S0K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C13	sing	1.53Å	1.51Å
C8	N3	sing	1.47Å	1.45Å
O16	C13	sing	1.43Å	1.44Å
O16	C12	sing	1.43Å	1.42Å
C4	C9	doub	1.38Å	1.37Å	Aromatic
C4	C1	sing	1.39Å	1.38Å	Aromatic
C9	C11	sing	1.38Å	1.38Å	Aromatic
C7	N3	sing	1.47Å	1.45Å
C7	C12	sing	1.53Å	1.49Å
N3	C1	sing	1.40Å	1.39Å
C1	C2	doub	1.39Å	1.38Å	Aromatic
C11	C6	doub	1.38Å	1.37Å	Aromatic
O15	C10	doub	1.22Å	1.24Å
C2	C6	sing	1.39Å	1.38Å	Aromatic
C2	N5	sing	1.40Å	1.41Å
C10	N5	sing	1.35Å	1.37Å
C10	C14	sing	1.47Å	1.42Å
C14	C18	doub	1.36Å	1.38Å	Aromatic
C14	C17	sing	1.44Å	1.43Å	Aromatic
C18	S20	sing	1.70Å	1.73Å	Aromatic
C17	C19	doub	1.33Å	1.39Å	Aromatic
S20	C19	sing	1.76Å	1.74Å	Aromatic
C9	H1	sing	1.08Å	1.08Å
C11	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C17	H5	sing	1.08Å	1.08Å
C19	H6	sing	1.08Å	1.08Å
C18	H7	sing	1.08Å	1.08Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C13	H14	sing	1.09Å	1.10Å
C13	H15	sing	1.09Å	1.10Å
N5	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C8	N3	104.1°	109.2°
C8	C13	O16	109.1°	109.3°
C13	C8	H10	110.8°	109.4°
C13	C8	H11	110.8°	109.5°
C8	C13	H14	109.6°	109.5°
C8	C13	H15	109.5°	109.5°
C8	N3	C7	119.7°	110.8°
C8	N3	C1	113.3°	111.0°
N3	C8	H10	110.8°	109.5°
N3	C8	H11	110.8°	109.5°
C13	O16	C12	117.4°	113.7°
O16	C13	H14	109.6°	109.5°
O16	C13	H15	109.6°	109.5°
O16	C12	C7	106.4°	109.3°
O16	C12	H12	110.2°	109.5°
O16	C12	H13	110.2°	109.5°
C9	C4	C1	119.6°	120.0°
C4	C9	C11	119.8°	120.2°
C4	C9	H1	120.1°	119.9°
C9	C4	H3	120.2°	120.0°
C4	C1	N3	119.5°	120.1°
C4	C1	C2	121.0°	119.8°
C1	C4	H3	120.2°	120.0°
C9	C11	C6	120.7°	120.2°
C11	C9	H1	120.1°	119.9°
C9	C11	H2	119.7°	119.9°
N3	C7	C12	104.4°	109.2°
C7	N3	C1	110.2°	111.0°
N3	C7	H8	110.7°	109.6°
N3	C7	H9	110.7°	109.5°
C12	C7	H8	110.7°	109.5°
C12	C7	H9	110.7°	109.5°
C7	C12	H12	110.2°	109.5°
C7	C12	H13	110.2°	109.5°
N3	C1	C2	119.5°	120.1°
C1	C2	C6	118.8°	119.8°
C1	C2	N5	121.1°	120.1°
C11	C6	C2	120.2°	120.0°
C6	C11	H2	119.6°	119.9°
C11	C6	H4	119.9°	120.0°
O15	C10	N5	127.2°	120.0°
O15	C10	C14	122.1°	120.0°
C6	C2	N5	120.1°	120.1°
C2	C6	H4	119.9°	120.1°
C2	N5	C10	119.0°	120.0°
C2	N5	H16	120.5°	119.9°
N5	C10	C14	110.6°	120.0°
C10	N5	H16	120.5°	120.1°
C10	C14	C18	121.2°	123.5°
C10	C14	C17	127.3°	123.5°
C18	C14	C17	111.5°	113.1°
C14	C18	S20	113.1°	110.8°
C14	C18	H7	123.5°	124.6°
C14	C17	C19	112.8°	113.1°
C14	C17	H5	123.6°	123.5°
C18	S20	C19	90.9°	92.4°
S20	C18	H7	123.4°	124.6°
C17	C19	S20	111.7°	110.6°
C19	C17	H5	123.6°	123.5°
C17	C19	H6	124.1°	124.7°
S20	C19	H6	124.1°	124.7°
H8	C7	H9	109.5°	109.6°
H10	C8	H11	109.5°	109.6°
H12	C12	H13	109.5°	109.5°
H14	C13	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C8	N3	H10	119.1°	119.9°
C13	C8	N3	H11	119.1°	120.0°
C8	C13	O16	H14	120.0°	119.9°
C8	C13	O16	H15	119.9°	119.9°
C8	C13	O16	C12	59.2°	58.7°
C13	C8	N3	C7	58.8°	58.6°
C13	C8	N3	C1	168.4°	177.6°
C13	C8	H10	H11	122.5°	120.1°
C8	C13	H14	H15	120.1°	120.0°
N3	C8	C13	O16	49.3°	56.8°
C8	N3	C1	C4	105.9°	63.6°
C8	N3	C7	C1	134.0°	123.8°
C8	N3	C7	C12	63.5°	58.6°
C8	N3	C1	C2	74.0°	116.9°
C8	N3	C7	H8	55.6°	178.6°
C8	N3	C7	H9	177.3°	61.3°
N3	C8	H10	H11	122.5°	120.2°
N3	C8	C13	H14	70.7°	63.1°
N3	C8	C13	H15	169.3°	176.8°
C13	O16	C12	C7	62.6°	58.7°
O16	C13	C8	H10	69.8°	63.1°
O16	C13	C8	H11	168.4°	176.8°
C13	O16	C12	H12	57.0°	178.6°
C13	O16	C12	H13	177.9°	61.3°
O16	C13	H14	H15	120.2°	120.1°
O16	C12	C7	N3	56.9°	56.8°
O16	C12	C7	H12	119.5°	119.9°
O16	C12	C7	H13	119.5°	120.0°
O16	C12	C7	H8	62.3°	176.8°
O16	C12	C7	H9	176.1°	63.1°
O16	C12	H12	H13	121.4°	120.1°
C12	O16	C13	H14	60.7°	61.3°
C12	O16	C13	H15	179.2°	178.6°
C9	C4	C1	H3	180.0°	179.9°
C4	C9	C11	H1	180.0°	179.8°
C9	C4	C1	N3	179.5°	180.0°
C9	C4	C1	C2	0.4°	0.6°
C4	C9	C11	C6	0.2°	0.3°
C4	C9	C11	H2	179.8°	179.7°
C1	C4	C9	C11	0.5°	0.0°
C4	C1	N3	C7	31.3°	60.0°
C4	C1	N3	C2	179.9°	179.5°
C4	C1	C2	C6	0.0°	0.8°
C4	C1	C2	N5	180.0°	180.0°
C1	C4	C9	H1	179.6°	179.7°
C9	C11	C6	H2	180.0°	180.0°
C9	C11	C6	C2	0.2°	0.0°
C11	C9	C4	H3	179.5°	180.0°
C9	C11	C6	H4	179.8°	180.0°
N3	C7	C12	H8	119.2°	120.0°
N3	C7	C12	H9	119.2°	119.9°
C7	N3	C1	C2	148.8°	119.4°
N3	C7	H8	H9	122.4°	120.1°
C7	N3	C8	H10	60.3°	61.3°
C7	N3	C8	H11	178.0°	178.6°
N3	C7	C12	H12	62.6°	176.7°
N3	C7	C12	H13	176.4°	63.2°
C12	C7	N3	C1	162.4°	177.6°
C12	C7	H8	H9	122.3°	120.1°
C7	C12	H12	H13	121.4°	120.1°
N3	C1	C2	C6	179.9°	179.7°
N3	C1	C2	N5	0.1°	0.5°
N3	C1	C4	H3	0.5°	0.0°
C1	N3	C7	H8	78.4°	57.6°
C1	N3	C7	H9	43.2°	62.5°
C1	N3	C8	H10	72.4°	62.5°
C1	N3	C8	H11	49.3°	57.7°
C1	C2	C6	C11	0.3°	0.5°
C1	C2	C6	N5	180.0°	179.2°
C1	C2	N5	C10	125.4°	154.4°
C2	C1	C4	H3	179.6°	179.5°
C1	C2	C6	H4	179.7°	179.5°
C1	C2	N5	H16	54.6°	25.6°
C11	C6	C2	H4	180.0°	180.0°
C11	C6	C2	N5	179.7°	179.7°
C6	C11	C9	H1	179.8°	180.0°
O15	C10	N5	C2	7.6°	5.5°
O15	C10	N5	C14	176.0°	180.0°
O15	C10	C14	C18	11.1°	180.0°
O15	C10	C14	C17	167.1°	0.2°
O15	C10	N5	H16	172.5°	174.5°
C6	C2	N5	C10	54.6°	24.8°
C2	C6	C11	H2	179.8°	180.0°
C6	C2	N5	H16	125.4°	155.1°
C2	N5	C10	H16	180.0°	180.0°
C2	N5	C10	C14	168.5°	174.5°
N5	C2	C6	H4	0.3°	0.3°
N5	C10	C14	C18	172.7°	0.0°
N5	C10	C14	C17	9.1°	179.8°
C10	C14	C18	C17	178.5°	179.8°
C10	C14	C18	S20	179.0°	180.0°
C10	C14	C17	C19	179.5°	179.7°
C10	C14	C17	H5	0.5°	0.1°
C10	C14	C18	H7	1.0°	0.3°
C14	C10	N5	H16	11.5°	5.5°
C14	C18	S20	H7	180.0°	179.8°
C18	C14	C17	C19	1.1°	0.0°
C14	C18	S20	C19	0.1°	0.3°
C18	C14	C17	H5	178.9°	179.7°
C17	C14	C18	S20	0.5°	0.2°
C14	C17	C19	H5	180.0°	179.6°
C14	C17	C19	S20	1.2°	0.3°
C14	C17	C19	H6	178.8°	179.7°
C17	C14	C18	H7	179.4°	180.0°
C18	S20	C19	C17	0.8°	0.3°
C18	S20	C19	H6	179.3°	179.7°
C17	C19	S20	H6	180.0°	180.0°
S20	C19	C17	H5	178.8°	179.9°
C19	S20	C18	H7	179.9°	179.9°
H1	C9	C11	H2	0.2°	0.0°
H1	C9	C4	H3	0.5°	0.2°
H2	C11	C6	H4	0.2°	0.0°
H5	C17	C19	H6	1.2°	0.1°
H8	C7	C12	H12	178.2°	63.3°
H8	C7	C12	H13	57.2°	56.8°
H9	C7	C12	H12	56.6°	56.9°
H9	C7	C12	H13	64.4°	177.0°
H10	C8	C13	H14	170.2°	177.0°
H10	C8	C13	H15	50.1°	56.9°
H11	C8	C13	H14	48.5°	56.8°
H11	C8	C13	H15	71.6°	63.2°

Release date:	2014-04-16
Definition date:	2013-11-07
Last modified:	2014-04-11
Release status:	REL
Processing site:	PDBJ
Derived from:	3WKD