77C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N28 | C23 | sing | 1.38Å | 1.39Å | |
| N24 | C23 | doub | 1.33Å | 1.35Å | Aromatic |
| N24 | C25 | sing | 1.33Å | 1.34Å | Aromatic |
| N27 | C25 | sing | 1.38Å | 1.38Å | |
| C23 | C22 | sing | 1.41Å | 1.39Å | Aromatic |
| C25 | N26 | doub | 1.33Å | 1.34Å | Aromatic |
| C22 | C29 | sing | 1.43Å | 1.43Å | |
| C22 | C21 | doub | 1.41Å | 1.40Å | Aromatic |
| N26 | C21 | sing | 1.33Å | 1.35Å | Aromatic |
| C29 | N30 | trip | 1.14Å | 1.16Å | |
| C21 | N14 | sing | 1.38Å | 1.40Å | |
| N17 | C18 | doub | 1.32Å | 1.35Å | Aromatic |
| N17 | C16 | sing | 1.32Å | 1.35Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| N14 | C13 | sing | 1.46Å | 1.46Å | |
| C15 | C13 | sing | 1.53Å | 1.51Å | |
| C15 | C33 | sing | 1.53Å | 1.51Å | |
| C15 | C34 | sing | 1.53Å | 1.51Å | |
| C16 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C08 | sing | 1.51Å | 1.54Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N09 | sing | 1.40Å | 1.42Å | |
| C33 | C34 | sing | 1.53Å | 1.50Å | |
| C08 | N09 | sing | 1.36Å | 1.39Å | |
| C08 | N07 | doub | 1.30Å | 1.30Å | |
| N09 | C10 | sing | 1.35Å | 1.41Å | |
| N07 | C04 | sing | 1.36Å | 1.40Å | |
| C10 | O11 | doub | 1.22Å | 1.23Å | |
| C10 | C05 | sing | 1.47Å | 1.49Å | |
| C04 | C05 | doub | 1.41Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
| F32 | C03 | sing | 1.35Å | 1.34Å | |
| C05 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | CL3 | sing | 1.74Å | 1.73Å | |
| C02 | C01 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N27 | H272 | sing | 0.97Å | 1.00Å | |
| N27 | H271 | sing | 0.97Å | 1.00Å | |
| N28 | H281 | sing | 0.97Å | 1.00Å | |
| N28 | H282 | sing | 0.97Å | 1.00Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N28 | C23 | N24 | 117.2° | 120.6° |
| N28 | C23 | C22 | 121.5° | 120.5° |
| C23 | N28 | H281 | 109.5° | 120.0° |
| C23 | N28 | H282 | 109.5° | 120.0° |
| C23 | N24 | C25 | 118.3° | 121.0° |
| N24 | C23 | C22 | 121.4° | 118.9° |
| N24 | C25 | N27 | 118.6° | 118.9° |
| N24 | C25 | N26 | 123.4° | 122.2° |
| N27 | C25 | N26 | 118.0° | 118.9° |
| C25 | N27 | H272 | 109.5° | 120.0° |
| C25 | N27 | H271 | 109.5° | 120.0° |
| C23 | C22 | C29 | 120.5° | 121.0° |
| C23 | C22 | C21 | 117.5° | 118.1° |
| C25 | N26 | C21 | 119.1° | 121.0° |
| C29 | C22 | C21 | 122.0° | 121.0° |
| C22 | C29 | N30 | 179.8° | 179.9° |
| C22 | C21 | N26 | 120.3° | 118.9° |
| C22 | C21 | N14 | 120.6° | 120.6° |
| N26 | C21 | N14 | 119.1° | 120.5° |
| C21 | N14 | C13 | 122.9° | 120.0° |
| C21 | N14 | H141 | 106.1° | 120.0° |
| C18 | N17 | C16 | 116.4° | 121.8° |
| N17 | C18 | C19 | 124.3° | 120.9° |
| N17 | C18 | H181 | 117.8° | 119.5° |
| N17 | C16 | C12 | 124.0° | 120.7° |
| N17 | C16 | H161 | 118.0° | 119.6° |
| C18 | C19 | C20 | 118.0° | 119.3° |
| C19 | C18 | H181 | 117.9° | 119.6° |
| C18 | C19 | H191 | 121.0° | 120.4° |
| N14 | C13 | C15 | 111.3° | 109.4° |
| N14 | C13 | C08 | 108.6° | 109.5° |
| N14 | C13 | H131 | 107.2° | 109.5° |
| C13 | N14 | H141 | 106.0° | 120.0° |
| C13 | C15 | C33 | 119.8° | 117.5° |
| C13 | C15 | C34 | 121.7° | 117.5° |
| C15 | C13 | C08 | 116.4° | 109.4° |
| C15 | C13 | H131 | 106.6° | 109.5° |
| C13 | C15 | H151 | 114.9° | 115.6° |
| C33 | C15 | C34 | 59.5° | 60.0° |
| C15 | C33 | C34 | 60.4° | 60.0° |
| C33 | C15 | H151 | 114.9° | 117.4° |
| C15 | C33 | H331 | 119.9° | 117.6° |
| C15 | C33 | H332 | 119.9° | 117.5° |
| C15 | C34 | C33 | 60.1° | 60.0° |
| C34 | C15 | H151 | 114.8° | 117.5° |
| C15 | C34 | H342 | 120.0° | 117.5° |
| C15 | C34 | H341 | 120.0° | 117.5° |
| C16 | C12 | C20 | 117.9° | 119.0° |
| C16 | C12 | N09 | 120.8° | 120.5° |
| C12 | C16 | H161 | 118.0° | 119.7° |
| C13 | C08 | N09 | 124.7° | 118.3° |
| C13 | C08 | N07 | 113.5° | 118.4° |
| C08 | C13 | H131 | 106.2° | 109.5° |
| C19 | C20 | C12 | 119.5° | 118.4° |
| C19 | C20 | H201 | 120.2° | 120.9° |
| C20 | C19 | H191 | 121.0° | 120.4° |
| C20 | C12 | N09 | 121.3° | 120.5° |
| C12 | C20 | H201 | 120.2° | 120.8° |
| C12 | N09 | C08 | 123.3° | 119.7° |
| C12 | N09 | C10 | 114.7° | 119.7° |
| C34 | C33 | H331 | 119.9° | 117.5° |
| C34 | C33 | H332 | 119.9° | 117.5° |
| C33 | C34 | H342 | 120.0° | 117.5° |
| C33 | C34 | H341 | 120.0° | 117.5° |
| N09 | C08 | N07 | 121.8° | 123.3° |
| C08 | N09 | C10 | 122.0° | 120.6° |
| C08 | N07 | C04 | 120.6° | 121.6° |
| N09 | C10 | O11 | 122.8° | 121.2° |
| N09 | C10 | C05 | 116.5° | 117.4° |
| N07 | C04 | C05 | 123.1° | 119.0° |
| N07 | C04 | C03 | 117.5° | 121.7° |
| O11 | C10 | C05 | 120.7° | 121.3° |
| C10 | C05 | C04 | 116.1° | 118.0° |
| C10 | C05 | C06 | 125.2° | 122.0° |
| C05 | C04 | C03 | 119.5° | 119.3° |
| C04 | C05 | C06 | 118.7° | 120.0° |
| C04 | C03 | F32 | 119.4° | 120.2° |
| C04 | C03 | C02 | 122.0° | 119.7° |
| F32 | C03 | C02 | 118.6° | 120.2° |
| C05 | C06 | C01 | 120.5° | 119.6° |
| C05 | C06 | CL3 | 124.9° | 120.2° |
| C03 | C02 | C01 | 118.9° | 120.8° |
| C03 | C02 | H021 | 120.5° | 119.6° |
| C01 | C06 | CL3 | 114.6° | 120.2° |
| C06 | C01 | C02 | 120.4° | 120.6° |
| C06 | C01 | H011 | 119.8° | 119.7° |
| C02 | C01 | H011 | 119.8° | 119.7° |
| C01 | C02 | H021 | 120.6° | 119.6° |
| H272 | N27 | H271 | 109.4° | 120.0° |
| H281 | N28 | H282 | 109.5° | 120.0° |
| H331 | C33 | H332 | 109.4° | 115.6° |
| H342 | C34 | H341 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N28 | C23 | N24 | C22 | 179.9° | 179.9° |
| N28 | C23 | N24 | C25 | 180.0° | 180.0° |
| N28 | C23 | C22 | C29 | 0.1° | 0.0° |
| N28 | C23 | C22 | C21 | 180.0° | 180.0° |
| C23 | N28 | H281 | H282 | 120.0° | 180.0° |
| C23 | N24 | C25 | N27 | 179.9° | 180.0° |
| C23 | N24 | C25 | N26 | 0.0° | 0.3° |
| N24 | C23 | C22 | C29 | 180.0° | 179.9° |
| N24 | C23 | C22 | C21 | 0.1° | 0.0° |
| N24 | C23 | N28 | H281 | 0.0° | 180.0° |
| N24 | C23 | N28 | H282 | 120.0° | 0.0° |
| N24 | C25 | N27 | N26 | 180.0° | 179.7° |
| C25 | N24 | C23 | C22 | 0.1° | 0.0° |
| N24 | C25 | N26 | C21 | 0.0° | 0.6° |
| N24 | C25 | N27 | H272 | 0.0° | 0.1° |
| N24 | C25 | N27 | H271 | 120.0° | 179.9° |
| N27 | C25 | N26 | C21 | 180.0° | 179.7° |
| C25 | N27 | H272 | H271 | 120.0° | 179.9° |
| C23 | C22 | C29 | C21 | 179.9° | 180.0° |
| C23 | C22 | C21 | N26 | 0.1° | 0.3° |
| C23 | C22 | C29 | N30 | 6.8° | 63.4° |
| C23 | C22 | C21 | N14 | 179.9° | 180.0° |
| C22 | C23 | N28 | H281 | 180.0° | 0.0° |
| C22 | C23 | N28 | H282 | 59.9° | 180.0° |
| C25 | N26 | C21 | C22 | 0.0° | 0.6° |
| C25 | N26 | C21 | N14 | 179.9° | 179.7° |
| N26 | C25 | N27 | H272 | 179.9° | 179.7° |
| N26 | C25 | N27 | H271 | 59.9° | 0.2° |
| C29 | C22 | C21 | N26 | 180.0° | 179.6° |
| C29 | C22 | C21 | N14 | 0.0° | 0.0° |
| C22 | C21 | N26 | N14 | 179.9° | 179.7° |
| C21 | C22 | C29 | N30 | 173.3° | 116.6° |
| C22 | C21 | N14 | C13 | 178.0° | 180.0° |
| C22 | C21 | N14 | H141 | 60.2° | 0.0° |
| N26 | C21 | N14 | C13 | 2.1° | 0.3° |
| N26 | C21 | N14 | H141 | 119.7° | 179.7° |
| C21 | N14 | C13 | H141 | 121.9° | 179.9° |
| C21 | N14 | C13 | C15 | 149.9° | 85.0° |
| C21 | N14 | C13 | C08 | 80.6° | 155.0° |
| C21 | N14 | C13 | H131 | 33.8° | 35.0° |
| N17 | C18 | C19 | H181 | 180.0° | 179.7° |
| C18 | N17 | C16 | C12 | 0.1° | 0.0° |
| N17 | C18 | C19 | C20 | 0.1° | 0.6° |
| C18 | N17 | C16 | H161 | 179.9° | 180.0° |
| N17 | C18 | C19 | H191 | 179.9° | 180.0° |
| C16 | N17 | C18 | C19 | 0.1° | 0.3° |
| N17 | C16 | C12 | H161 | 180.0° | 179.9° |
| N17 | C16 | C12 | C20 | 0.1° | 0.0° |
| N17 | C16 | C12 | N09 | 179.9° | 180.0° |
| C16 | N17 | C18 | H181 | 179.9° | 180.0° |
| C18 | C19 | C20 | H191 | 180.0° | 179.4° |
| C18 | C19 | C20 | C12 | 0.1° | 0.6° |
| C18 | C19 | C20 | H201 | 180.0° | 179.8° |
| N14 | C13 | C15 | C08 | 125.2° | 120.0° |
| N14 | C13 | C15 | H131 | 116.6° | 120.0° |
| N14 | C13 | C15 | C33 | 69.2° | 65.5° |
| N14 | C13 | C15 | C34 | 139.7° | 3.1° |
| N14 | C13 | C08 | H131 | 115.0° | 120.1° |
| N14 | C13 | C08 | N09 | 147.9° | 144.7° |
| N14 | C13 | C08 | N07 | 32.6° | 35.3° |
| N14 | C13 | C15 | H151 | 74.0° | 148.8° |
| C13 | C15 | C33 | C34 | 111.5° | 107.5° |
| C13 | C15 | C33 | H151 | 143.3° | 145.0° |
| C13 | C15 | C34 | H151 | 146.3° | 145.1° |
| C15 | C13 | C08 | H131 | 118.5° | 120.0° |
| C15 | C13 | C08 | N09 | 85.6° | 95.4° |
| C15 | C13 | C08 | N07 | 93.9° | 84.7° |
| C15 | C13 | N14 | H141 | 28.1° | 95.0° |
| C13 | C15 | C33 | H331 | 138.9° | 145.0° |
| C13 | C15 | C33 | H332 | 1.9° | 0.1° |
| C13 | C15 | C34 | H342 | 1.2° | 0.0° |
| C13 | C15 | C34 | H341 | 142.2° | 145.1° |
| C33 | C15 | C34 | H151 | 105.4° | 107.4° |
| C33 | C15 | C13 | C08 | 56.0° | 174.5° |
| C15 | C33 | C34 | H331 | 109.6° | 107.6° |
| C15 | C33 | C34 | H332 | 109.6° | 107.5° |
| C33 | C15 | C13 | H131 | 174.2° | 54.5° |
| C15 | C33 | H331 | H332 | 144.5° | 145.7° |
| C33 | C15 | C34 | H342 | 109.5° | 107.5° |
| C33 | C15 | C34 | H341 | 109.5° | 107.5° |
| C34 | C15 | C13 | C08 | 14.6° | 116.9° |
| C34 | C15 | C13 | H131 | 103.7° | 123.1° |
| C15 | C34 | H342 | H341 | 144.7° | 145.7° |
| C16 | C12 | C20 | C19 | 0.1° | 0.3° |
| C16 | C12 | C20 | N09 | 180.0° | 180.0° |
| C16 | C12 | N09 | C08 | 86.4° | 90.4° |
| C16 | C12 | N09 | C10 | 93.3° | 89.6° |
| C16 | C12 | C20 | H201 | 180.0° | 180.0° |
| C13 | C08 | N09 | C12 | 0.6° | 0.0° |
| C13 | C08 | N09 | N07 | 179.5° | 179.9° |
| C13 | C08 | N09 | C10 | 179.8° | 180.0° |
| C13 | C08 | N07 | C04 | 179.7° | 179.7° |
| C08 | C13 | C15 | H151 | 160.8° | 28.8° |
| C08 | C13 | N14 | H141 | 157.5° | 24.9° |
| C19 | C20 | C12 | H201 | 180.0° | 179.6° |
| C19 | C20 | C12 | N09 | 179.9° | 179.7° |
| C20 | C19 | C18 | H181 | 179.9° | 179.7° |
| C20 | C12 | N09 | C08 | 93.6° | 89.6° |
| C20 | C12 | N09 | C10 | 86.7° | 90.4° |
| C20 | C12 | C16 | H161 | 180.0° | 180.0° |
| C12 | C20 | C19 | H191 | 179.9° | 180.0° |
| C12 | N09 | C08 | C10 | 179.6° | 180.0° |
| C12 | N09 | C08 | N07 | 179.9° | 180.0° |
| C12 | N09 | C10 | O11 | 0.2° | 0.0° |
| C12 | N09 | C10 | C05 | 179.9° | 179.8° |
| N09 | C12 | C20 | H201 | 0.0° | 0.1° |
| N09 | C12 | C16 | H161 | 0.1° | 0.0° |
| C34 | C33 | H331 | H332 | 144.5° | 145.6° |
| C33 | C34 | H342 | H341 | 144.7° | 145.7° |
| N09 | C08 | N07 | C04 | 0.2° | 0.3° |
| C08 | N09 | C10 | O11 | 179.9° | 180.0° |
| C08 | N09 | C10 | C05 | 0.2° | 0.2° |
| N09 | C08 | C13 | H131 | 32.9° | 24.6° |
| N07 | C08 | N09 | C10 | 0.3° | 0.0° |
| C08 | N07 | C04 | C05 | 0.0° | 0.3° |
| C08 | N07 | C04 | C03 | 179.9° | 179.7° |
| N07 | C08 | C13 | H131 | 147.6° | 155.3° |
| N09 | C10 | O11 | C05 | 179.9° | 179.8° |
| N09 | C10 | C05 | C04 | 0.1° | 0.2° |
| N09 | C10 | C05 | C06 | 180.0° | 179.7° |
| N07 | C04 | C05 | C10 | 0.0° | 0.0° |
| N07 | C04 | C05 | C03 | 179.9° | 180.0° |
| N07 | C04 | C03 | F32 | 0.1° | 0.0° |
| N07 | C04 | C05 | C06 | 179.9° | 180.0° |
| N07 | C04 | C03 | C02 | 180.0° | 180.0° |
| O11 | C10 | C05 | C04 | 180.0° | 180.0° |
| O11 | C10 | C05 | C06 | 0.1° | 0.1° |
| C10 | C05 | C04 | C06 | 179.9° | 179.9° |
| C10 | C05 | C04 | C03 | 179.9° | 179.9° |
| C10 | C05 | C06 | C01 | 180.0° | 180.0° |
| C10 | C05 | C06 | CL3 | 0.3° | 0.0° |
| C05 | C04 | C03 | F32 | 179.9° | 180.0° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C04 | C05 | C06 | C01 | 0.1° | 0.0° |
| C04 | C05 | C06 | CL3 | 179.8° | 180.0° |
| C04 | C03 | F32 | C02 | 179.8° | 180.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C04 | C03 | C02 | C01 | 0.1° | 0.0° |
| C04 | C03 | C02 | H021 | 179.8° | 180.0° |
| F32 | C03 | C02 | C01 | 180.0° | 180.0° |
| F32 | C03 | C02 | H021 | 0.0° | 0.0° |
| C05 | C06 | C01 | CL3 | 179.7° | 180.0° |
| C05 | C06 | C01 | C02 | 0.1° | 0.1° |
| C05 | C06 | C01 | H011 | 179.9° | 180.0° |
| C03 | C02 | C01 | C06 | 0.0° | 0.0° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C03 | C02 | C01 | H011 | 180.0° | 179.9° |
| C06 | C01 | C02 | H011 | 180.0° | 179.9° |
| C06 | C01 | C02 | H021 | 180.0° | 180.0° |
| CL3 | C06 | C01 | C02 | 179.9° | 180.0° |
| CL3 | C06 | C01 | H011 | 0.2° | 0.1° |
| H131 | C13 | C15 | H151 | 42.5° | 91.2° |
| H131 | C13 | N14 | H141 | 88.1° | 145.0° |
| H151 | C15 | C33 | H331 | 4.3° | 0.0° |
| H151 | C15 | C33 | H332 | 145.1° | 145.1° |
| H151 | C15 | C34 | H342 | 145.1° | 145.0° |
| H151 | C15 | C34 | H341 | 4.1° | 0.0° |
| H201 | C20 | C19 | H191 | 0.0° | 0.3° |
| H011 | C01 | C02 | H021 | 0.1° | 0.1° |
| H181 | C18 | C19 | H191 | 0.1° | 0.3° |
| H331 | C33 | C34 | H342 | 140.9° | 145.0° |
| H331 | C33 | C34 | H341 | 0.1° | 0.0° |
| H332 | C33 | C34 | H342 | 0.1° | 0.0° |
| H332 | C33 | C34 | H341 | 140.9° | 145.0° |
