22 | O23 | 179.9° | 180.0° |
| C21 | C22 | C24 | O23 | 179.7° | 179.9° |
| C22 | C21 | C20 | H201 | 177.6° | 180.0° |
| C21 | C22 | C24 | H241 | 179.6° | 180.0° |
| C21 | C22 | O23 | H231 | 180.0° | 90.0° |
| C24 | C22 | C21 | H211 | 179.2° | 180.0° |
| C22 | C24 | C25 | H251 | 178.1° | 179.8° |
| C24 | C22 | O23 | H231 | 0.3° | 90.0° |
| O23 | C22 | C21 | H211 | 0.5° | 0.1° |
| O23 | C22 | C24 | H241 | 0.1° | 0.1° |
| H131 | C13 | C14 | H141 | 0.0° | 0.4° |
| H151 | C15 | C14 | H141 | 0.1° | 0.3° |
| H151 | C15 | C16 | H161 | 0.2° | 0.2° |
| H171 | C17 | C16 | H161 | 0.6° | 0.2° |
| H201 | C20 | C21 | H211 | 2.5° | 0.1° |
| H241 | C24 | C25 | H251 | 1.9° | 0.3° |
| H281 | C28 | C29 | H291 | 0.7° | 0.4° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 0.4° | 0.4° |






