HT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	sing	1.36Å	1.33Å
O1	HO1	sing	0.97Å	0.95Å
C1	C2	doub	1.39Å	1.40Å	Aromatic
C1	C6	sing	1.39Å	1.40Å	Aromatic
C2	C3	sing	1.38Å	1.41Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C4	doub	1.40Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	sing	1.40Å	1.40Å	Aromatic
C4	C7	sing	1.48Å	1.50Å	Aromatic
C5	C6	doub	1.38Å	1.40Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	N1	sing	1.37Å	1.34Å	Aromatic
C7	N2	doub	1.31Å	1.33Å	Aromatic
N1	C8	sing	1.38Å	1.37Å	Aromatic
N1	HN1	sing	0.97Å	1.00Å
C8	C9	doub	1.41Å	1.37Å	Aromatic
C8	C13	sing	1.38Å	1.37Å	Aromatic
C9	N2	sing	1.35Å	1.40Å	Aromatic
C9	C10	sing	1.40Å	1.38Å	Aromatic
C10	C11	doub	1.36Å	1.38Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C11	C12	sing	1.40Å	1.42Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C12	C13	doub	1.39Å	1.38Å	Aromatic
C12	C14	sing	1.48Å	1.44Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C14	N3	sing	1.37Å	1.18Å	Aromatic
C14	N4	doub	1.31Å	1.32Å	Aromatic
N3	C15	sing	1.38Å	1.37Å	Aromatic
N3	HN3	sing	0.97Å	1.00Å
C15	C16	doub	1.41Å	1.38Å	Aromatic
C15	C20	sing	1.39Å	1.23Å	Aromatic
C16	N4	sing	1.36Å	1.38Å	Aromatic
C16	C17	sing	1.40Å	1.38Å	Aromatic
C17	C18	doub	1.36Å	1.38Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C18	C19	sing	1.39Å	1.42Å	Aromatic
C18	H18	sing	1.08Å	1.08Å
C19	C20	doub	1.39Å	1.39Å	Aromatic
C19	N5	sing	1.40Å	1.52Å
C20	H20	sing	1.08Å	1.08Å
N5	C21	sing	1.47Å	1.19Å
N5	C24	sing	1.47Å	1.47Å
C21	C22	sing	1.53Å	1.51Å
C21	H211	sing	1.09Å	1.10Å
C21	H212	sing	1.09Å	1.10Å
C22	N6	sing	1.47Å	1.47Å
C22	H221	sing	1.09Å	1.10Å
C22	H222	sing	1.09Å	1.10Å
N6	C23	sing	1.47Å	1.46Å
N6	C25	sing	1.47Å	1.45Å
C23	C24	sing	1.53Å	1.51Å
C23	H231	sing	1.09Å	1.10Å
C23	H232	sing	1.09Å	1.10Å
C24	H241	sing	1.09Å	1.10Å
C24	H242	sing	1.09Å	1.10Å
C25	H253	sing	1.09Å	1.10Å
C25	H252	sing	1.09Å	1.10Å
C25	H251	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	O1	HO1	109.5°	114.0°
O1	C1	C2	122.2°	119.9°
O1	C1	C6	118.2°	119.9°
C2	C1	C6	119.7°	120.2°
C1	C2	C3	120.7°	120.1°
C1	C2	H2	119.6°	120.0°
C1	C6	C5	120.3°	120.0°
C1	C6	H6	119.8°	120.0°
C3	C2	H2	119.7°	120.0°
C2	C3	C4	118.6°	119.9°
C2	C3	H3	120.7°	120.0°
C4	C3	H3	120.7°	120.0°
C3	C4	C5	121.2°	119.8°
C3	C4	C7	119.8°	120.1°
C5	C4	C7	119.0°	120.0°
C4	C5	C6	119.4°	119.9°
C4	C5	H5	120.3°	120.1°
C4	C7	N1	122.3°	125.1°
C4	C7	N2	126.1°	125.2°
C6	C5	H5	120.3°	120.0°
C5	C6	H6	119.8°	119.9°
N1	C7	N2	110.4°	109.8°
C7	N1	C8	107.7°	107.0°
C7	N1	HN1	126.1°	126.5°
C7	N2	C9	107.6°	109.8°
C8	N1	HN1	126.1°	126.5°
N1	C8	C9	107.7°	106.2°
N1	C8	C13	130.0°	133.8°
C9	C8	C13	122.3°	120.0°
C8	C9	N2	106.6°	107.2°
C8	C9	C10	121.5°	119.7°
C8	C13	C12	117.2°	119.6°
C8	C13	H13	121.4°	120.3°
N2	C9	C10	131.9°	133.1°
C9	C10	C11	117.3°	120.1°
C9	C10	H10	121.4°	120.0°
C11	C10	H10	121.4°	120.0°
C10	C11	C12	120.9°	120.5°
C10	C11	H11	119.6°	119.7°
C12	C11	H11	119.6°	119.7°
C11	C12	C13	120.8°	120.2°
C11	C12	C14	118.6°	119.9°
C13	C12	C14	120.6°	119.9°
C12	C13	H13	121.4°	120.2°
C12	C14	N3	125.5°	125.1°
C12	C14	N4	121.0°	125.1°
N3	C14	N4	113.5°	109.7°
C14	N3	C15	111.8°	107.2°
C14	N3	HN3	124.1°	126.4°
C14	N4	C16	104.5°	109.7°
C15	N3	HN3	124.1°	126.4°
N3	C15	C16	103.5°	106.2°
N3	C15	C20	144.0°	133.9°
C16	C15	C20	112.5°	119.9°
C15	C16	N4	106.7°	107.2°
C15	C16	C17	129.0°	119.5°
C15	C20	C19	130.5°	119.7°
C15	C20	H20	114.8°	120.2°
N4	C16	C17	124.2°	133.3°
C16	C17	C18	112.3°	120.0°
C16	C17	H17	123.9°	120.0°
C18	C17	H17	123.9°	120.0°
C17	C18	C19	122.3°	120.6°
C17	C18	H18	118.9°	119.7°
C19	C18	H18	118.8°	119.7°
C18	C19	C20	113.4°	120.3°
C18	C19	N5	116.2°	119.8°
C20	C19	N5	130.4°	119.8°
C19	C20	H20	114.8°	120.2°
C19	N5	C21	109.4°	111.0°
C19	N5	C24	115.9°	111.0°
C21	N5	C24	114.8°	110.9°
N5	C21	C22	114.9°	109.3°
N5	C21	H211	107.7°	109.5°
N5	C21	H212	106.5°	109.5°
N5	C24	C23	112.1°	109.4°
N5	C24	H241	108.6°	109.5°
N5	C24	H242	108.0°	109.5°
C22	C21	H211	107.7°	109.5°
C22	C21	H212	106.4°	109.5°
C21	C22	N6	107.8°	109.4°
C21	C22	H221	110.0°	109.5°
C21	C22	H222	110.4°	109.5°
H211	C21	H212	113.8°	109.5°
N6	C22	H221	110.0°	109.5°
N6	C22	H222	110.4°	109.5°
C22	N6	C23	107.2°	110.9°
C22	N6	C25	113.5°	111.0°
H221	C22	H222	108.2°	109.4°
C23	N6	C25	106.5°	111.0°
N6	C23	C24	104.0°	109.4°
N6	C23	H231	111.3°	109.5°
N6	C23	H232	112.5°	109.5°
N6	C25	H253	109.5°	109.5°
N6	C25	H252	109.4°	109.5°
N6	C25	H251	109.5°	109.4°
C24	C23	H231	111.3°	109.5°
C24	C23	H232	112.5°	109.5°
C23	C24	H241	108.6°	109.5°
C23	C24	H242	108.0°	109.5°
H231	C23	H232	105.4°	109.5°
H241	C24	H242	111.6°	109.5°
H253	C25	H252	109.5°	109.5°
H253	C25	H251	109.5°	109.5°
H252	C25	H251	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	C6	179.8°	179.7°
O1	C1	C2	C3	179.4°	180.0°
O1	C1	C2	H2	0.6°	0.1°
O1	C1	C6	C5	179.8°	180.0°
O1	C1	C6	H6	0.2°	0.0°
HO1	O1	C1	C2	135.3°	90.0°
HO1	O1	C1	C6	44.5°	90.3°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	0.6°	0.0°
C1	C2	C3	H3	179.4°	180.0°
C2	C1	C6	C5	0.0°	0.3°
C2	C1	C6	H6	180.0°	179.7°
C6	C1	C2	C3	0.8°	0.3°
C6	C1	C2	H2	179.2°	179.7°
C1	C6	C5	C4	0.8°	0.0°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	H5	179.2°	179.8°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.3°	0.2°
C2	C3	C4	C7	180.0°	179.9°
H2	C2	C3	C4	179.4°	180.0°
H2	C2	C3	H3	0.6°	0.0°
C3	C4	C5	C7	179.7°	179.7°
C3	C4	C5	C6	1.0°	0.3°
C3	C4	C5	H5	179.0°	180.0°
C3	C4	C7	N1	156.1°	0.3°
C3	C4	C7	N2	37.2°	179.4°
H3	C3	C4	C5	179.7°	179.7°
H3	C3	C4	C7	0.0°	0.0°
C4	C5	C6	H5	180.0°	179.8°
C4	C5	C6	H6	179.2°	180.0°
C5	C4	C7	N1	23.6°	180.0°
C5	C4	C7	N2	143.1°	0.3°
C7	C4	C5	C6	179.3°	180.0°
C7	C4	C5	H5	0.7°	0.3°
C4	C7	N1	N2	168.5°	179.8°
C4	C7	N1	C8	168.6°	180.0°
C4	C7	N1	HN1	11.4°	0.0°
C4	C7	N2	C9	167.7°	179.9°
H5	C5	C6	H6	0.8°	0.3°
C7	N1	C8	HN1	180.0°	179.9°
C7	N1	C8	C9	0.5°	0.0°
C7	N1	C8	C13	179.9°	180.0°
N1	C7	N2	C9	0.3°	0.3°
N2	C7	N1	C8	0.1°	0.2°
N2	C7	N1	HN1	179.9°	179.8°
C7	N2	C9	C8	0.6°	0.3°
C7	N2	C9	C10	179.9°	179.9°
N1	C8	C9	C13	179.5°	179.9°
N1	C8	C9	N2	0.6°	0.2°
N1	C8	C9	C10	179.7°	180.0°
N1	C8	C13	C12	179.5°	180.0°
N1	C8	C13	H13	0.5°	0.0°
HN1	N1	C8	C9	179.5°	180.0°
HN1	N1	C8	C13	0.1°	0.1°
C8	C9	N2	C10	179.6°	179.8°
C8	C9	C10	C11	0.0°	0.0°
C8	C9	C10	H10	180.0°	180.0°
C9	C8	C13	C12	0.1°	0.1°
C9	C8	C13	H13	179.9°	180.0°
C13	C8	C9	N2	179.8°	179.8°
C13	C8	C9	C10	0.2°	0.0°
C8	C13	C12	C11	0.3°	0.1°
C8	C13	C12	H13	180.0°	180.0°
C8	C13	C12	C14	179.3°	179.9°
N2	C9	C10	C11	179.5°	179.7°
N2	C9	C10	H10	0.5°	0.2°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.4°	0.0°
C9	C10	C11	H11	179.6°	180.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.6°	0.0°
C10	C11	C12	C14	179.6°	180.0°
H10	C10	C11	C12	179.6°	180.0°
H10	C10	C11	H11	0.4°	0.0°
C11	C12	C13	C14	179.0°	180.0°
C11	C12	C13	H13	179.7°	179.9°
C11	C12	C14	N3	178.9°	0.0°
C11	C12	C14	N4	0.6°	179.7°
H11	C11	C12	C13	179.5°	180.0°
H11	C11	C12	C14	0.4°	0.0°
C13	C12	C14	N3	0.2°	179.9°
C13	C12	C14	N4	179.6°	0.3°
C14	C12	C13	H13	0.7°	0.0°
C12	C14	N3	N4	179.5°	179.7°
C12	C14	N3	C15	179.8°	179.9°
C12	C14	N3	HN3	0.2°	0.1°
C12	C14	N4	C16	179.7°	179.9°
C14	N3	C15	HN3	180.0°	180.0°
C14	N3	C15	C16	0.3°	0.0°
C14	N3	C15	C20	179.3°	180.0°
N3	C14	N4	C16	0.8°	0.4°
N4	C14	N3	C15	0.7°	0.3°
N4	C14	N3	HN3	179.3°	179.8°
C14	N4	C16	C15	0.6°	0.4°
C14	N4	C16	C17	179.5°	179.8°
N3	C15	C16	C20	179.8°	180.0°
N3	C15	C16	N4	0.2°	0.2°
N3	C15	C16	C17	179.9°	180.0°
N3	C15	C20	C19	179.5°	180.0°
N3	C15	C20	H20	0.5°	0.0°
HN3	N3	C15	C16	179.7°	180.0°
HN3	N3	C15	C20	0.7°	0.0°
C15	C16	N4	C17	179.9°	179.8°
C15	C16	C17	C18	0.1°	0.0°
C15	C16	C17	H17	179.8°	180.0°
C16	C15	C20	C19	0.1°	0.0°
C16	C15	C20	H20	179.9°	180.0°
C20	C15	C16	N4	180.0°	179.8°
C20	C15	C16	C17	0.1°	0.0°
C15	C20	C19	C18	0.2°	0.0°
C15	C20	C19	H20	180.0°	180.0°
C15	C20	C19	N5	179.5°	180.0°
N4	C16	C17	C18	180.0°	179.8°
N4	C16	C17	H17	0.0°	0.1°
C16	C17	C18	H17	180.0°	179.9°
C16	C17	C18	C19	0.0°	0.0°
C16	C17	C18	H18	179.9°	180.0°
C17	C18	C19	H18	180.0°	180.0°
C17	C18	C19	C20	0.2°	0.1°
C17	C18	C19	N5	179.5°	180.0°
H17	C17	C18	C19	180.0°	179.9°
H17	C17	C18	H18	0.0°	0.1°
C18	C19	C20	N5	179.2°	180.0°
C18	C19	C20	H20	179.8°	180.0°
C18	C19	N5	C21	37.5°	0.1°
C18	C19	N5	C24	169.2°	123.8°
H18	C18	C19	C20	179.8°	180.0°
H18	C18	C19	N5	0.4°	0.0°
C20	C19	N5	C21	141.7°	180.0°
C20	C19	N5	C24	10.0°	56.2°
N5	C19	C20	H20	0.5°	0.0°
C19	N5	C21	C24	132.3°	123.8°
C19	N5	C21	C22	175.4°	176.8°
C19	N5	C21	H211	64.6°	63.2°
C19	N5	C21	H212	57.9°	56.9°
C19	N5	C24	C23	177.6°	176.8°
C19	N5	C24	H241	57.6°	56.9°
C19	N5	C24	H242	63.5°	63.2°
N5	C21	C22	H211	120.0°	120.0°
N5	C21	C22	H212	117.6°	119.9°
N5	C21	H211	H212	117.8°	120.1°
N5	C21	C22	N6	58.5°	58.4°
N5	C21	C22	H221	178.5°	178.4°
N5	C21	C22	H222	62.1°	61.6°
C21	N5	C24	C23	53.3°	59.4°
C21	N5	C24	H241	173.3°	179.3°
C21	N5	C24	H242	65.6°	60.6°
C24	N5	C21	C22	52.3°	59.4°
C24	N5	C21	H211	67.7°	60.6°
C24	N5	C21	H212	169.8°	179.3°
N5	C24	C23	N6	56.2°	58.4°
N5	C24	C23	H241	120.0°	119.9°
N5	C24	C23	H242	118.9°	120.0°
N5	C24	C23	H231	176.2°	178.5°
N5	C24	C23	H232	65.8°	61.5°
N5	C24	H241	H242	118.9°	120.1°
C22	C21	H211	H212	117.7°	120.1°
C21	C22	N6	H221	120.0°	120.0°
C21	C22	N6	H222	120.6°	120.0°
C21	C22	H221	H222	120.7°	120.0°
C21	C22	N6	C23	63.1°	59.3°
C21	C22	N6	C25	179.6°	176.8°
H211	C21	C22	N6	61.5°	61.6°
H211	C21	C22	H221	58.5°	58.4°
H211	C21	C22	H222	177.9°	178.4°
H212	C21	C22	N6	176.1°	178.4°
H212	C21	C22	H221	63.9°	61.6°
H212	C21	C22	H222	55.5°	58.3°
N6	C22	H221	H222	120.7°	120.0°
C22	N6	C23	C25	121.8°	123.9°
C22	N6	C23	C24	63.2°	59.3°
C22	N6	C23	H231	176.8°	179.3°
C22	N6	C23	H232	58.8°	60.7°
C22	N6	C25	H253	38.8°	59.9°
C22	N6	C25	H252	81.2°	180.0°
C22	N6	C25	H251	158.9°	60.0°
H221	C22	N6	C23	176.9°	179.3°
H221	C22	N6	C25	59.6°	56.8°
H222	C22	N6	C23	57.6°	60.7°
H222	C22	N6	C25	59.7°	63.1°
N6	C23	C24	H231	120.0°	120.1°
N6	C23	C24	H232	122.0°	119.9°
N6	C23	H231	H232	122.2°	120.0°
N6	C23	C24	H241	176.2°	178.3°
N6	C23	C24	H242	62.7°	61.6°
C23	N6	C25	H253	156.6°	63.9°
C23	N6	C25	H252	36.6°	56.2°
C23	N6	C25	H251	83.4°	176.2°
C25	N6	C23	C24	175.0°	176.8°
C25	N6	C23	H231	54.9°	56.8°
C25	N6	C23	H232	63.0°	63.2°
N6	C25	H253	H252	120.0°	120.1°
N6	C25	H253	H251	120.0°	120.0°
N6	C25	H252	H251	120.0°	119.9°
C24	C23	H231	H232	122.2°	120.0°
C23	C24	H241	H242	119.0°	120.0°
H231	C23	C24	H241	63.8°	61.6°
H231	C23	C24	H242	57.3°	58.5°
H232	C23	C24	H241	54.2°	58.4°
H232	C23	C24	H242	175.3°	178.5°
H253	C25	H252	H251	120.0°	120.0°

Definition date:	1999-07-08
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1D46