01T

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C5	doub	1.38Å	1.40Å	Aromatic
N4	C5	sing	1.32Å	1.36Å	Aromatic
C5	C6	sing	1.51Å	1.52Å
C7	C6	sing	1.53Å	1.54Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
C9	C7	sing	1.53Å	1.51Å
C10	C7	sing	1.53Å	1.52Å
C7	C8	sing	1.53Å	1.52Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C8	H8B	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
C10	H10B	sing	1.09Å	1.10Å
C16	C15	sing	1.51Å	1.52Å
C15	C14	doub	1.40Å	1.40Å	Aromatic
C15	C3	sing	1.38Å	1.40Å	Aromatic
C16	C17	sing	1.51Å	1.51Å
O18	C17	doub	1.21Å	1.25Å
C17	O19	sing	1.34Å	1.25Å
C26	C20	doub	1.39Å	1.39Å	Aromatic
C20	C14	sing	1.48Å	1.48Å	Aromatic
C20	C21	sing	1.39Å	1.40Å	Aromatic
C22	C21	doub	1.38Å	1.39Å	Aromatic
C21	H21	sing	1.08Å	1.08Å
C23	C22	sing	1.38Å	1.39Å	Aromatic
C22	H22	sing	1.08Å	1.08Å
C24	C23	sing	1.51Å	1.51Å
C24	H24	sing	1.09Å	1.10Å
C24	H24A	sing	1.09Å	1.10Å
C24	H24B	sing	1.09Å	1.10Å
C25	C26	sing	1.38Å	1.39Å	Aromatic
C26	H26	sing	1.08Å	1.08Å
O19	HO19	sing	0.97Å	0.95Å
C16	H16	sing	1.09Å	1.10Å
C16	H16A	sing	1.09Å	1.10Å
C2	C3	sing	1.51Å	1.52Å
C3	N4	doub	1.32Å	1.37Å	Aromatic
C1	C2	sing	1.53Å	1.51Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
C9	H9B	sing	1.09Å	1.10Å
C14	C11	sing	1.40Å	1.39Å	Aromatic
C11	C12	sing	1.51Å	1.52Å
C12	N13	sing	1.47Å	1.45Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
N13	HN13	sing	1.01Å	1.00Å
N13	HN1A	sing	1.01Å	1.00Å
C25	C23	doub	1.38Å	1.39Å	Aromatic
C25	H25	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C5	N4	119.0°	120.9°
C11	C5	C6	120.9°	119.6°
C5	C11	C14	119.8°	119.0°
C5	C11	C12	121.0°	120.5°
N4	C5	C6	120.1°	119.5°
C5	N4	C3	122.4°	122.0°
C5	C6	C7	114.0°	109.4°
C5	C6	H6	108.0°	109.5°
C5	C6	H6A	108.0°	109.4°
C7	C6	H6	108.0°	109.5°
C7	C6	H6A	108.0°	109.5°
C6	C7	C9	113.7°	109.5°
C6	C7	C10	110.5°	109.5°
C6	C7	C8	111.1°	109.5°
H6	C6	H6A	110.9°	109.5°
C9	C7	C10	107.7°	109.5°
C9	C7	C8	105.1°	109.5°
C7	C9	H9	109.5°	109.5°
C7	C9	H9A	109.5°	109.5°
C7	C9	H9B	109.5°	109.4°
C10	C7	C8	108.4°	109.4°
C7	C10	H10	109.5°	109.4°
C7	C10	H10A	109.5°	109.5°
C7	C10	H10B	109.5°	109.4°
C7	C8	H8	109.5°	109.5°
C7	C8	H8A	109.5°	109.4°
C7	C8	H8B	109.5°	109.5°
H8	C8	H8A	109.5°	109.5°
H8	C8	H8B	109.4°	109.5°
H8A	C8	H8B	109.5°	109.4°
H10	C10	H10A	109.5°	109.5°
H10	C10	H10B	109.5°	109.5°
H10A	C10	H10B	109.5°	109.5°
C16	C15	C14	119.8°	120.5°
C16	C15	C3	121.6°	120.5°
C15	C16	C17	115.3°	109.5°
C15	C16	H16	107.6°	109.4°
C15	C16	H16A	107.6°	109.5°
C14	C15	C3	118.6°	119.0°
C15	C14	C20	121.9°	120.9°
C15	C14	C11	120.5°	118.2°
C15	C3	C2	120.9°	119.5°
C15	C3	N4	119.5°	120.9°
C16	C17	O18	118.0°	120.0°
C16	C17	O19	119.4°	120.0°
C17	C16	H16	107.6°	109.5°
C17	C16	H16A	107.6°	109.5°
O18	C17	O19	122.6°	120.0°
C17	O19	HO19	109.5°	117.0°
C26	C20	C14	121.6°	120.1°
C26	C20	C21	120.3°	119.7°
C20	C26	C25	119.5°	119.9°
C20	C26	H26	120.3°	120.1°
C14	C20	C21	118.0°	120.1°
C20	C14	C11	117.5°	120.9°
C20	C21	C22	120.2°	119.9°
C20	C21	H21	119.9°	120.1°
C22	C21	H21	119.9°	120.1°
C21	C22	C23	119.3°	120.1°
C21	C22	H22	120.3°	119.9°
C23	C22	H22	120.3°	119.9°
C22	C23	C24	119.9°	119.9°
C22	C23	C25	120.5°	120.2°
C23	C24	H24	109.5°	109.5°
C23	C24	H24A	109.4°	109.4°
C23	C24	H24B	109.5°	109.5°
C24	C23	C25	119.6°	119.9°
H24	C24	H24A	109.4°	109.5°
H24	C24	H24B	109.5°	109.5°
H24A	C24	H24B	109.5°	109.5°
C25	C26	H26	120.3°	120.1°
C26	C25	C23	120.2°	120.2°
C26	C25	H25	119.9°	119.9°
H16	C16	H16A	111.3°	109.5°
C2	C3	N4	119.5°	119.6°
C3	C2	C1	111.1°	109.4°
C3	C2	H2	109.0°	109.5°
C3	C2	H2A	108.9°	109.5°
C1	C2	H2	108.9°	109.4°
C1	C2	H2A	108.9°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H1A	109.5°	109.5°
C2	C1	H1B	109.5°	109.5°
H2	C2	H2A	110.0°	109.5°
H1	C1	H1A	109.5°	109.4°
H1	C1	H1B	109.5°	109.5°
H1A	C1	H1B	109.4°	109.5°
H9	C9	H9A	109.5°	109.5°
H9	C9	H9B	109.5°	109.5°
H9A	C9	H9B	109.5°	109.5°
C14	C11	C12	119.1°	120.5°
C11	C12	N13	110.0°	109.4°
C11	C12	H12	109.3°	109.5°
C11	C12	H12A	109.3°	109.5°
N13	C12	H12	109.3°	109.5°
N13	C12	H12A	109.3°	109.5°
C12	N13	HN13	109.5°	110.9°
C12	N13	HN1A	109.5°	111.0°
H12	C12	H12A	109.6°	109.5°
HN13	N13	HN1A	109.4°	111.1°
C23	C25	H25	119.9°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C5	N4	C6	179.4°	179.7°
C11	C5	C6	C7	92.6°	97.8°
C11	C5	C6	H6	27.3°	142.2°
C11	C5	C6	H6A	147.3°	22.2°
C5	C11	C14	C15	1.7°	0.0°
C5	C11	C14	C20	178.7°	179.7°
C11	C5	N4	C3	0.9°	0.3°
C5	C11	C14	C12	179.7°	180.0°
C5	C11	C12	N13	108.1°	96.0°
C5	C11	C12	H12	12.0°	144.0°
C5	C11	C12	H12A	131.9°	23.9°
N4	C5	C6	C7	88.0°	82.0°
N4	C5	C6	H6	152.0°	38.1°
N4	C5	C6	H6A	32.0°	158.1°
C5	N4	C3	C15	0.7°	0.0°
C5	N4	C3	C2	179.4°	179.7°
N4	C5	C11	C14	1.4°	0.3°
N4	C5	C11	C12	179.0°	179.7°
C5	C6	C7	H6	120.0°	120.0°
C5	C6	C7	H6A	120.0°	119.9°
C5	C6	H6	H6A	118.1°	120.0°
C5	C6	C7	C9	46.3°	55.5°
C5	C6	C7	C10	75.0°	175.5°
C5	C6	C7	C8	164.6°	64.5°
C6	C5	N4	C3	179.7°	180.0°
C6	C5	C11	C14	179.2°	180.0°
C6	C5	C11	C12	0.4°	0.0°
C7	C6	H6	H6A	118.1°	120.0°
C6	C7	C9	C10	122.8°	120.0°
C6	C7	C9	C8	121.7°	120.0°
C6	C7	C10	C8	122.0°	120.0°
C6	C7	C8	H8	180.0°	53.7°
C6	C7	C8	H8A	60.0°	173.8°
C6	C7	C8	H8B	60.0°	66.3°
C6	C7	C10	H10	180.0°	60.0°
C6	C7	C10	H10A	60.0°	180.0°
C6	C7	C10	H10B	60.0°	60.0°
C6	C7	C9	H9	180.0°	54.5°
C6	C7	C9	H9A	60.0°	174.5°
C6	C7	C9	H9B	60.0°	65.5°
H6	C6	C7	C9	73.7°	175.5°
H6	C6	C7	C10	165.0°	64.5°
H6	C6	C7	C8	44.7°	55.5°
H6A	C6	C7	C9	166.3°	64.4°
H6A	C6	C7	C10	45.1°	55.6°
H6A	C6	C7	C8	75.3°	175.5°
C9	C7	C10	C8	113.3°	120.0°
C9	C7	C8	H8	56.6°	173.8°
C9	C7	C8	H8A	63.5°	66.2°
C9	C7	C8	H8B	176.5°	53.7°
C9	C7	C10	H10	55.2°	60.1°
C9	C7	C10	H10A	175.2°	60.0°
C9	C7	C10	H10B	64.8°	180.0°
C7	C9	H9	H9A	120.0°	120.0°
C7	C9	H9	H9B	120.0°	120.0°
C7	C9	H9A	H9B	120.0°	120.0°
C10	C7	C8	H8	58.4°	66.2°
C10	C7	C8	H8A	178.4°	53.8°
C10	C7	C8	H8B	61.6°	173.7°
C7	C10	H10	H10A	120.0°	120.0°
C7	C10	H10	H10B	120.0°	119.9°
C7	C10	H10A	H10B	120.0°	120.0°
C10	C7	C9	H9	57.2°	174.5°
C10	C7	C9	H9A	62.8°	65.5°
C10	C7	C9	H9B	177.2°	54.5°
C7	C8	H8	H8A	120.0°	120.0°
C7	C8	H8	H8B	120.0°	120.1°
C7	C8	H8A	H8B	120.0°	120.0°
C8	C7	C10	H10	58.0°	179.9°
C8	C7	C10	H10A	61.9°	60.0°
C8	C7	C10	H10B	178.1°	60.0°
C8	C7	C9	H9	58.3°	65.5°
C8	C7	C9	H9A	178.3°	54.5°
C8	C7	C9	H9B	61.7°	174.5°
H8	C8	H8A	H8B	119.9°	120.0°
H10	C10	H10A	H10B	120.0°	120.1°
C16	C15	C14	C3	178.2°	180.0°
C15	C16	C17	H16	120.0°	120.0°
C15	C16	C17	H16A	120.0°	120.0°
C15	C16	C17	O18	150.9°	0.0°
C15	C16	C17	O19	29.2°	180.0°
C16	C15	C14	C20	3.4°	0.0°
C15	C16	H16	H16A	117.6°	120.0°
C16	C15	C3	C2	0.9°	0.1°
C16	C15	C3	N4	179.1°	179.7°
C16	C15	C14	C11	179.7°	179.7°
C14	C15	C16	C17	111.3°	90.0°
C15	C14	C20	C26	111.8°	115.2°
C15	C14	C20	C11	177.0°	179.7°
C15	C14	C20	C21	70.2°	65.1°
C14	C15	C16	H16	8.7°	150.0°
C14	C15	C16	H16A	128.7°	30.0°
C14	C15	C3	C2	179.1°	180.0°
C14	C15	C3	N4	0.9°	0.3°
C15	C14	C11	C12	178.6°	180.0°
C3	C15	C16	C17	70.6°	90.0°
C3	C15	C14	C20	178.4°	180.0°
C3	C15	C16	H16	169.4°	30.0°
C3	C15	C16	H16A	49.4°	150.0°
C15	C3	C2	N4	180.0°	179.7°
C15	C3	C2	C1	122.3°	90.0°
C15	C3	C2	H2	117.7°	150.0°
C15	C3	C2	H2A	2.3°	30.0°
C3	C15	C14	C11	1.5°	0.3°
C16	C17	O18	O19	179.9°	180.0°
C16	C17	O19	HO19	179.9°	180.0°
C17	C16	H16	H16A	117.6°	120.0°
O18	C17	O19	HO19	0.0°	0.0°
O18	C17	C16	H16	89.1°	120.0°
O18	C17	C16	H16A	30.9°	120.0°
O19	C17	C16	H16	90.8°	60.0°
O19	C17	C16	H16A	149.2°	60.0°
C26	C20	C14	C21	178.0°	179.7°
C26	C20	C21	C22	1.4°	0.3°
C26	C20	C21	H21	178.6°	179.8°
C20	C26	C25	H26	180.0°	179.9°
C26	C20	C14	C11	71.2°	64.4°
C20	C26	C25	C23	1.2°	0.0°
C20	C26	C25	H25	178.8°	180.0°
C14	C20	C21	C22	179.4°	180.0°
C14	C20	C21	H21	0.6°	0.0°
C14	C20	C26	C25	179.5°	180.0°
C14	C20	C26	H26	0.5°	0.1°
C20	C14	C11	C12	1.6°	0.3°
C20	C21	C22	H21	180.0°	179.9°
C20	C21	C22	C23	0.9°	0.1°
C20	C21	C22	H22	179.1°	180.0°
C21	C20	C26	C25	1.6°	0.3°
C21	C20	C26	H26	178.4°	179.6°
C21	C20	C14	C11	106.8°	115.3°
C21	C22	C23	H22	180.0°	179.9°
C21	C22	C23	C24	179.9°	180.0°
C21	C22	C23	C25	0.5°	0.2°
H21	C21	C22	C23	179.1°	180.0°
H21	C21	C22	H22	0.9°	0.0°
C22	C23	C24	C25	179.6°	179.8°
C22	C23	C24	H24	90.2°	90.2°
C22	C23	C24	H24A	149.8°	29.8°
C22	C23	C24	H24B	29.8°	149.7°
C22	C23	C25	C26	0.7°	0.2°
C22	C23	C25	H25	179.3°	179.8°
H22	C22	C23	C24	0.1°	0.0°
H22	C22	C23	C25	179.5°	179.7°
C23	C24	H24	H24A	120.0°	119.9°
C23	C24	H24	H24B	120.0°	120.1°
C23	C24	H24A	H24B	120.0°	120.0°
C24	C23	C25	C26	179.7°	180.0°
C24	C23	C25	H25	0.3°	0.0°
H24	C24	H24A	H24B	120.0°	120.0°
H24	C24	C23	C25	90.2°	90.0°
H24A	C24	C23	C25	29.8°	150.0°
H24B	C24	C23	C25	149.8°	30.1°
C26	C25	C23	H25	180.0°	180.0°
H26	C26	C25	C23	178.8°	179.9°
H26	C26	C25	H25	1.2°	0.1°
C3	C2	C1	H2	120.0°	120.0°
C3	C2	C1	H2A	120.0°	120.0°
C3	C2	H2	H2A	119.3°	120.0°
C3	C2	C1	H1	180.0°	180.0°
C3	C2	C1	H1A	60.0°	60.0°
C3	C2	C1	H1B	60.0°	60.0°
N4	C3	C2	C1	57.8°	89.7°
N4	C3	C2	H2	62.2°	30.3°
N4	C3	C2	H2A	177.7°	150.3°
C1	C2	H2	H2A	119.3°	120.0°
C2	C1	H1	H1A	120.0°	120.0°
C2	C1	H1	H1B	120.0°	120.0°
C2	C1	H1A	H1B	120.0°	120.0°
H2	C2	C1	H1	60.0°	60.0°
H2	C2	C1	H1A	180.0°	180.0°
H2	C2	C1	H1B	60.0°	60.0°
H2A	C2	C1	H1	60.0°	60.0°
H2A	C2	C1	H1A	60.0°	60.0°
H2A	C2	C1	H1B	180.0°	180.0°
H1	C1	H1A	H1B	120.0°	120.0°
H9	C9	H9A	H9B	120.0°	120.0°
C14	C11	C12	N13	72.3°	84.0°
C14	C11	C12	H12	167.7°	36.0°
C14	C11	C12	H12A	47.7°	156.1°
C11	C12	N13	H12	120.0°	120.0°
C11	C12	N13	H12A	120.0°	119.9°
C11	C12	H12	H12A	119.8°	120.0°
C11	C12	N13	HN13	180.0°	177.0°
C11	C12	N13	HN1A	60.0°	53.0°
N13	C12	H12	H12A	119.8°	120.0°
C12	N13	HN13	HN1A	120.0°	123.9°
H12	C12	N13	HN13	60.0°	63.0°
H12	C12	N13	HN1A	180.0°	173.0°
H12A	C12	N13	HN13	60.0°	57.0°
H12A	C12	N13	HN1A	60.0°	66.9°

Definition date:	2010-08-06
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	3O95