A1BNL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| CL25 | C24 | sing | 1.74Å | 1.71Å | |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C29 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C21 | sing | 1.48Å | 1.52Å | |
| O22 | C21 | doub | 1.22Å | 1.21Å | |
| C21 | N20 | sing | 1.35Å | 1.39Å | |
| N20 | C19 | sing | 1.40Å | 1.45Å | |
| C30 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C31 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C04 | sing | 1.48Å | 1.50Å | |
| N03 | C04 | doub | 1.32Å | 1.36Å | Aromatic |
| N03 | N02 | sing | 1.40Å | 1.37Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.43Å | Aromatic |
| N02 | C01 | sing | 1.46Å | 1.46Å | |
| N02 | C06 | sing | 1.36Å | 1.41Å | Aromatic |
| C05 | C06 | doub | 1.36Å | 1.39Å | Aromatic |
| C06 | N07 | sing | 1.39Å | 1.41Å | |
| O09 | C08 | doub | 1.22Å | 1.21Å | |
| C08 | N07 | sing | 1.35Å | 1.39Å | |
| C08 | C10 | sing | 1.48Å | 1.51Å | |
| C15 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C26 | C24 | 119.4° | 120.1° |
| C26 | C27 | C28 | 118.6° | 120.3° |
| C27 | C26 | H261 | 120.3° | 120.0° |
| C26 | C27 | H271 | 120.7° | 119.9° |
| C26 | C24 | CL25 | 116.5° | 120.1° |
| C26 | C24 | C23 | 123.7° | 119.8° |
| C24 | C26 | H261 | 120.3° | 119.9° |
| CL25 | C24 | C23 | 119.8° | 120.1° |
| C27 | C28 | C29 | 121.1° | 120.2° |
| C28 | C27 | H271 | 120.7° | 119.8° |
| C27 | C28 | H281 | 119.4° | 119.9° |
| C24 | C23 | C29 | 115.1° | 119.6° |
| C24 | C23 | C21 | 122.6° | 120.2° |
| C28 | C29 | C23 | 122.1° | 119.9° |
| C29 | C28 | H281 | 119.4° | 119.9° |
| C28 | C29 | H291 | 119.0° | 120.1° |
| C29 | C23 | C21 | 122.3° | 120.2° |
| C23 | C29 | H291 | 118.9° | 120.0° |
| C23 | C21 | O22 | 117.5° | 120.0° |
| C23 | C21 | N20 | 122.7° | 120.0° |
| O22 | C21 | N20 | 119.8° | 120.0° |
| C21 | N20 | C19 | 128.7° | 120.0° |
| C21 | N20 | H201 | 115.6° | 120.0° |
| N20 | C19 | C30 | 124.5° | 120.0° |
| N20 | C19 | C18 | 121.5° | 119.9° |
| C19 | N20 | H201 | 115.6° | 120.0° |
| C19 | C30 | C31 | 122.3° | 120.0° |
| C30 | C19 | C18 | 114.0° | 120.1° |
| C19 | C30 | H301 | 118.8° | 120.0° |
| C30 | C31 | C16 | 123.9° | 120.0° |
| C31 | C30 | H301 | 118.8° | 120.0° |
| C30 | C31 | H311 | 118.1° | 120.0° |
| C19 | C18 | C17 | 122.7° | 120.1° |
| C19 | C18 | H181 | 118.7° | 120.0° |
| C31 | C16 | C17 | 112.3° | 119.8° |
| C31 | C16 | C04 | 125.0° | 120.0° |
| C16 | C31 | H311 | 118.0° | 120.0° |
| C18 | C17 | C16 | 124.8° | 120.0° |
| C18 | C17 | H171 | 117.6° | 120.0° |
| C17 | C18 | H181 | 118.6° | 119.9° |
| C17 | C16 | C04 | 122.7° | 120.1° |
| C16 | C17 | H171 | 117.6° | 120.0° |
| C16 | C04 | N03 | 124.0° | 125.9° |
| C16 | C04 | C05 | 128.4° | 126.0° |
| C04 | N03 | N02 | 107.5° | 108.3° |
| N03 | C04 | C05 | 107.6° | 108.2° |
| N03 | N02 | C01 | 124.8° | 126.0° |
| N03 | N02 | C06 | 111.6° | 108.0° |
| C04 | C05 | C06 | 109.0° | 107.8° |
| C04 | C05 | H051 | 125.5° | 126.1° |
| C01 | N02 | C06 | 123.7° | 126.0° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C06 | C05 | 104.3° | 107.7° |
| N02 | C06 | N07 | 122.7° | 126.2° |
| C05 | C06 | N07 | 132.9° | 126.1° |
| C06 | C05 | H051 | 125.5° | 126.1° |
| C06 | N07 | C08 | 121.8° | 120.0° |
| C06 | N07 | H071 | 119.1° | 120.0° |
| O09 | C08 | N07 | 118.2° | 120.0° |
| O09 | C08 | C10 | 119.3° | 120.0° |
| N07 | C08 | C10 | 122.5° | 120.0° |
| C08 | N07 | H071 | 119.1° | 120.0° |
| C08 | C10 | C15 | 122.0° | 120.1° |
| C08 | C10 | C11 | 119.9° | 120.1° |
| C10 | C15 | C14 | 121.1° | 119.8° |
| C15 | C10 | C11 | 118.1° | 119.7° |
| C10 | C15 | H151 | 119.5° | 120.1° |
| C15 | C14 | C13 | 120.5° | 120.2° |
| C15 | C14 | H141 | 119.7° | 119.9° |
| C14 | C15 | H151 | 119.5° | 120.1° |
| C10 | C11 | C12 | 120.7° | 119.8° |
| C10 | C11 | H111 | 119.7° | 120.1° |
| C14 | C13 | C12 | 118.9° | 120.2° |
| C14 | C13 | H131 | 120.5° | 119.8° |
| C13 | C14 | H141 | 119.7° | 119.9° |
| C11 | C12 | C13 | 120.7° | 120.2° |
| C12 | C11 | H111 | 119.7° | 120.1° |
| C11 | C12 | H121 | 119.6° | 119.9° |
| C13 | C12 | H121 | 119.6° | 119.9° |
| C12 | C13 | H131 | 120.6° | 119.9° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C26 | C24 | H261 | 180.0° | 180.0° |
| C27 | C26 | C24 | CL25 | 179.8° | 179.9° |
| C26 | C27 | C28 | H271 | 180.0° | 180.0° |
| C27 | C26 | C24 | C23 | 0.1° | 0.0° |
| C26 | C27 | C28 | C29 | 0.1° | 0.0° |
| C26 | C27 | C28 | H281 | 179.9° | 180.0° |
| C26 | C24 | CL25 | C23 | 179.7° | 179.9° |
| C24 | C26 | C27 | C28 | 0.0° | 0.0° |
| C26 | C24 | C23 | C29 | 0.1° | 0.0° |
| C26 | C24 | C23 | C21 | 179.7° | 179.7° |
| C24 | C26 | C27 | H271 | 180.0° | 180.0° |
| CL25 | C24 | C23 | C29 | 179.9° | 179.9° |
| CL25 | C24 | C23 | C21 | 0.0° | 0.3° |
| CL25 | C24 | C26 | H261 | 0.2° | 0.1° |
| C27 | C28 | C29 | H281 | 180.0° | 180.0° |
| C27 | C28 | C29 | C23 | 0.0° | 0.0° |
| C28 | C27 | C26 | H261 | 180.0° | 180.0° |
| C27 | C28 | C29 | H291 | 180.0° | 179.7° |
| C24 | C23 | C29 | C28 | 0.1° | 0.0° |
| C24 | C23 | C29 | C21 | 179.8° | 179.7° |
| C24 | C23 | C21 | O22 | 60.2° | 0.2° |
| C24 | C23 | C21 | N20 | 120.6° | 179.7° |
| C23 | C24 | C26 | H261 | 179.9° | 180.0° |
| C24 | C23 | C29 | H291 | 179.9° | 179.7° |
| C28 | C29 | C23 | H291 | 180.0° | 179.7° |
| C28 | C29 | C23 | C21 | 179.8° | 179.8° |
| C29 | C28 | C27 | H271 | 179.9° | 179.9° |
| C29 | C23 | C21 | O22 | 119.7° | 180.0° |
| C29 | C23 | C21 | N20 | 59.6° | 0.0° |
| C23 | C29 | C28 | H281 | 180.0° | 180.0° |
| C23 | C21 | O22 | N20 | 179.3° | 180.0° |
| C23 | C21 | N20 | C19 | 179.3° | 174.7° |
| C21 | C23 | C29 | H291 | 0.3° | 0.0° |
| C23 | C21 | N20 | H201 | 0.8° | 5.3° |
| O22 | C21 | N20 | C19 | 0.0° | 5.3° |
| O22 | C21 | N20 | H201 | 180.0° | 174.7° |
| C21 | N20 | C19 | H201 | 180.0° | 180.0° |
| C21 | N20 | C19 | C30 | 6.6° | 146.6° |
| C21 | N20 | C19 | C18 | 174.6° | 33.4° |
| N20 | C19 | C30 | C18 | 178.9° | 180.0° |
| N20 | C19 | C30 | C31 | 179.4° | 179.7° |
| N20 | C19 | C18 | C17 | 179.5° | 180.0° |
| N20 | C19 | C18 | H181 | 0.5° | 0.1° |
| N20 | C19 | C30 | H301 | 0.5° | 0.1° |
| C19 | C30 | C31 | H301 | 180.0° | 179.8° |
| C19 | C30 | C31 | C16 | 0.0° | 0.6° |
| C30 | C19 | C18 | C17 | 0.5° | 0.0° |
| C30 | C19 | C18 | H181 | 179.5° | 180.0° |
| C19 | C30 | C31 | H311 | 180.0° | 180.0° |
| C30 | C19 | N20 | H201 | 173.5° | 33.4° |
| C31 | C30 | C19 | C18 | 0.5° | 0.3° |
| C30 | C31 | C16 | H311 | 180.0° | 179.4° |
| C30 | C31 | C16 | C17 | 0.5° | 0.6° |
| C30 | C31 | C16 | C04 | 179.8° | 179.7° |
| C19 | C18 | C17 | H181 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C19 | C18 | C17 | H171 | 180.0° | 179.9° |
| C18 | C19 | C30 | H301 | 179.5° | 179.9° |
| C18 | C19 | N20 | H201 | 5.4° | 146.6° |
| C31 | C16 | C17 | C18 | 0.5° | 0.3° |
| C31 | C16 | C17 | C04 | 179.3° | 179.7° |
| C31 | C16 | C04 | N03 | 9.1° | 180.0° |
| C31 | C16 | C04 | C05 | 171.8° | 0.3° |
| C31 | C16 | C17 | H171 | 179.5° | 179.8° |
| C16 | C31 | C30 | H301 | 180.0° | 179.6° |
| C18 | C17 | C16 | H171 | 180.0° | 179.9° |
| C18 | C17 | C16 | C04 | 179.8° | 180.0° |
| C17 | C16 | C04 | N03 | 170.1° | 0.4° |
| C17 | C16 | C04 | C05 | 9.0° | 179.9° |
| C16 | C17 | C18 | H181 | 179.9° | 179.9° |
| C17 | C16 | C31 | H311 | 179.5° | 179.9° |
| C16 | C04 | N03 | C05 | 179.2° | 179.8° |
| C16 | C04 | N03 | N02 | 179.8° | 179.9° |
| C16 | C04 | C05 | C06 | 179.5° | 179.9° |
| C16 | C04 | C05 | H051 | 0.5° | 0.0° |
| C04 | C16 | C17 | H171 | 0.2° | 0.1° |
| C04 | C16 | C31 | H311 | 0.3° | 0.3° |
| C04 | N03 | N02 | C01 | 179.9° | 179.8° |
| C04 | N03 | N02 | C06 | 0.7° | 0.3° |
| N03 | C04 | C05 | C06 | 0.3° | 0.2° |
| N03 | C04 | C05 | H051 | 179.7° | 179.7° |
| N02 | N03 | C04 | C05 | 0.6° | 0.3° |
| N03 | N02 | C01 | C06 | 179.4° | 179.8° |
| N03 | N02 | C06 | C05 | 0.5° | 0.2° |
| N03 | N02 | C06 | N07 | 180.0° | 179.8° |
| N03 | N02 | C01 | H013 | 0.0° | 90.2° |
| N03 | N02 | C01 | H011 | 120.0° | 29.8° |
| N03 | N02 | C01 | H012 | 120.0° | 149.8° |
| C04 | C05 | C06 | N02 | 0.1° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | N07 | 179.5° | 180.0° |
| C01 | N02 | C06 | C05 | 180.0° | 180.0° |
| C01 | N02 | C06 | N07 | 0.6° | 0.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| N02 | C06 | C05 | N07 | 179.4° | 180.0° |
| N02 | C06 | N07 | C08 | 101.4° | 180.0° |
| C06 | N02 | C01 | H013 | 179.4° | 90.0° |
| C06 | N02 | C01 | H011 | 59.4° | 150.0° |
| C06 | N02 | C01 | H012 | 60.6° | 30.0° |
| N02 | C06 | C05 | H051 | 179.9° | 179.9° |
| N02 | C06 | N07 | H071 | 78.5° | 0.0° |
| C05 | C06 | N07 | C08 | 77.9° | 0.0° |
| C05 | C06 | N07 | H071 | 102.2° | 180.0° |
| C06 | N07 | C08 | O09 | 0.2° | 0.0° |
| C06 | N07 | C08 | H071 | 180.0° | 180.0° |
| C06 | N07 | C08 | C10 | 179.7° | 180.0° |
| N07 | C06 | C05 | H051 | 0.5° | 0.1° |
| O09 | C08 | N07 | C10 | 179.9° | 180.0° |
| O09 | C08 | C10 | C15 | 27.1° | 179.8° |
| O09 | C08 | C10 | C11 | 153.2° | 0.0° |
| O09 | C08 | N07 | H071 | 179.9° | 180.0° |
| N07 | C08 | C10 | C15 | 152.8° | 0.3° |
| N07 | C08 | C10 | C11 | 26.9° | 179.9° |
| C08 | C10 | C15 | C11 | 179.7° | 179.8° |
| C08 | C10 | C15 | C14 | 179.9° | 179.7° |
| C08 | C10 | C11 | C12 | 179.8° | 180.0° |
| C08 | C10 | C11 | H111 | 0.2° | 0.0° |
| C08 | C10 | C15 | H151 | 0.1° | 0.1° |
| C10 | C08 | N07 | H071 | 0.3° | 0.0° |
| C10 | C15 | C14 | H151 | 180.0° | 179.8° |
| C10 | C15 | C14 | C13 | 0.2° | 0.6° |
| C15 | C10 | C11 | C12 | 0.0° | 0.2° |
| C15 | C10 | C11 | H111 | 180.0° | 179.8° |
| C10 | C15 | C14 | H141 | 179.8° | 179.7° |
| C14 | C15 | C10 | C11 | 0.2° | 0.5° |
| C15 | C14 | C13 | H141 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.1° | 0.3° |
| C15 | C14 | C13 | H131 | 179.9° | 179.7° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H121 | 180.0° | 180.0° |
| C11 | C10 | C15 | H151 | 179.8° | 179.7° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | H121 | 180.0° | 180.0° |
| C13 | C14 | C15 | H151 | 179.7° | 179.7° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | H131 | 180.0° | 179.9° |
| C13 | C12 | C11 | H111 | 180.0° | 180.0° |
| C12 | C13 | C14 | H141 | 179.9° | 180.0° |
| H013 | C01 | H011 | H012 | 120.0° | 119.9° |
| H111 | C11 | C12 | H121 | 0.0° | 0.0° |
| H121 | C12 | C13 | H131 | 0.0° | 0.0° |
| H131 | C13 | C14 | H141 | 0.1° | 0.0° |
| H141 | C14 | C15 | H151 | 0.2° | 0.0° |
| H171 | C17 | C18 | H181 | 0.0° | 0.0° |
| H261 | C26 | C27 | H271 | 0.0° | 0.0° |
| H271 | C27 | C28 | H281 | 0.1° | 0.1° |
| H281 | C28 | C29 | H291 | 0.0° | 0.3° |
| H301 | C30 | C31 | H311 | 0.1° | 0.2° |
