1BT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | N19 | doub | 1.30Å | 1.36Å | Aromatic |
| C18 | N17 | sing | 1.36Å | 1.36Å | Aromatic |
| N19 | C20 | sing | 1.35Å | 1.35Å | Aromatic |
| C31 | C30 | doub | 1.37Å | 1.40Å | Aromatic |
| C31 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| N17 | C16 | sing | 1.37Å | 1.34Å | Aromatic |
| N22 | C23 | sing | 1.40Å | 1.44Å | |
| N22 | C21 | sing | 1.38Å | 1.45Å | |
| C20 | C21 | doub | 1.41Å | 1.41Å | Aromatic |
| C20 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | N32 | sing | 1.33Å | 1.35Å | Aromatic |
| C16 | N15 | doub | 1.33Å | 1.36Å | Aromatic |
| C29 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| C29 | S28 | sing | 1.76Å | 1.64Å | Aromatic |
| N32 | C14 | doub | 1.33Å | 1.35Å | Aromatic |
| C24 | C25 | sing | 1.41Å | 1.41Å | Aromatic |
| N15 | C14 | sing | 1.32Å | 1.34Å | Aromatic |
| C25 | N26 | sing | 1.35Å | 1.42Å | Aromatic |
| S28 | C27 | sing | 1.71Å | 1.68Å | Aromatic |
| C14 | N13 | sing | 1.39Å | 1.46Å | |
| N26 | C27 | doub | 1.28Å | 1.41Å | Aromatic |
| N13 | C12 | sing | 1.39Å | 1.47Å | |
| C08 | C07 | sing | 1.51Å | 1.50Å | |
| C12 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.47Å | 1.52Å | |
| C04 | C03 | doub | 1.35Å | 1.36Å | |
| C03 | C02 | sing | 1.43Å | 1.49Å | |
| C02 | N01 | trip | 1.14Å | 1.15Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| N13 | H11 | sing | 0.97Å | 1.00Å | |
| N17 | H12 | sing | 0.97Å | 1.00Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| N22 | H15 | sing | 0.97Å | 1.00Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å | |
| C31 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N19 | C18 | N17 | 108.2° | 110.0° |
| C18 | N19 | C20 | 108.4° | 109.5° |
| N19 | C18 | H13 | 125.9° | 125.1° |
| C18 | N17 | C16 | 108.2° | 107.4° |
| C18 | N17 | H12 | 125.9° | 126.3° |
| N17 | C18 | H13 | 125.9° | 125.0° |
| N19 | C20 | C21 | 134.7° | 134.5° |
| N19 | C20 | C16 | 107.3° | 107.2° |
| C30 | C31 | C23 | 120.1° | 120.0° |
| C31 | C30 | C29 | 120.8° | 120.2° |
| C31 | C30 | H18 | 119.6° | 119.9° |
| C30 | C31 | H19 | 120.0° | 120.0° |
| C31 | C23 | N22 | 118.6° | 119.8° |
| C31 | C23 | C24 | 119.6° | 120.5° |
| C23 | C31 | H19 | 120.0° | 120.0° |
| N17 | C16 | C20 | 108.0° | 106.0° |
| N17 | C16 | N15 | 131.6° | 134.8° |
| C16 | N17 | H12 | 125.9° | 126.2° |
| C23 | N22 | C21 | 126.5° | 120.0° |
| N22 | C23 | C24 | 121.8° | 119.7° |
| C23 | N22 | H15 | 116.8° | 120.0° |
| N22 | C21 | C20 | 120.9° | 120.7° |
| N22 | C21 | N32 | 120.0° | 120.7° |
| C21 | N22 | H15 | 116.8° | 120.0° |
| C21 | C20 | C16 | 118.0° | 118.3° |
| C20 | C21 | N32 | 119.1° | 118.6° |
| C20 | C16 | N15 | 120.5° | 119.2° |
| C30 | C29 | C25 | 119.5° | 120.4° |
| C30 | C29 | S28 | 134.4° | 131.6° |
| C29 | C30 | H18 | 119.6° | 119.9° |
| C23 | C24 | C25 | 120.0° | 120.2° |
| C23 | C24 | H16 | 120.0° | 119.9° |
| C21 | N32 | C14 | 120.9° | 121.1° |
| C16 | N15 | C14 | 120.0° | 120.6° |
| C25 | C29 | S28 | 106.1° | 108.0° |
| C29 | C25 | C24 | 120.1° | 118.6° |
| C29 | C25 | N26 | 117.3° | 111.8° |
| C29 | S28 | C27 | 98.9° | 90.8° |
| N32 | C14 | N15 | 121.5° | 122.3° |
| N32 | C14 | N13 | 118.7° | 118.9° |
| C24 | C25 | N26 | 122.6° | 129.5° |
| C25 | C24 | H16 | 120.0° | 119.9° |
| N15 | C14 | N13 | 119.8° | 118.8° |
| C25 | N26 | C27 | 109.0° | 117.8° |
| S28 | C27 | N26 | 108.6° | 111.5° |
| S28 | C27 | H17 | 125.7° | 124.2° |
| C14 | N13 | C12 | 121.7° | 120.0° |
| C14 | N13 | H11 | 119.2° | 119.9° |
| N26 | C27 | H17 | 125.7° | 124.2° |
| N13 | C12 | C07 | 116.5° | 119.9° |
| N13 | C12 | C10 | 122.9° | 119.9° |
| C12 | N13 | H11 | 119.2° | 120.0° |
| C08 | C07 | C12 | 120.2° | 119.9° |
| C08 | C07 | C06 | 120.1° | 120.0° |
| C07 | C08 | H4 | 109.5° | 109.5° |
| C07 | C08 | H5 | 109.4° | 109.5° |
| C07 | C08 | H6 | 109.5° | 109.5° |
| C07 | C12 | C10 | 120.5° | 120.2° |
| C12 | C07 | C06 | 119.7° | 120.1° |
| C12 | C10 | C11 | 123.6° | 120.0° |
| C12 | C10 | C09 | 118.7° | 120.1° |
| C07 | C06 | C05 | 120.0° | 119.9° |
| C07 | C06 | H3 | 120.0° | 120.1° |
| C11 | C10 | C09 | 117.7° | 120.0° |
| C10 | C11 | H8 | 109.5° | 109.5° |
| C10 | C11 | H9 | 109.5° | 109.4° |
| C10 | C11 | H10 | 109.5° | 109.4° |
| C10 | C09 | C05 | 120.4° | 119.9° |
| C10 | C09 | H7 | 119.8° | 120.0° |
| C06 | C05 | C09 | 120.6° | 119.8° |
| C06 | C05 | C04 | 118.3° | 120.1° |
| C05 | C06 | H3 | 120.0° | 120.1° |
| C09 | C05 | C04 | 121.1° | 120.1° |
| C05 | C09 | H7 | 119.8° | 120.1° |
| C05 | C04 | C03 | 118.7° | 120.0° |
| C05 | C04 | H2 | 120.6° | 120.0° |
| C04 | C03 | C02 | 117.5° | 120.0° |
| C04 | C03 | H1 | 121.3° | 120.0° |
| C03 | C04 | H2 | 120.7° | 120.0° |
| C03 | C02 | N01 | 177.2° | 180.0° |
| C02 | C03 | H1 | 121.2° | 120.0° |
| H4 | C08 | H5 | 109.5° | 109.5° |
| H4 | C08 | H6 | 109.4° | 109.4° |
| H5 | C08 | H6 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N19 | C18 | N17 | H13 | 180.0° | 180.0° |
| N19 | C18 | N17 | C16 | 0.0° | 0.0° |
| C18 | N19 | C20 | C21 | 179.8° | 180.0° |
| C18 | N19 | C20 | C16 | 0.1° | 0.0° |
| N19 | C18 | N17 | H12 | 180.0° | 180.0° |
| N17 | C18 | N19 | C20 | 0.0° | 0.0° |
| C18 | N17 | C16 | H12 | 180.0° | 179.9° |
| C18 | N17 | C16 | C20 | 0.1° | 0.0° |
| C18 | N17 | C16 | N15 | 179.8° | 180.0° |
| N19 | C20 | C16 | N17 | 0.1° | 0.0° |
| N19 | C20 | C21 | N22 | 0.3° | 0.0° |
| N19 | C20 | C21 | C16 | 179.7° | 180.0° |
| N19 | C20 | C21 | N32 | 179.5° | 179.7° |
| N19 | C20 | C16 | N15 | 179.8° | 180.0° |
| C20 | N19 | C18 | H13 | 179.9° | 180.0° |
| C30 | C31 | C23 | H19 | 180.0° | 179.5° |
| C30 | C31 | C23 | N22 | 179.8° | 179.8° |
| C31 | C30 | C29 | H18 | 180.0° | 179.8° |
| C30 | C31 | C23 | C24 | 0.1° | 0.6° |
| C31 | C30 | C29 | C25 | 0.3° | 0.2° |
| C31 | C30 | C29 | S28 | 179.4° | 179.7° |
| C31 | C23 | N22 | C24 | 179.6° | 179.7° |
| C31 | C23 | N22 | C21 | 164.8° | 33.7° |
| C23 | C31 | C30 | C29 | 0.4° | 0.5° |
| C31 | C23 | C24 | C25 | 0.2° | 0.3° |
| C31 | C23 | N22 | H15 | 15.1° | 146.3° |
| C31 | C23 | C24 | H16 | 179.8° | 179.8° |
| C23 | C31 | C30 | H18 | 179.6° | 179.7° |
| N17 | C16 | C20 | C21 | 179.9° | 180.0° |
| N17 | C16 | C20 | N15 | 179.9° | 180.0° |
| N17 | C16 | N15 | C14 | 179.6° | 180.0° |
| C16 | N17 | C18 | H13 | 180.0° | 179.9° |
| C23 | N22 | C21 | H15 | 180.0° | 180.0° |
| C23 | N22 | C21 | C20 | 178.1° | 175.5° |
| C23 | N22 | C21 | N32 | 2.0° | 4.1° |
| N22 | C23 | C24 | C25 | 179.4° | 180.0° |
| N22 | C23 | C24 | H16 | 0.5° | 0.1° |
| N22 | C23 | C31 | H19 | 0.3° | 0.3° |
| N22 | C21 | C20 | N32 | 179.8° | 179.7° |
| N22 | C21 | C20 | C16 | 179.4° | 180.0° |
| C21 | N22 | C23 | C24 | 14.8° | 146.6° |
| N22 | C21 | N32 | C14 | 179.2° | 179.7° |
| C21 | C20 | C16 | N15 | 0.0° | 0.0° |
| C20 | C21 | N32 | C14 | 1.0° | 0.6° |
| C20 | C21 | N22 | H15 | 1.9° | 4.5° |
| C16 | C20 | C21 | N32 | 0.7° | 0.3° |
| C20 | C16 | N15 | C14 | 0.5° | 0.0° |
| C20 | C16 | N17 | H12 | 179.9° | 180.0° |
| C30 | C29 | C25 | S28 | 179.8° | 180.0° |
| C30 | C29 | C25 | C24 | 0.0° | 0.0° |
| C30 | C29 | C25 | N26 | 179.8° | 180.0° |
| C30 | C29 | S28 | C27 | 180.0° | 180.0° |
| C29 | C30 | C31 | H19 | 179.6° | 180.0° |
| C23 | C24 | C25 | C29 | 0.2° | 0.0° |
| C23 | C24 | C25 | H16 | 180.0° | 179.9° |
| C23 | C24 | C25 | N26 | 179.9° | 180.0° |
| C24 | C23 | N22 | H15 | 165.2° | 33.4° |
| C24 | C23 | C31 | H19 | 179.9° | 179.9° |
| C21 | N32 | C14 | N15 | 0.5° | 0.6° |
| C21 | N32 | C14 | N13 | 179.3° | 179.7° |
| N32 | C21 | N22 | H15 | 177.9° | 175.9° |
| C16 | N15 | C14 | N32 | 0.3° | 0.3° |
| C16 | N15 | C14 | N13 | 179.9° | 180.0° |
| N15 | C16 | N17 | H12 | 0.1° | 0.1° |
| C29 | C25 | C24 | N26 | 179.8° | 180.0° |
| C25 | C29 | S28 | C27 | 0.3° | 0.0° |
| C29 | C25 | N26 | C27 | 0.3° | 0.0° |
| C29 | C25 | C24 | H16 | 179.8° | 179.9° |
| C25 | C29 | C30 | H18 | 179.7° | 180.0° |
| S28 | C29 | C25 | C24 | 179.8° | 180.0° |
| S28 | C29 | C25 | N26 | 0.4° | 0.0° |
| C29 | S28 | C27 | N26 | 0.1° | 0.0° |
| C29 | S28 | C27 | H17 | 179.9° | 179.9° |
| S28 | C29 | C30 | H18 | 0.6° | 0.0° |
| N32 | C14 | N15 | N13 | 179.8° | 179.7° |
| N32 | C14 | N13 | C12 | 2.9° | 174.4° |
| N32 | C14 | N13 | H11 | 177.1° | 5.5° |
| C24 | C25 | N26 | C27 | 179.9° | 180.0° |
| N15 | C14 | N13 | C12 | 177.0° | 5.2° |
| N15 | C14 | N13 | H11 | 3.0° | 174.8° |
| C25 | N26 | C27 | S28 | 0.1° | 0.0° |
| N26 | C25 | C24 | H16 | 0.0° | 0.1° |
| C25 | N26 | C27 | H17 | 179.9° | 179.9° |
| S28 | C27 | N26 | H17 | 180.0° | 179.9° |
| C14 | N13 | C12 | H11 | 180.0° | 180.0° |
| C14 | N13 | C12 | C07 | 109.4° | 109.6° |
| C14 | N13 | C12 | C10 | 71.2° | 70.7° |
| N13 | C12 | C07 | C08 | 0.6° | 0.0° |
| N13 | C12 | C07 | C10 | 179.4° | 179.7° |
| N13 | C12 | C07 | C06 | 179.4° | 180.0° |
| N13 | C12 | C10 | C11 | 0.4° | 0.1° |
| N13 | C12 | C10 | C09 | 179.6° | 180.0° |
| C08 | C07 | C12 | C06 | 180.0° | 180.0° |
| C08 | C07 | C12 | C10 | 179.9° | 179.8° |
| C08 | C07 | C06 | C05 | 179.6° | 180.0° |
| C08 | C07 | C06 | H3 | 0.5° | 0.0° |
| C07 | C08 | H4 | H5 | 120.0° | 120.0° |
| C07 | C08 | H4 | H6 | 120.0° | 120.0° |
| C07 | C08 | H5 | H6 | 120.0° | 120.0° |
| C07 | C12 | C10 | C11 | 179.8° | 179.8° |
| C07 | C12 | C10 | C09 | 0.2° | 0.3° |
| C12 | C07 | C06 | C05 | 0.4° | 0.0° |
| C12 | C07 | C06 | H3 | 179.6° | 180.0° |
| C12 | C07 | C08 | H4 | 90.0° | 90.0° |
| C12 | C07 | C08 | H5 | 150.0° | 30.0° |
| C12 | C07 | C08 | H6 | 30.0° | 150.0° |
| C07 | C12 | N13 | H11 | 70.6° | 70.4° |
| C10 | C12 | C07 | C06 | 0.1° | 0.3° |
| C12 | C10 | C11 | C09 | 180.0° | 179.9° |
| C12 | C10 | C09 | C05 | 0.1° | 0.0° |
| C12 | C10 | C09 | H7 | 179.9° | 180.0° |
| C12 | C10 | C11 | H8 | 90.0° | 94.0° |
| C12 | C10 | C11 | H9 | 150.0° | 26.0° |
| C12 | C10 | C11 | H10 | 30.0° | 146.0° |
| C10 | C12 | N13 | H11 | 108.8° | 109.4° |
| C07 | C06 | C05 | H3 | 180.0° | 180.0° |
| C07 | C06 | C05 | C09 | 0.6° | 0.2° |
| C07 | C06 | C05 | C04 | 180.0° | 179.9° |
| C06 | C07 | C08 | H4 | 90.0° | 90.0° |
| C06 | C07 | C08 | H5 | 30.0° | 149.9° |
| C06 | C07 | C08 | H6 | 150.0° | 30.0° |
| C11 | C10 | C09 | C05 | 179.9° | 180.0° |
| C11 | C10 | C09 | H7 | 0.1° | 0.1° |
| C10 | C11 | H8 | H9 | 120.0° | 120.0° |
| C10 | C11 | H8 | H10 | 120.0° | 120.0° |
| C10 | C11 | H9 | H10 | 120.0° | 119.9° |
| C10 | C09 | C05 | C06 | 0.3° | 0.2° |
| C10 | C09 | C05 | H7 | 180.0° | 180.0° |
| C10 | C09 | C05 | C04 | 179.7° | 179.9° |
| C09 | C10 | C11 | H8 | 90.0° | 85.9° |
| C09 | C10 | C11 | H9 | 30.0° | 154.1° |
| C09 | C10 | C11 | H10 | 150.0° | 34.1° |
| C06 | C05 | C09 | C04 | 179.4° | 179.7° |
| C06 | C05 | C04 | C03 | 39.2° | 180.0° |
| C06 | C05 | C04 | H2 | 140.8° | 0.1° |
| C06 | C05 | C09 | H7 | 179.7° | 179.7° |
| C09 | C05 | C04 | C03 | 140.3° | 0.3° |
| C09 | C05 | C04 | H2 | 39.7° | 179.8° |
| C09 | C05 | C06 | H3 | 179.4° | 179.8° |
| C05 | C04 | C03 | H2 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 169.0° | 180.0° |
| C05 | C04 | C03 | H1 | 11.0° | 0.4° |
| C04 | C05 | C06 | H3 | 0.0° | 0.1° |
| C04 | C05 | C09 | H7 | 0.3° | 0.0° |
| C04 | C03 | C02 | H1 | 180.0° | 179.7° |
| C04 | C03 | C02 | N01 | 131.4° | 131.7° |
| C02 | C03 | C04 | H2 | 11.0° | 0.1° |
| N01 | C02 | C03 | H1 | 48.6° | 48.0° |
| H1 | C03 | C04 | H2 | 169.0° | 179.7° |
| H4 | C08 | H5 | H6 | 120.0° | 120.0° |
| H8 | C11 | H9 | H10 | 120.0° | 120.1° |
| H12 | N17 | C18 | H13 | 0.0° | 0.0° |
| H18 | C30 | C31 | H19 | 0.3° | 0.2° |
