53R

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C20	C21	doub	1.38Å	1.39Å	Aromatic
C20	C25	sing	1.39Å	1.39Å	Aromatic
C21	C22	sing	1.38Å	1.41Å	Aromatic
C22	C23	doub	1.38Å	1.41Å	Aromatic
C23	C24	sing	1.38Å	1.40Å	Aromatic
C24	C25	doub	1.39Å	1.40Å	Aromatic
C25	C18	sing	1.48Å	1.38Å	Aromatic
C18	C19	doub	1.39Å	1.41Å	Aromatic
C18	C17	sing	1.39Å	1.41Å	Aromatic
C19	C14	sing	1.38Å	1.39Å	Aromatic
C17	C16	doub	1.38Å	1.39Å	Aromatic
C16	O17	sing	1.36Å	1.40Å
C16	C15	sing	1.39Å	1.40Å	Aromatic
O17	C2	sing	1.43Å	1.54Å
C15	C14	doub	1.38Å	1.40Å	Aromatic
C14	C12	sing	1.51Å	1.50Å
C12	C13	sing	1.53Å	1.54Å
C12	C11	sing	1.47Å	1.48Å
C11	C10	trip	1.17Å	1.17Å
C10	C6	sing	1.43Å	1.41Å
C6	C5	doub	1.39Å	1.41Å	Aromatic
C6	C1	sing	1.41Å	1.42Å	Aromatic
C5	C8	sing	1.51Å	1.55Å
C5	N4	sing	1.32Å	1.34Å	Aromatic
N4	C3	doub	1.33Å	1.34Å	Aromatic
C3	N7	sing	1.38Å	1.34Å
C3	N2	sing	1.33Å	1.31Å	Aromatic
N2	C1	doub	1.33Å	1.34Å	Aromatic
C1	N9	sing	1.38Å	1.35Å
C20	H20	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
C23	H23	sing	1.08Å	1.08Å
C24	H24	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C2	H2B	sing	1.09Å	1.10Å
C15	H15	sing	1.08Å	1.08Å
C12	H12	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C13	H13A	sing	1.09Å	1.10Å
C13	H13B	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C8	H8B	sing	1.09Å	1.10Å
N7	HN7	sing	0.97Å	1.00Å
N7	HN7A	sing	0.97Å	1.00Å
N9	HN9	sing	0.97Å	1.00Å
N9	HN9A	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C21	C20	C25	120.0°	119.9°
C20	C21	C22	119.0°	120.1°
C21	C20	H20	120.0°	120.1°
C20	C21	H21	120.5°	119.9°
C20	C25	C24	121.4°	119.8°
C20	C25	C18	118.2°	120.1°
C25	C20	H20	120.0°	120.1°
C21	C22	C23	121.5°	120.2°
C22	C21	H21	120.5°	119.9°
C21	C22	H22	119.2°	119.9°
C22	C23	C24	118.8°	120.2°
C23	C22	H22	119.3°	119.9°
C22	C23	H23	120.6°	119.9°
C23	C24	C25	119.4°	119.8°
C24	C23	H23	120.6°	119.9°
C23	C24	H24	120.3°	120.1°
C24	C25	C18	120.4°	120.1°
C25	C24	H24	120.3°	120.1°
C25	C18	C19	118.8°	120.1°
C25	C18	C17	120.1°	120.1°
C19	C18	C17	121.1°	119.8°
C18	C19	C14	116.6°	120.0°
C18	C19	H19	121.7°	120.0°
C18	C17	C16	121.6°	119.9°
C18	C17	H17	119.2°	120.1°
C19	C14	C15	122.5°	120.2°
C19	C14	C12	122.3°	119.9°
C14	C19	H19	121.7°	120.0°
C17	C16	O17	122.2°	120.0°
C17	C16	C15	117.0°	120.0°
C16	C17	H17	119.2°	120.0°
O17	C16	C15	120.8°	120.0°
C16	O17	C2	116.4°	117.0°
C16	C15	C14	121.3°	120.2°
C16	C15	H15	119.3°	119.9°
O17	C2	H2	109.5°	109.5°
O17	C2	H2A	109.4°	109.5°
O17	C2	H2B	109.5°	109.5°
C15	C14	C12	115.2°	119.9°
C14	C15	H15	119.4°	119.9°
C14	C12	C13	108.1°	109.5°
C14	C12	C11	112.1°	109.5°
C14	C12	H12	112.0°	109.5°
C13	C12	C11	117.7°	109.5°
C13	C12	H12	105.6°	109.5°
C12	C13	H13	109.5°	109.5°
C12	C13	H13A	109.5°	109.5°
C12	C13	H13B	109.4°	109.5°
C12	C11	C10	175.1°	180.0°
C11	C12	H12	101.0°	109.5°
C11	C10	C6	175.4°	180.0°
C10	C6	C5	120.3°	120.9°
C10	C6	C1	120.4°	120.9°
C5	C6	C1	119.2°	118.2°
C6	C5	C8	123.7°	120.4°
C6	C5	N4	117.8°	119.1°
C6	C1	N2	117.0°	118.9°
C6	C1	N9	124.9°	120.6°
C8	C5	N4	118.5°	120.4°
C5	C8	H8	109.5°	109.4°
C5	C8	H8A	109.5°	109.5°
C5	C8	H8B	109.4°	109.5°
C5	N4	C3	122.0°	121.1°
N4	C3	N7	120.2°	119.0°
N4	C3	N2	120.8°	122.0°
N7	C3	N2	118.9°	119.0°
C3	N7	HN7	109.5°	120.0°
C3	N7	HN7A	109.5°	120.0°
C3	N2	C1	123.2°	120.8°
N2	C1	N9	118.0°	120.6°
C1	N9	HN9	109.5°	120.0°
C1	N9	HN9A	109.5°	120.0°
H2	C2	H2A	109.5°	109.5°
H2	C2	H2B	109.5°	109.5°
H2A	C2	H2B	109.5°	109.4°
H13	C13	H13A	109.5°	109.5°
H13	C13	H13B	109.5°	109.5°
H13A	C13	H13B	109.5°	109.5°
H8	C8	H8A	109.5°	109.5°
H8	C8	H8B	109.5°	109.5°
H8A	C8	H8B	109.5°	109.5°
HN7	N7	HN7A	109.4°	120.0°
HN9	N9	HN9A	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C21	C20	C25	H20	180.0°	179.8°
C20	C21	C22	H21	180.0°	180.0°
C20	C21	C22	C23	0.8°	0.0°
C21	C20	C25	C24	0.9°	0.0°
C21	C20	C25	C18	179.9°	180.0°
C20	C21	C22	H22	179.2°	180.0°
C25	C20	C21	C22	0.8°	0.0°
C20	C25	C24	C23	1.0°	0.1°
C20	C25	C24	C18	179.2°	180.0°
C20	C25	C18	C19	29.9°	180.0°
C20	C25	C18	C17	150.5°	0.3°
C25	C20	C21	H21	179.3°	180.0°
C20	C25	C24	H24	179.0°	180.0°
C21	C22	C23	H22	180.0°	179.9°
C21	C22	C23	C24	0.9°	0.0°
C22	C21	C20	H20	179.2°	179.7°
C21	C22	C23	H23	179.1°	179.9°
C22	C23	C24	H23	180.0°	179.9°
C22	C23	C24	C25	1.0°	0.1°
C23	C22	C21	H21	179.2°	180.0°
C22	C23	C24	H24	179.0°	180.0°
C23	C24	C25	H24	180.0°	179.9°
C23	C24	C25	C18	179.8°	180.0°
C24	C23	C22	H22	179.1°	179.9°
C24	C25	C18	C19	149.3°	0.0°
C24	C25	C18	C17	30.2°	179.7°
C24	C25	C20	H20	179.1°	179.8°
C25	C24	C23	H23	179.0°	180.0°
C25	C18	C19	C17	179.6°	179.7°
C25	C18	C19	C14	179.9°	180.0°
C25	C18	C17	C16	179.3°	180.0°
C18	C25	C20	H20	0.1°	0.3°
C18	C25	C24	H24	0.2°	0.0°
C25	C18	C19	H19	0.1°	0.0°
C25	C18	C17	H17	0.7°	0.0°
C18	C19	C14	H19	180.0°	180.0°
C19	C18	C17	C16	0.2°	0.3°
C18	C19	C14	C15	0.4°	0.0°
C18	C19	C14	C12	177.7°	180.0°
C19	C18	C17	H17	179.8°	179.7°
C17	C18	C19	C14	0.3°	0.3°
C18	C17	C16	H17	180.0°	180.0°
C18	C17	C16	O17	178.8°	180.0°
C18	C17	C16	C15	1.4°	0.0°
C17	C18	C19	H19	179.7°	179.7°
C19	C14	C15	C16	1.7°	0.3°
C19	C14	C15	C12	177.5°	180.0°
C19	C14	C12	C13	60.2°	120.0°
C19	C14	C12	C11	71.1°	120.0°
C19	C14	C15	H15	178.3°	180.0°
C19	C14	C12	H12	176.2°	0.0°
C17	C16	O17	C15	177.3°	179.9°
C17	C16	O17	C2	166.2°	0.0°
C17	C16	C15	C14	2.1°	0.3°
C17	C16	C15	H15	177.9°	180.0°
O17	C16	C15	C14	179.6°	179.7°
O17	C16	C17	H17	1.2°	0.1°
C16	O17	C2	H2	119.9°	60.0°
C16	O17	C2	H2A	120.1°	60.1°
C16	O17	C2	H2B	0.1°	180.0°
O17	C16	C15	H15	0.4°	0.0°
C15	C16	O17	C2	16.5°	180.0°
C16	C15	C14	H15	180.0°	179.7°
C16	C15	C14	C12	179.2°	179.7°
C15	C16	C17	H17	178.6°	180.0°
O17	C2	H2	H2A	120.0°	120.0°
O17	C2	H2	H2B	120.0°	120.1°
O17	C2	H2A	H2B	120.0°	120.0°
C15	C14	C12	C13	117.3°	60.0°
C15	C14	C12	C11	111.4°	60.0°
C15	C14	C19	H19	179.6°	180.0°
C15	C14	C12	H12	1.3°	180.0°
C14	C12	C13	C11	128.2°	120.0°
C14	C12	C13	H12	120.1°	120.0°
C14	C12	C11	H12	119.4°	120.0°
C14	C12	C11	C10	143.4°	170.3°
C12	C14	C19	H19	2.3°	0.0°
C12	C14	C15	H15	0.8°	0.0°
C14	C12	C13	H13	154.4°	180.0°
C14	C12	C13	H13A	34.4°	60.0°
C14	C12	C13	H13B	85.6°	60.0°
C13	C12	C11	H12	114.3°	120.0°
C13	C12	C11	C10	90.3°	50.3°
C12	C13	H13	H13A	120.0°	120.0°
C12	C13	H13	H13B	120.0°	120.0°
C12	C13	H13A	H13B	120.0°	120.0°
C12	C11	C10	C6	38.8°	56.9°
C11	C12	C13	H13	77.4°	60.0°
C11	C12	C13	H13A	162.6°	180.0°
C11	C12	C13	H13B	42.6°	60.0°
C11	C10	C6	C5	172.7°	47.2°
C11	C10	C6	C1	7.6°	133.1°
C10	C11	C12	H12	24.0°	69.7°
C10	C6	C5	C1	179.7°	179.7°
C10	C6	C5	C8	0.1°	0.0°
C10	C6	C5	N4	179.9°	179.9°
C10	C6	C1	N2	179.9°	179.8°
C10	C6	C1	N9	0.3°	0.1°
C6	C5	C8	N4	179.7°	180.0°
C6	C5	N4	C3	1.5°	0.0°
C5	C6	C1	N2	0.3°	0.5°
C5	C6	C1	N9	179.4°	179.7°
C6	C5	C8	H8	56.4°	90.0°
C6	C5	C8	H8A	63.6°	150.0°
C6	C5	C8	H8B	176.4°	30.0°
C1	C6	C5	C8	179.8°	179.7°
C1	C6	C5	N4	0.5°	0.3°
C6	C1	N2	C3	1.1°	0.5°
C6	C1	N2	N9	179.7°	179.7°
C6	C1	N9	HN9	145.3°	0.1°
C6	C1	N9	HN9A	94.7°	180.0°
C8	C5	N4	C3	178.8°	180.0°
C5	C8	H8	H8A	120.0°	120.0°
C5	C8	H8	H8B	120.0°	120.0°
C5	C8	H8A	H8B	120.0°	120.0°
C5	N4	C3	N7	178.4°	180.0°
C5	N4	C3	N2	2.3°	0.0°
N4	C5	C8	H8	123.3°	90.0°
N4	C5	C8	H8A	116.6°	30.0°
N4	C5	C8	H8B	3.4°	150.0°
N4	C3	N7	N2	176.2°	180.0°
N4	C3	N2	C1	2.2°	0.3°
N4	C3	N7	HN7	15.6°	0.0°
N4	C3	N7	HN7A	135.5°	180.0°
N7	C3	N2	C1	178.3°	179.7°
C3	N7	HN7	HN7A	120.0°	179.9°
C3	N2	C1	N9	178.5°	179.7°
N2	C3	N7	HN7	168.3°	179.9°
N2	C3	N7	HN7A	48.3°	0.0°
N2	C1	N9	HN9	35.1°	179.8°
N2	C1	N9	HN9A	85.0°	0.3°
C1	N9	HN9	HN9A	120.0°	179.9°
H20	C20	C21	H21	0.8°	0.3°
H21	C21	C22	H22	0.8°	0.0°
H22	C22	C23	H23	0.9°	0.0°
H23	C23	C24	H24	1.0°	0.1°
H2	C2	H2A	H2B	120.0°	120.0°
H12	C12	C13	H13	34.4°	60.0°
H12	C12	C13	H13A	85.6°	60.0°
H12	C12	C13	H13B	154.3°	NaN°
H13	C13	H13A	H13B	120.0°	120.0°
H8	C8	H8A	H8B	120.0°	120.0°

Definition date:	2008-09-15
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3EEJ