S0B

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C5	sing	1.53Å	1.49Å
C7	C5	sing	1.54Å	1.49Å
C7	N4	sing	1.45Å	1.50Å
C5	S2	sing	1.82Å	1.81Å
N4	C1	doub	1.29Å	1.28Å
S2	C1	sing	1.77Å	1.74Å
C1	N3	sing	1.38Å	1.36Å
N3	C6	sing	1.47Å	1.44Å
C6	C9	sing	1.53Å	1.51Å
C9	C10	sing	1.51Å	1.50Å
C12	C10	doub	1.38Å	1.38Å	Aromatic
C12	C14	sing	1.38Å	1.39Å	Aromatic
C10	C11	sing	1.38Å	1.36Å	Aromatic
C14	C15	doub	1.38Å	1.36Å	Aromatic
C11	C13	doub	1.38Å	1.38Å	Aromatic
C15	C13	sing	1.38Å	1.39Å	Aromatic
C15	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C14	H3	sing	1.08Å	1.08Å
C11	H4	sing	1.08Å	1.08Å
C12	H5	sing	1.08Å	1.08Å
C7	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
C9	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
C6	H15	sing	1.09Å	1.10Å
C6	H16	sing	1.09Å	1.10Å
N3	H19	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C5	C7	107.3°	110.6°
C8	C5	S2	112.8°	110.7°
C8	C5	H9	114.6°	110.7°
C5	C8	H10	109.5°	109.5°
C5	C8	H11	109.4°	109.5°
C5	C8	H12	109.5°	109.5°
C5	C7	N4	107.3°	111.2°
C7	C5	S2	96.2°	103.3°
C5	C7	H7	110.0°	109.1°
C5	C7	H8	110.0°	109.1°
C7	C5	H9	114.7°	110.7°
C7	N4	C1	109.6°	119.8°
N4	C7	H7	110.0°	109.1°
N4	C7	H8	110.0°	109.2°
C5	S2	C1	89.5°	95.7°
S2	C5	H9	110.0°	110.6°
N4	C1	S2	112.7°	110.0°
N4	C1	N3	127.9°	125.0°
S2	C1	N3	119.4°	125.0°
C1	N3	C6	118.8°	120.0°
C1	N3	H19	120.6°	120.0°
N3	C6	C9	106.6°	109.4°
N3	C6	H15	110.2°	109.5°
N3	C6	H16	110.2°	109.5°
C6	N3	H19	120.6°	120.0°
C6	C9	C10	112.4°	109.4°
C6	C9	H13	108.7°	109.4°
C6	C9	H14	108.7°	109.4°
C9	C6	H15	110.2°	109.5°
C9	C6	H16	110.2°	109.5°
C9	C10	C12	122.3°	120.0°
C9	C10	C11	119.7°	120.0°
C10	C9	H13	108.7°	109.5°
C10	C9	H14	108.7°	109.5°
C10	C12	C14	123.5°	120.0°
C12	C10	C11	118.0°	120.0°
C10	C12	H5	118.2°	120.1°
C12	C14	C15	118.3°	120.0°
C12	C14	H3	120.9°	120.0°
C14	C12	H5	118.2°	119.9°
C10	C11	C13	118.7°	120.0°
C10	C11	H4	120.6°	120.0°
C14	C15	C13	118.0°	120.0°
C14	C15	H1	121.0°	120.0°
C15	C14	H3	120.8°	120.0°
C11	C13	C15	123.5°	120.0°
C11	C13	H2	118.2°	119.9°
C13	C11	H4	120.7°	120.0°
C13	C15	H1	121.0°	120.0°
C15	C13	H2	118.3°	120.0°
H7	C7	H8	109.5°	109.0°
H10	C8	H11	109.5°	109.5°
H10	C8	H12	109.5°	109.5°
H11	C8	H12	109.5°	109.4°
H13	C9	H14	109.5°	109.5°
H15	C6	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C5	C7	S2	116.2°	118.5°
C8	C5	C7	H9	128.5°	123.1°
C8	C5	C7	N4	164.8°	118.5°
C8	C5	S2	H9	129.3°	123.1°
C8	C5	S2	C1	152.7°	118.3°
C8	C5	C7	H7	45.1°	2.0°
C8	C5	C7	H8	75.6°	121.1°
C5	C8	H10	H11	120.0°	120.0°
C5	C8	H10	H12	120.0°	120.0°
C5	C8	H11	H12	120.0°	120.0°
C5	C7	N4	H7	119.6°	120.5°
C5	C7	N4	H8	119.7°	120.5°
C7	C5	S2	H9	119.1°	118.5°
C5	C7	N4	C1	34.8°	0.2°
C7	C5	S2	C1	41.1°	0.1°
C5	C7	H7	H8	121.0°	119.1°
C7	C5	C8	H10	180.0°	60.0°
C7	C5	C8	H11	60.0°	180.0°
C7	C5	C8	H12	60.0°	60.0°
N4	C7	C5	S2	48.6°	0.0°
C7	N4	C1	S2	0.3°	0.3°
C7	N4	C1	N3	179.9°	180.0°
N4	C7	H7	H8	121.0°	119.1°
N4	C7	C5	H9	66.8°	118.5°
C5	S2	C1	N4	26.1°	0.2°
C5	S2	C1	N3	153.5°	180.0°
S2	C5	C7	H7	71.1°	120.5°
S2	C5	C7	H8	168.3°	120.5°
S2	C5	C8	H10	75.4°	53.9°
S2	C5	C8	H11	164.6°	66.2°
S2	C5	C8	H12	44.6°	173.9°
N4	C1	S2	N3	179.6°	179.8°
N4	C1	N3	C6	48.1°	0.0°
C1	N4	C7	H7	84.8°	120.3°
C1	N4	C7	H8	154.5°	120.6°
N4	C1	N3	H19	131.9°	180.0°
S2	C1	N3	C6	132.3°	179.7°
C1	S2	C5	H9	78.0°	118.6°
S2	C1	N3	H19	47.7°	0.3°
C1	N3	C6	H19	180.0°	180.0°
C1	N3	C6	C9	174.5°	180.0°
C1	N3	C6	H15	65.9°	60.0°
C1	N3	C6	H16	55.0°	60.0°
N3	C6	C9	H15	119.5°	120.0°
N3	C6	C9	H16	119.6°	120.0°
N3	C6	C9	C10	161.0°	180.0°
N3	C6	C9	H13	40.5°	60.0°
N3	C6	C9	H14	78.6°	60.0°
N3	C6	H15	H16	121.3°	120.0°
C6	C9	C10	H13	120.4°	120.0°
C6	C9	C10	H14	120.4°	119.9°
C6	C9	C10	C12	71.9°	90.0°
C6	C9	C10	C11	109.2°	91.0°
C6	C9	H13	H14	118.6°	119.9°
C9	C6	H15	H16	121.3°	120.0°
C9	C6	N3	H19	5.5°	0.0°
C9	C10	C12	C11	178.9°	179.0°
C9	C10	C12	C14	179.5°	180.0°
C9	C10	C11	C13	179.7°	179.6°
C9	C10	C11	H4	0.3°	0.3°
C9	C10	C12	H5	0.5°	1.0°
C10	C9	H13	H14	118.7°	120.1°
C10	C9	C6	H15	79.5°	60.0°
C10	C9	C6	H16	41.4°	60.0°
C10	C12	C14	H5	180.0°	179.0°
C10	C12	C14	C15	0.4°	0.7°
C12	C10	C11	C13	0.7°	0.6°
C10	C12	C14	H3	179.6°	179.4°
C12	C10	C11	H4	179.2°	179.4°
C12	C10	C9	H13	48.5°	150.0°
C12	C10	C9	H14	167.7°	29.9°
C14	C12	C10	C11	0.6°	0.9°
C12	C14	C15	H3	180.0°	179.9°
C12	C14	C15	C13	0.3°	0.1°
C12	C14	C15	H1	179.7°	179.7°
C10	C11	C13	H4	180.0°	180.0°
C10	C11	C13	C15	0.8°	0.0°
C10	C11	C13	H2	179.2°	180.0°
C11	C10	C12	H5	179.4°	180.0°
C11	C10	C9	H13	130.4°	29.0°
C11	C10	C9	H14	11.2°	149.1°
C14	C15	C13	C11	0.5°	0.3°
C14	C15	C13	H1	180.0°	179.8°
C14	C15	C13	H2	179.4°	179.8°
C15	C14	C12	H5	179.6°	179.7°
C11	C13	C15	H2	180.0°	180.0°
C11	C13	C15	H1	179.4°	179.9°
C13	C15	C14	H3	179.6°	180.0°
C15	C13	C11	H4	179.2°	180.0°
H1	C15	C13	H2	0.6°	0.0°
H1	C15	C14	H3	0.4°	0.2°
H2	C13	C11	H4	0.8°	0.1°
H3	C14	C12	H5	0.4°	0.3°
H7	C7	C5	H9	173.6°	121.1°
H8	C7	C5	H9	52.9°	2.0°
H9	C5	C8	H10	51.5°	177.0°
H9	C5	C8	H11	68.5°	56.9°
H9	C5	C8	H12	171.5°	63.0°
H10	C8	H11	H12	120.0°	120.0°
H13	C9	C6	H15	160.1°	180.0°
H13	C9	C6	H16	79.0°	60.0°
H14	C9	C6	H15	41.0°	59.9°
H14	C9	C6	H16	161.9°	180.0°
H15	C6	N3	H19	114.1°	120.0°
H16	C6	N3	H19	125.0°	120.0°

Release date:	2014-04-16
Definition date:	2013-11-06
Last modified:	2014-04-11
Release status:	REL
Processing site:	PDBJ
Derived from:	3WK6