E59

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C6	sing	1.36Å	1.33Å
C2	N1	sing	1.35Å	1.32Å
C2	C3	sing	1.41Å	1.39Å
C3	C4	doub	1.36Å	1.39Å
C4	N5	sing	1.33Å	1.32Å
C4	C8	sing	1.51Å	1.50Å
C6	N5	doub	1.32Å	1.33Å
C6	S9	sing	1.76Å	1.78Å
O7	C2	doub	1.22Å	1.23Å
C10	S9	sing	1.81Å	1.78Å
C10	C11	sing	1.51Å	1.49Å
C11	C13	sing	1.47Å	1.46Å
O12	C11	doub	1.21Å	1.24Å
C13	C18	doub	1.40Å	1.39Å	Aromatic
C13	C14	sing	1.40Å	1.38Å	Aromatic
C14	C15	doub	1.38Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.39Å	Aromatic
C16	S19	sing	1.76Å	1.76Å
C17	C16	doub	1.38Å	1.38Å	Aromatic
C18	C17	sing	1.38Å	1.39Å	Aromatic
S19	O21	doub	1.42Å	1.51Å
O20	S19	doub	1.42Å	1.51Å
N22	S19	sing	1.66Å	1.73Å
N1	H1	sing	0.97Å	1.00Å
C3	H3	sing	1.08Å	1.08Å
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
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
N22	HN22	sing	0.97Å	1.00Å
N22	HN2A	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	N1	C2	121.2°	119.7°
N1	C6	N5	120.9°	121.2°
N1	C6	S9	119.1°	119.4°
C6	N1	H1	119.4°	120.1°
N1	C2	C3	119.4°	118.7°
N1	C2	O7	119.6°	120.6°
C2	N1	H1	119.4°	120.1°
C2	C3	C4	117.9°	118.9°
C3	C2	O7	121.0°	120.7°
C2	C3	H3	121.0°	120.5°
C3	C4	N5	119.8°	120.2°
C3	C4	C8	120.8°	119.9°
C4	C3	H3	121.1°	120.6°
N5	C4	C8	119.3°	119.9°
C4	N5	C6	120.8°	121.3°
C4	C8	H8	109.5°	109.5°
C4	C8	H8A	109.4°	109.5°
C4	C8	H8B	109.5°	109.5°
N5	C6	S9	120.0°	119.4°
C6	S9	C10	97.8°	100.0°
S9	C10	C11	114.1°	109.5°
S9	C10	H10	108.0°	109.5°
S9	C10	H10A	108.0°	109.5°
C10	C11	C13	112.6°	120.0°
C10	C11	O12	124.6°	120.0°
C11	C10	H10	107.9°	109.4°
C11	C10	H10A	107.9°	109.4°
C13	C11	O12	122.8°	120.0°
C11	C13	C18	117.4°	120.2°
C11	C13	C14	121.7°	120.1°
C18	C13	C14	120.9°	119.7°
C13	C18	C17	120.1°	119.8°
C13	C18	H18	120.0°	120.1°
C13	C14	C15	119.0°	119.8°
C13	C14	H14	120.5°	120.1°
C14	C15	C16	120.1°	120.2°
C15	C14	H14	120.5°	120.1°
C14	C15	H15	120.0°	119.9°
C15	C16	S19	119.7°	119.8°
C15	C16	C17	121.0°	120.3°
C16	C15	H15	120.0°	119.9°
S19	C16	C17	119.3°	119.9°
C16	S19	O21	110.3°	106.4°
C16	S19	O20	106.8°	106.4°
C16	S19	N22	107.7°	107.2°
C16	C17	C18	118.9°	120.2°
C16	C17	H17	120.6°	119.9°
C18	C17	H17	120.6°	119.9°
C17	C18	H18	120.0°	120.1°
O21	S19	O20	111.9°	123.2°
O21	S19	N22	110.9°	106.4°
O20	S19	N22	109.2°	106.4°
S19	N22	HN22	109.5°	120.0°
S19	N22	HN2A	109.4°	120.0°
H8	C8	H8A	109.5°	109.5°
H8	C8	H8B	109.5°	109.5°
H8A	C8	H8B	109.5°	109.4°
H10	C10	H10A	111.0°	109.5°
HN22	N22	HN2A	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	N1	C2	H1	180.0°	179.7°
C6	N1	C2	C3	0.4°	0.1°
N1	C6	N5	C4	0.1°	0.1°
N1	C6	N5	S9	179.9°	179.8°
C6	N1	C2	O7	180.0°	180.0°
N1	C6	S9	C10	20.9°	180.0°
N1	C2	C3	O7	179.6°	179.9°
N1	C2	C3	C4	0.3°	0.0°
C2	N1	C6	N5	0.2°	0.1°
C2	N1	C6	S9	179.8°	179.7°
N1	C2	C3	H3	179.7°	179.9°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	N5	0.1°	0.0°
C2	C3	C4	C8	179.7°	180.0°
C3	C2	N1	H1	179.6°	179.7°
C3	C4	N5	C8	179.9°	180.0°
C3	C4	N5	C6	0.0°	0.0°
C4	C3	C2	O7	179.9°	180.0°
C3	C4	C8	H8	179.9°	90.0°
C3	C4	C8	H8A	59.9°	150.0°
C3	C4	C8	H8B	60.1°	30.0°
C4	N5	C6	S9	180.0°	179.7°
N5	C4	C3	H3	179.9°	180.0°
N5	C4	C8	H8	0.0°	90.1°
N5	C4	C8	H8A	120.0°	30.0°
N5	C4	C8	H8B	120.0°	149.9°
C8	C4	N5	C6	179.8°	180.0°
C8	C4	C3	H3	0.3°	0.0°
C4	C8	H8	H8A	120.0°	120.0°
C4	C8	H8	H8B	120.0°	120.0°
C4	C8	H8A	H8B	120.0°	120.0°
N5	C6	S9	C10	159.1°	0.3°
N5	C6	N1	H1	179.7°	179.7°
C6	S9	C10	C11	79.1°	180.0°
S9	C6	N1	H1	0.2°	0.0°
C6	S9	C10	H10	40.9°	60.0°
C6	S9	C10	H10A	160.9°	60.0°
O7	C2	N1	H1	0.0°	0.4°
O7	C2	C3	H3	0.1°	0.0°
S9	C10	C11	H10	120.0°	120.0°
S9	C10	C11	H10A	120.0°	120.0°
S9	C10	C11	C13	82.3°	180.0°
S9	C10	C11	O12	98.1°	0.0°
S9	C10	H10	H10A	118.1°	120.1°
C10	C11	C13	O12	179.6°	179.9°
C10	C11	C13	C18	6.0°	180.0°
C10	C11	C13	C14	173.1°	0.2°
C11	C10	H10	H10A	118.1°	119.9°
C11	C13	C18	C14	179.2°	179.8°
C11	C13	C14	C15	179.3°	180.0°
C11	C13	C18	C17	179.3°	179.7°
C13	C11	C10	H10	157.7°	60.0°
C13	C11	C10	H10A	37.7°	60.0°
C11	C13	C14	H14	0.7°	0.0°
C11	C13	C18	H18	0.7°	0.1°
O12	C11	C13	C18	174.3°	0.1°
O12	C11	C13	C14	6.5°	179.7°
O12	C11	C10	H10	21.9°	120.1°
O12	C11	C10	H10A	141.9°	120.0°
C18	C13	C14	C15	0.2°	0.2°
C13	C18	C17	C16	0.2°	0.5°
C13	C18	C17	H18	180.0°	179.8°
C18	C13	C14	H14	179.8°	179.8°
C13	C18	C17	H17	179.8°	179.8°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	0.0°	0.0°
C14	C13	C18	C17	0.1°	0.5°
C13	C14	C15	H15	179.9°	180.0°
C14	C13	C18	H18	179.8°	179.7°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	S19	179.6°	180.0°
C14	C15	C16	C17	0.4°	0.0°
C15	C16	S19	C17	179.2°	180.0°
C15	C16	C17	C18	0.4°	0.3°
C15	C16	S19	O21	102.7°	23.6°
C15	C16	S19	O20	19.1°	156.5°
C15	C16	S19	N22	136.2°	90.0°
C16	C15	C14	H14	180.0°	180.0°
C15	C16	C17	H17	179.5°	180.0°
S19	C16	C17	C18	179.6°	179.7°
C16	S19	O21	O20	118.7°	122.9°
C16	S19	O21	N22	119.2°	114.1°
C16	S19	O20	N22	116.1°	114.1°
S19	C16	C15	H15	0.4°	0.0°
S19	C16	C17	H17	0.3°	0.0°
C16	S19	N22	HN22	180.0°	150.0°
C16	S19	N22	HN2A	60.0°	30.1°
C16	C17	C18	H17	180.0°	179.7°
C17	C16	S19	O21	78.1°	156.4°
C17	C16	S19	O20	160.1°	23.5°
C17	C16	S19	N22	43.0°	90.0°
C17	C16	C15	H15	179.6°	180.0°
C16	C17	C18	H18	179.8°	179.7°
O21	S19	O20	N22	123.1°	123.0°
O21	S19	N22	HN22	59.3°	96.4°
O21	S19	N22	HN2A	179.2°	83.5°
O20	S19	N22	HN22	64.4°	36.5°
O20	S19	N22	HN2A	55.5°	143.5°
S19	N22	HN22	HN2A	120.0°	179.9°
H8	C8	H8A	H8B	120.0°	119.9°
H14	C14	C15	H15	0.1°	0.0°
H17	C17	C18	H18	0.2°	0.0°

Definition date:	2011-06-08
Last modified:	2012-04-06
Release status:	REL
Processing site:	RCSB
Derived from:	3S8X