ET5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	N4	sing	1.46Å	1.36Å
O3	S1	sing	1.52Å	1.55Å
N4	C10	sing	1.47Å	1.49Å
O5	S1	doub	1.42Å	1.48Å
O6	S1	doub	1.42Å	1.48Å
S1	O4	sing	1.52Å	1.48Å
C13	O8	doub	1.21Å	1.23Å
C13	N1	sing	1.35Å	1.34Å
C1	C10	sing	1.53Å	1.52Å
C1	N1	sing	1.47Å	1.45Å
C10	C9	sing	1.50Å	1.50Å
N1	C7	sing	1.47Å	1.46Å
C12	C11	doub	1.36Å	1.39Å	Aromatic
C12	N5	sing	1.34Å	1.36Å	Aromatic
C9	C11	sing	1.47Å	1.49Å
C9	C8	doub	1.32Å	1.34Å
C11	O7	sing	1.35Å	1.37Å	Aromatic
N5	C3	doub	1.30Å	1.36Å	Aromatic
C7	C8	sing	1.50Å	1.51Å
C7	C2	sing	1.53Å	1.53Å
N3	C2	sing	1.47Å	1.49Å
O7	C3	sing	1.34Å	1.38Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.08Å	1.08Å
C7	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.08Å	1.08Å
N3	H11	sing	1.01Å	1.00Å
N3	H12	sing	1.01Å	1.00Å
N4	H14	sing	1.01Å	1.00Å
O4	H13	sing	0.97Å	0.95Å
C13	OXT	sing	1.35Å	58.63Å
OXT	H10	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N4	O3	S1	123.9°	114.0°
O3	N4	C10	111.8°	111.0°
O3	N4	H14	108.9°	111.0°
O3	S1	O5	109.3°	106.4°
O3	S1	O6	109.3°	106.4°
O3	S1	O4	111.9°	107.3°
N4	C10	C1	110.8°	109.3°
N4	C10	C9	110.8°	109.3°
N4	C10	H8	109.9°	109.2°
C10	N4	H14	108.9°	111.0°
O5	S1	O6	109.3°	123.1°
O5	S1	O4	108.4°	106.4°
O6	S1	O4	108.4°	106.4°
S1	O4	H13	109.5°	114.0°
O8	C13	N1	125.9°	120.0°
O8	C13	OXT	141.9°	120.0°
C13	N1	C1	124.4°	121.3°
C13	N1	C7	124.2°	121.3°
N1	C13	OXT	91.9°	120.0°
C10	C1	N1	102.5°	108.0°
C1	C10	C9	106.0°	110.4°
C10	C1	H1	111.2°	109.8°
C10	C1	H2	111.2°	109.8°
C1	C10	H8	109.4°	109.3°
C1	N1	C7	111.3°	117.4°
N1	C1	H1	111.2°	109.7°
N1	C1	H2	111.2°	109.8°
C10	C9	C11	117.7°	117.9°
C10	C9	C8	121.6°	124.4°
C9	C10	H8	109.8°	109.2°
N1	C7	C8	109.3°	109.1°
N1	C7	C2	107.0°	109.6°
N1	C7	H6	111.3°	109.5°
C11	C12	N5	105.0°	107.5°
C12	C11	C9	132.2°	126.7°
C12	C11	O7	111.4°	106.8°
C11	C12	H9	127.5°	126.2°
C12	N5	C3	109.7°	109.0°
N5	C12	H9	127.5°	126.3°
C11	C9	C8	120.7°	117.8°
C9	C11	O7	116.3°	126.6°
C9	C8	C7	120.7°	123.3°
C9	C8	H7	119.6°	118.3°
C11	O7	C3	104.4°	107.7°
N5	C3	O7	109.3°	109.1°
N5	C3	H5	125.3°	125.5°
C8	C7	C2	108.5°	109.5°
C8	C7	H6	110.4°	109.5°
C7	C8	H7	119.6°	118.3°
C7	C2	N3	113.5°	109.5°
C7	C2	H3	108.5°	109.5°
C7	C2	H4	108.5°	109.5°
C2	C7	H6	110.2°	109.6°
N3	C2	H3	108.4°	109.5°
N3	C2	H4	108.5°	109.5°
C2	N3	H11	109.5°	111.0°
C2	N3	H12	109.5°	111.0°
O7	C3	H5	125.3°	125.4°
H1	C1	H2	109.5°	109.7°
H3	C2	H4	109.5°	109.4°
H11	N3	H12	109.4°	111.1°
C13	OXT	H10	90.0°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	N4	C10	H14	120.4°	124.0°
N4	O3	S1	O5	61.2°	171.5°
N4	O3	S1	O6	179.1°	38.6°
N4	O3	S1	O4	59.0°	75.0°
O3	N4	C10	C1	172.2°	150.0°
O3	N4	C10	C9	70.3°	89.0°
O3	N4	C10	H8	51.2°	30.5°
S1	O3	N4	C10	117.1°	180.0°
O3	S1	O5	O6	119.7°	122.9°
O3	S1	O5	O4	122.3°	114.1°
O3	S1	O6	O4	122.3°	114.1°
S1	O3	N4	H14	122.5°	56.0°
O3	S1	O4	H13	120.7°	180.0°
N4	C10	C1	C9	120.3°	120.3°
N4	C10	C1	H8	121.3°	119.5°
N4	C10	C1	N1	55.9°	166.0°
N4	C10	C9	H8	121.6°	119.4°
N4	C10	C9	C11	94.3°	40.7°
N4	C10	C9	C8	84.1°	139.2°
N4	C10	C1	H1	174.8°	46.4°
N4	C10	C1	H2	62.9°	74.4°
O5	S1	O6	O4	118.0°	123.0°
O5	S1	O4	H13	0.0°	66.5°
O6	S1	O4	H13	118.6°	66.4°
O8	C13	N1	OXT	175.5°	180.0°
O8	C13	N1	C1	154.8°	174.6°
O8	C13	N1	C7	22.9°	5.7°
O8	C13	OXT	H10	90.0°	174.7°
C13	N1	C1	C10	100.9°	117.3°
C13	N1	C1	C7	177.9°	179.7°
C13	N1	C7	C8	126.9°	136.4°
C13	N1	C7	C2	115.7°	16.5°
C13	N1	C1	H1	140.2°	123.0°
C13	N1	C1	H2	17.9°	2.4°
C13	N1	C7	H6	4.7°	103.7°
N1	C13	OXT	H10	90.0°	5.3°
C10	C1	N1	H1	118.9°	119.7°
C10	C1	N1	H2	118.9°	119.7°
C1	C10	C9	H8	118.1°	120.3°
C10	C1	N1	C7	77.0°	62.4°
C1	C10	C9	C11	145.5°	161.0°
C1	C10	C9	C8	36.1°	18.9°
C10	C1	H1	H2	123.2°	120.8°
C1	C10	N4	H14	51.9°	26.1°
N1	C1	C10	C9	64.4°	45.7°
C1	N1	C7	C8	51.0°	43.3°
C1	N1	C7	C2	66.4°	163.2°
N1	C1	H1	H2	123.3°	120.7°
C1	N1	C7	H6	173.2°	76.6°
N1	C1	C10	H8	177.3°	74.5°
C1	N1	C13	OXT	29.8°	5.4°
C10	C9	C11	C12	1.6°	115.1°
C10	C9	C11	C8	178.4°	179.9°
C10	C9	C11	O7	179.1°	65.0°
C10	C9	C8	C7	12.3°	0.8°
C9	C10	C1	H1	54.5°	73.9°
C9	C10	C1	H2	176.7°	165.3°
C10	C9	C8	H7	167.8°	179.3°
C9	C10	N4	H14	169.3°	147.0°
N1	C7	C8	C9	17.3°	11.0°
N1	C7	C8	C2	116.4°	119.9°
N1	C7	C8	H6	122.7°	119.9°
N1	C7	C2	H6	121.1°	120.2°
N1	C7	C2	N3	62.5°	79.5°
C7	N1	C1	H1	41.9°	57.3°
C7	N1	C1	H2	164.2°	177.9°
N1	C7	C2	H3	176.9°	160.5°
N1	C7	C2	H4	58.1°	40.5°
N1	C7	C8	H7	162.8°	169.0°
C7	N1	C13	OXT	152.6°	174.3°
C11	C12	N5	H9	180.0°	179.8°
C12	C11	C9	O7	179.3°	179.9°
C12	C11	C9	C8	176.8°	64.8°
C11	C12	N5	C3	0.5°	0.1°
C12	C11	O7	C3	0.1°	0.1°
N5	C12	C11	C9	179.7°	179.9°
N5	C12	C11	O7	0.4°	0.0°
C12	N5	C3	O7	0.5°	0.2°
C12	N5	C3	H5	179.5°	180.0°
C11	C9	C8	C7	169.4°	179.2°
C9	C11	O7	C3	179.6°	180.0°
C11	C9	C8	H7	10.6°	0.8°
C11	C9	C10	H8	27.4°	78.7°
C9	C11	C12	H9	0.3°	0.0°
C8	C9	C11	O7	2.5°	115.0°
C9	C8	C7	H7	180.0°	180.0°
C9	C8	C7	C2	99.1°	130.9°
C9	C8	C7	H6	140.0°	108.8°
C8	C9	C10	H8	154.2°	101.4°
C11	O7	C3	N5	0.2°	0.2°
C11	O7	C3	H5	179.8°	180.0°
O7	C11	C12	H9	179.6°	179.8°
N5	C3	O7	H5	180.0°	179.7°
C3	N5	C12	H9	179.5°	180.0°
C8	C7	C2	H6	121.0°	120.2°
C8	C7	C2	N3	179.7°	160.8°
C8	C7	C2	H3	59.1°	40.8°
C8	C7	C2	H4	59.7°	79.1°
C7	C2	N3	H3	120.6°	120.0°
C7	C2	N3	H4	120.6°	120.0°
C7	C2	H3	H4	118.2°	120.0°
C2	C7	C8	H7	80.8°	49.1°
C7	C2	N3	H11	180.0°	56.0°
C7	C2	N3	H12	60.0°	179.9°
N3	C2	H3	H4	118.1°	120.0°
N3	C2	C7	H6	58.6°	40.7°
C2	N3	H11	H12	120.0°	124.0°
H1	C1	C10	H8	63.9°	165.8°
H2	C1	C10	H8	58.4°	45.1°
H3	C2	C7	H6	61.9°	79.3°
H3	C2	N3	H11	59.4°	64.0°
H3	C2	N3	H12	179.4°	60.1°
H4	C2	C7	H6	179.3°	160.7°
H4	C2	N3	H11	59.4°	176.1°
H4	C2	N3	H12	60.6°	59.9°
H6	C7	C8	H7	40.0°	71.1°
H8	C10	N4	H14	69.1°	93.5°

Release date:	2019-05-22
Definition date:	2018-04-11
Last modified:	2019-05-17
Release status:	REL
Processing site:	EBI
Derived from:	6G9S