9K5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	N2	doub	1.32Å	1.34Å	Aromatic
C15	N3	sing	1.32Å	1.34Å	Aromatic
N2	C14	sing	1.33Å	1.36Å	Aromatic
O6	C9	sing	1.43Å	1.44Å
O4	C8	sing	1.44Å	1.44Å
O4	C11	sing	1.44Å	1.43Å
C8	C7	sing	1.53Å	1.52Å
C8	C9	sing	1.55Å	1.53Å
N3	C16	doub	1.33Å	1.35Å	Aromatic
C11	N	sing	1.46Å	1.48Å
C11	C10	sing	1.54Å	1.52Å
C14	N	sing	1.37Å	1.34Å	Aromatic
C14	C13	doub	1.41Å	1.38Å	Aromatic
C7	O3	sing	1.45Å	1.42Å
C9	C10	sing	1.55Å	1.51Å
N	C12	sing	1.36Å	1.35Å	Aromatic
C16	C13	sing	1.41Å	1.39Å	Aromatic
C16	N4	sing	1.38Å	1.43Å
C10	O5	sing	1.43Å	1.43Å
C13	N1	sing	1.35Å	1.35Å	Aromatic
O3	C6	sing	1.35Å	1.45Å
C12	N1	doub	1.30Å	1.35Å	Aromatic
O2	C6	doub	1.22Å	1.24Å
C6	C2	sing	1.48Å	1.50Å
C2	C1	doub	1.40Å	1.40Å	Aromatic
C2	C3	sing	1.40Å	1.39Å	Aromatic
C1	C	sing	1.38Å	1.40Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
C	C5	doub	1.38Å	1.40Å	Aromatic
C4	C5	sing	1.38Å	1.40Å	Aromatic
C4	S	sing	1.76Å	1.74Å
O	S	doub	1.42Å	1.44Å
S	O1	doub	1.42Å	1.44Å
C1	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
O5	H3	sing	0.97Å	0.95Å
C7	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.08Å	1.08Å
C15	H11	sing	1.08Å	1.08Å
C5	H14	sing	1.08Å	1.08Å
C	H15	sing	1.08Å	1.08Å
O6	H16	sing	0.97Å	0.95Å
N4	H17	sing	0.97Å	1.00Å
N4	H18	sing	0.97Å	1.00Å
S	F1	sing	1.61Å	1.68Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C15	N3	120.9°	122.5°
C15	N2	C14	120.3°	120.7°
N2	C15	H11	119.6°	118.8°
C15	N3	C16	120.4°	121.1°
N3	C15	H11	119.5°	118.7°
N2	C14	N	133.3°	134.9°
N2	C14	C13	119.9°	119.1°
O6	C9	C8	107.5°	110.5°
O6	C9	C10	109.0°	110.5°
O6	C9	H7	112.8°	110.6°
C9	O6	H16	109.5°	114.0°
C8	O4	C11	108.8°	105.3°
O4	C8	C7	108.7°	110.3°
O4	C8	C9	107.8°	104.8°
O4	C8	H6	110.0°	110.4°
O4	C11	N	110.1°	110.4°
O4	C11	C10	106.0°	104.8°
O4	C11	H9	109.8°	110.4°
C7	C8	C9	112.7°	110.3°
C8	C7	O3	110.0°	109.4°
C8	C7	H4	109.4°	109.5°
C8	C7	H5	109.3°	109.5°
C7	C8	H6	108.9°	110.3°
C8	C9	C10	104.0°	104.0°
C9	C8	H6	108.7°	110.5°
C8	C9	H7	111.4°	110.5°
N3	C16	C13	120.0°	118.5°
N3	C16	N4	121.3°	120.7°
N	C11	C10	113.1°	110.4°
C11	N	C14	123.5°	126.2°
C11	N	C12	127.1°	126.3°
N	C11	H9	109.1°	110.4°
C11	C10	C9	103.5°	104.1°
C11	C10	O5	111.4°	110.5°
C11	C10	H8	109.3°	110.6°
C10	C11	H9	108.5°	110.4°
N	C14	C13	106.8°	106.0°
C14	N	C12	109.3°	107.4°
C14	C13	C16	118.4°	118.2°
C14	C13	N1	108.0°	107.1°
C7	O3	C6	121.2°	117.0°
O3	C7	H4	109.4°	109.5°
O3	C7	H5	109.3°	109.5°
C9	C10	O5	112.4°	110.5°
C10	C9	H7	111.7°	110.6°
C9	C10	H8	109.5°	110.5°
N	C12	N1	108.1°	110.0°
N	C12	H10	126.0°	125.0°
C13	C16	N4	118.7°	120.8°
C16	C13	N1	133.6°	134.7°
C16	N4	H17	109.5°	120.0°
C16	N4	H18	109.4°	120.0°
C10	O5	H3	109.5°	114.0°
O5	C10	H8	110.5°	110.5°
C13	N1	C12	107.7°	109.5°
O3	C6	O2	119.9°	120.0°
O3	C6	C2	120.1°	120.0°
N1	C12	H10	126.0°	125.1°
O2	C6	C2	120.0°	120.0°
C6	C2	C1	121.1°	120.1°
C6	C2	C3	118.9°	120.2°
C1	C2	C3	120.0°	119.7°
C2	C1	C	119.9°	119.8°
C2	C1	H1	120.0°	120.1°
C2	C3	C4	119.9°	119.8°
C2	C3	H2	120.0°	120.0°
C1	C	C5	120.0°	120.2°
C	C1	H1	120.1°	120.1°
C1	C	H15	120.0°	119.9°
C3	C4	C5	120.7°	120.2°
C3	C4	S	117.2°	119.9°
C4	C3	H2	120.1°	120.1°
C	C5	C4	119.5°	120.2°
C	C5	H14	120.3°	119.9°
C5	C	H15	120.0°	119.9°
C5	C4	S	122.1°	119.9°
C4	C5	H14	120.2°	119.9°
C4	S	O	110.4°	106.4°
C4	S	O1	111.6°	106.4°
C4	S	F1	105.7°	107.2°
O	S	O1	110.4°	123.1°
O	S	F1	107.1°	106.4°
O1	S	F1	111.6°	106.4°
H4	C7	H5	109.5°	109.5°
H17	N4	H18	109.5°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C15	N3	H11	180.0°	179.3°
N2	C15	N3	C16	0.8°	1.0°
C15	N2	C14	N	179.7°	180.0°
C15	N2	C14	C13	1.0°	0.3°
N3	C15	N2	C14	0.6°	0.7°
C15	N3	C16	C13	0.7°	0.9°
C15	N3	C16	N4	179.5°	179.2°
N2	C14	N	C11	2.8°	0.0°
N2	C14	N	C13	178.8°	179.8°
N2	C14	N	C12	176.7°	180.0°
N2	C14	C13	C16	2.5°	0.2°
N2	C14	C13	N1	176.9°	179.8°
C14	N2	C15	H11	179.4°	180.0°
O6	C9	C8	O4	103.6°	142.6°
O6	C9	C8	C7	136.5°	98.6°
O6	C9	C8	C10	115.4°	118.6°
O6	C9	C8	H7	124.1°	122.7°
O6	C9	C10	C11	88.4°	118.6°
O6	C9	C10	H7	125.3°	122.8°
O6	C9	C10	O5	31.9°	0.1°
O6	C9	C8	H6	15.6°	23.7°
O6	C9	C10	H8	155.2°	122.6°
O4	C8	C7	C9	119.5°	115.3°
O4	C8	C7	H6	119.8°	122.3°
O4	C8	C9	H6	119.2°	118.9°
C8	O4	C11	N	148.1°	159.4°
C8	O4	C11	C10	25.3°	40.5°
O4	C8	C7	O3	70.6°	66.5°
O4	C8	C9	C10	11.8°	24.0°
O4	C8	C7	H4	49.5°	173.5°
O4	C8	C7	H5	169.3°	53.5°
O4	C8	C9	H7	132.3°	94.6°
C8	O4	C11	H9	91.7°	78.4°
C11	O4	C8	C7	130.9°	159.3°
C11	O4	C8	C9	8.4°	40.6°
O4	C11	N	C10	118.4°	115.4°
O4	C11	N	H9	120.6°	122.3°
O4	C11	C10	H9	117.9°	118.9°
O4	C11	N	C14	111.1°	156.5°
O4	C11	C10	C9	32.0°	24.0°
O4	C11	N	C12	68.3°	23.6°
O4	C11	C10	O5	153.1°	142.6°
C11	O4	C8	H6	110.0°	78.4°
O4	C11	C10	H8	84.5°	94.7°
C7	C8	C9	H6	120.8°	122.3°
C8	C7	O3	H4	120.1°	120.0°
C8	C7	O3	H5	120.1°	120.0°
C7	C8	C9	C10	108.1°	142.8°
C8	C7	O3	C6	168.8°	180.0°
C8	C7	H4	H5	119.8°	120.0°
C7	C8	C9	H7	12.4°	24.1°
C8	C9	C10	C11	26.0°	0.0°
C9	C8	C7	O3	48.9°	178.2°
C8	C9	C10	H7	120.3°	118.6°
C8	C9	C10	O5	146.3°	118.6°
C9	C8	C7	H4	169.0°	58.2°
C9	C8	C7	H5	71.2°	61.8°
C8	C9	C10	H8	90.4°	118.8°
C8	C9	O6	H16	180.0°	180.0°
N3	C16	C13	C14	2.3°	0.5°
N3	C16	C13	N4	179.8°	180.0°
N3	C16	C13	N1	176.9°	180.0°
C16	N3	C15	H11	179.2°	179.7°
N3	C16	N4	H17	0.0°	180.0°
N3	C16	N4	H18	120.0°	0.0°
N	C11	C10	H9	121.3°	122.3°
C11	N	C14	C12	179.5°	179.9°
C11	N	C14	C13	178.4°	179.7°
N	C11	C10	C9	152.8°	142.8°
N	C11	C10	O5	86.1°	98.6°
C11	N	C12	N1	179.2°	179.9°
N	C11	C10	H8	36.3°	24.1°
C11	N	C12	H10	0.8°	0.4°
C10	C11	N	C14	130.5°	88.1°
C11	C10	C9	O5	120.3°	118.7°
C11	C10	C9	H8	116.4°	118.8°
C10	C11	N	C12	50.1°	91.8°
C11	C10	O5	H8	121.7°	122.8°
C11	C10	O5	H3	180.0°	176.0°
C11	C10	C9	H7	146.3°	118.6°
N	C14	C13	C16	178.5°	180.0°
N	C14	C13	N1	2.1°	0.3°
C14	N	C12	N1	1.4°	0.0°
C14	N	C11	H9	9.5°	34.2°
C14	N	C12	H10	178.6°	179.7°
C13	C14	N	C12	2.1°	0.2°
C14	C13	C16	N1	179.2°	179.6°
C14	C13	C16	N4	177.9°	179.6°
C14	C13	N1	C12	1.3°	0.4°
C7	O3	C6	O2	2.1°	0.1°
C7	O3	C6	C2	179.1°	180.0°
O3	C7	H4	H5	119.8°	120.0°
O3	C7	C8	H6	169.6°	55.8°
C9	C10	O5	H8	122.6°	122.5°
C9	C10	O5	H3	64.4°	61.3°
C10	C9	C8	H6	131.1°	94.9°
C9	C10	C11	H9	85.9°	94.9°
C10	C9	O6	H16	67.9°	65.5°
N	C12	N1	C13	0.0°	0.2°
N	C12	N1	H10	180.0°	179.7°
C12	N	C11	H9	171.1°	145.8°
C16	C13	N1	C12	179.5°	180.0°
C13	C16	N4	H17	179.8°	0.0°
C13	C16	N4	H18	59.8°	180.0°
N4	C16	C13	N1	2.9°	0.0°
C16	N4	H17	H18	120.0°	180.0°
O5	C10	C9	H7	93.4°	122.7°
O5	C10	C11	H9	35.1°	23.8°
C13	N1	C12	H10	180.0°	179.9°
O3	C6	O2	C2	178.8°	179.9°
O3	C6	C2	C1	0.3°	0.1°
O3	C6	C2	C3	179.7°	180.0°
C6	O3	C7	H4	48.7°	60.0°
C6	O3	C7	H5	71.2°	60.0°
O2	C6	C2	C1	179.2°	180.0°
O2	C6	C2	C3	0.9°	0.1°
C6	C2	C1	C3	180.0°	179.9°
C6	C2	C1	C	180.0°	179.9°
C6	C2	C3	C4	179.9°	179.9°
C6	C2	C1	H1	0.0°	0.4°
C6	C2	C3	H2	0.1°	0.1°
C2	C1	C	H1	180.0°	179.7°
C1	C2	C3	C4	0.0°	0.0°
C2	C1	C	C5	0.1°	0.0°
C1	C2	C3	H2	180.0°	180.0°
C2	C1	C	H15	179.9°	179.7°
C3	C2	C1	C	0.1°	0.1°
C2	C3	C4	H2	180.0°	180.0°
C2	C3	C4	C5	0.2°	0.0°
C2	C3	C4	S	180.0°	180.0°
C3	C2	C1	H1	179.9°	179.7°
C1	C	C5	H15	180.0°	179.7°
C1	C	C5	C4	0.0°	0.0°
C1	C	C5	H14	180.0°	180.0°
C3	C4	C5	C	0.1°	0.0°
C3	C4	C5	S	179.9°	180.0°
C3	C4	S	O	60.9°	137.1°
C3	C4	S	O1	176.0°	90.0°
C3	C4	C5	H14	179.8°	179.9°
C3	C4	S	F1	54.6°	23.5°
C	C5	C4	H14	180.0°	180.0°
C	C5	C4	S	180.0°	180.0°
C5	C	C1	H1	179.9°	179.7°
C5	C4	S	O	119.2°	42.9°
C5	C4	S	O1	3.9°	90.0°
C5	C4	C3	H2	179.9°	180.0°
C4	C5	C	H15	180.0°	179.7°
C5	C4	S	F1	125.3°	156.5°
C4	S	O	O1	123.8°	122.9°
C4	S	O	F1	114.6°	114.1°
C4	S	O1	F1	118.0°	114.1°
S	C4	C3	H2	0.0°	0.0°
S	C4	C5	H14	0.0°	0.0°
O	S	O1	F1	118.9°	123.0°
H1	C1	C	H15	0.1°	0.0°
H3	O5	C10	H8	58.2°	61.2°
H4	C7	C8	H6	70.3°	64.2°
H5	C7	C8	H6	49.5°	175.8°
H6	C8	C9	H7	108.4°	146.4°
H7	C9	C10	H8	29.8°	0.2°
H7	C9	O6	H16	56.8°	57.3°
H8	C10	C11	H9	157.6°	146.5°
H14	C5	C	H15	0.0°	0.3°

Release date:	2018-02-07
Definition date:	2017-05-28
Last modified:	2018-02-02
Release status:	REL
Processing site:	EBI
Derived from:	5O49