EKK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C	sing	1.43Å	1.42Å
BR	C6	sing	1.89Å	1.88Å
C	C1	sing	1.53Å	1.51Å
C5	C6	doub	1.34Å	1.36Å	Aromatic
C5	N	sing	1.37Å	1.37Å	Aromatic
C6	C7	sing	1.46Å	1.42Å	Aromatic
C1	O	sing	1.44Å	1.44Å
C1	C2	sing	1.54Å	1.52Å
O	C4	sing	1.44Å	1.42Å
N	C4	sing	1.46Å	1.46Å
N	C10	sing	1.37Å	1.37Å	Aromatic
C2	O2	sing	1.43Å	1.43Å
C2	C3	sing	1.55Å	1.53Å
C7	C8	doub	1.40Å	1.41Å	Aromatic
C7	C10	sing	1.41Å	1.40Å	Aromatic
N1	C8	sing	1.38Å	1.33Å
C4	C3	sing	1.55Å	1.53Å
C8	N2	sing	1.33Å	1.35Å	Aromatic
C10	N3	doub	1.33Å	1.34Å	Aromatic
C3	O1	sing	1.43Å	1.42Å
N2	C9	doub	1.32Å	1.33Å	Aromatic
N3	C9	sing	1.32Å	1.33Å	Aromatic
O3	H1	sing	0.97Å	0.95Å
C4	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.08Å	1.08Å
N1	H4	sing	0.97Å	1.00Å
N1	H5	sing	0.97Å	1.00Å
C9	H6	sing	1.08Å	1.08Å
C3	H7	sing	1.09Å	1.10Å
O1	H8	sing	0.97Å	0.95Å
C2	H9	sing	1.09Å	1.10Å
O2	H10	sing	0.97Å	0.95Å
C1	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C	C1	112.1°	109.4°
C	O3	H1	109.5°	114.0°
O3	C	H12	108.8°	109.4°
O3	C	H13	108.9°	109.5°
BR	C6	C5	127.3°	126.6°
BR	C6	C7	124.0°	126.6°
C	C1	O	109.2°	109.9°
C	C1	C2	115.8°	109.9°
C	C1	H11	108.8°	110.0°
C1	C	H12	108.8°	109.5°
C1	C	H13	108.8°	109.5°
C6	C5	N	109.1°	109.8°
C5	C6	C7	108.6°	106.8°
C6	C5	H3	125.5°	125.1°
C5	N	C4	126.0°	124.9°
C5	N	C10	108.2°	110.1°
N	C5	H3	125.5°	125.1°
C6	C7	C8	136.9°	135.1°
C6	C7	C10	105.4°	106.3°
O	C1	C2	104.5°	107.3°
C1	O	C4	110.3°	107.0°
O	C1	H11	109.7°	109.9°
C1	C2	O2	111.4°	110.5°
C1	C2	C3	102.0°	104.2°
C1	C2	H9	109.7°	110.6°
C2	C1	H11	108.7°	109.8°
O	C4	N	108.1°	110.8°
O	C4	C3	107.1°	103.5°
O	C4	H2	110.1°	110.6°
C4	N	C10	125.8°	125.0°
N	C4	C3	113.5°	110.6°
N	C4	H2	109.5°	110.5°
N	C10	C7	108.8°	107.1°
N	C10	N3	126.7°	134.3°
O2	C2	C3	112.7°	110.5°
O2	C2	H9	111.0°	110.4°
C2	O2	H10	109.5°	114.0°
C2	C3	C4	101.2°	102.1°
C2	C3	O1	113.7°	110.9°
C2	C3	H7	110.3°	111.0°
C3	C2	H9	109.6°	110.5°
C8	C7	C10	117.7°	118.6°
C7	C8	N1	123.2°	120.8°
C7	C8	N2	117.8°	118.3°
C7	C10	N3	124.6°	118.6°
N1	C8	N2	119.0°	120.8°
C8	N1	H4	109.5°	120.0°
C8	N1	H5	109.5°	120.0°
C4	C3	O1	108.9°	110.9°
C3	C4	H2	108.6°	110.6°
C4	C3	H7	110.3°	110.9°
C8	N2	C9	118.5°	121.0°
C10	N3	C9	112.5°	120.7°
O1	C3	H7	111.9°	110.8°
C3	O1	H8	109.5°	114.0°
N2	C9	N3	128.9°	122.7°
N2	C9	H6	115.6°	118.6°
N3	C9	H6	115.5°	118.7°
H4	N1	H5	109.5°	120.0°
H12	C	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C	C1	H12	120.4°	120.0°
O3	C	C1	H13	120.4°	120.0°
O3	C	C1	O	62.4°	66.5°
O3	C	C1	C2	55.1°	175.7°
O3	C	C1	H11	177.9°	54.7°
O3	C	H12	H13	118.8°	120.0°
BR	C6	C5	C7	177.4°	180.0°
BR	C6	C5	N	176.5°	180.0°
BR	C6	C7	C8	3.2°	0.0°
BR	C6	C7	C10	176.7°	180.0°
BR	C6	C5	H3	3.5°	0.3°
C	C1	O	C2	124.5°	119.4°
C	C1	O	H11	119.1°	121.2°
C	C1	C2	H11	122.8°	121.2°
C	C1	O	C4	143.8°	145.9°
C	C1	C2	O2	84.0°	119.9°
C	C1	C2	C3	155.5°	121.4°
C1	C	O3	H1	180.0°	180.0°
C	C1	C2	H9	39.4°	2.7°
C1	C	H12	H13	118.8°	120.0°
C6	C5	N	H3	180.0°	179.7°
C6	C5	N	C4	179.2°	180.0°
C6	C5	N	C10	0.6°	0.0°
C5	C6	C7	C8	179.3°	180.0°
C5	C6	C7	C10	0.8°	0.0°
N	C5	C6	C7	0.9°	0.0°
C5	N	C4	O	21.4°	19.2°
C5	N	C4	C10	179.8°	180.0°
C5	N	C10	C7	0.1°	0.0°
C5	N	C4	C3	97.2°	95.0°
C5	N	C10	N3	179.9°	180.0°
C5	N	C4	H2	141.3°	142.2°
C6	C7	C10	N	0.4°	0.0°
C6	C7	C8	C10	179.9°	180.0°
C6	C7	C8	N1	3.5°	0.0°
C6	C7	C8	N2	178.7°	180.0°
C6	C7	C10	N3	179.4°	180.0°
C7	C6	C5	H3	179.1°	179.7°
O	C1	C2	H11	117.0°	119.4°
C1	O	C4	N	117.5°	158.6°
O	C1	C2	O2	155.8°	120.7°
O	C1	C2	C3	35.3°	2.0°
C1	O	C4	C3	5.0°	40.0°
C1	O	C4	H2	122.9°	78.4°
O	C1	C2	H9	80.8°	116.7°
O	C1	C	H12	177.2°	53.5°
O	C1	C	H13	58.0°	173.5°
C2	C1	O	C4	19.3°	26.5°
C1	C2	O2	C3	114.0°	114.8°
C1	C2	O2	H9	122.7°	122.7°
C1	C2	C3	H9	116.2°	118.8°
C1	C2	C3	C4	37.2°	20.9°
C1	C2	C3	O1	79.4°	139.1°
C1	C2	C3	H7	154.0°	97.3°
C1	C2	O2	H10	180.0°	65.2°
C2	C1	C	H12	65.2°	64.3°
C2	C1	C	H13	175.6°	55.7°
O	C4	N	C3	118.6°	114.2°
O	C4	N	H2	120.0°	123.0°
O	C4	N	C10	158.4°	160.8°
O	C4	C3	C2	26.8°	37.0°
O	C4	C3	H2	118.8°	118.5°
O	C4	C3	O1	93.2°	155.2°
O	C4	C3	H7	143.6°	81.2°
C4	O	C1	H11	97.1°	92.9°
N	C4	C3	C2	92.4°	155.7°
C4	N	C10	C7	179.7°	180.0°
N	C4	C3	H2	122.0°	122.8°
C4	N	C10	N3	0.1°	0.0°
N	C4	C3	O1	147.6°	86.1°
C4	N	C5	H3	0.8°	0.3°
N	C4	C3	H7	24.4°	37.5°
N	C10	C7	C8	179.7°	180.0°
N	C10	C7	N3	179.8°	180.0°
C10	N	C4	C3	83.1°	85.0°
N	C10	N3	C9	179.2°	180.0°
C10	N	C4	H2	38.4°	37.8°
C10	N	C5	H3	179.4°	179.7°
O2	C2	C3	H9	124.2°	122.5°
O2	C2	C3	C4	156.8°	97.8°
O2	C2	C3	O1	40.2°	20.4°
O2	C2	C3	H7	86.4°	144.0°
O2	C2	C1	H11	38.7°	1.3°
C2	C3	C4	O1	120.0°	118.2°
C2	C3	C4	H7	116.8°	118.3°
C2	C3	O1	H7	125.8°	123.7°
C2	C3	C4	H2	145.6°	81.5°
C2	C3	O1	H8	180.0°	67.4°
C3	C2	O2	H10	66.0°	180.0°
C3	C2	C1	H11	81.7°	117.4°
C7	C8	N1	N2	177.8°	180.0°
C8	C7	C10	N3	0.5°	0.0°
C7	C8	N2	C9	0.7°	0.0°
C7	C8	N1	H4	177.8°	0.1°
C7	C8	N1	H5	62.2°	179.9°
C10	C7	C8	N1	176.6°	180.0°
C10	C7	C8	N2	1.2°	0.0°
C7	C10	N3	C9	0.5°	0.0°
N1	C8	N2	C9	177.2°	180.0°
C8	N1	H4	H5	120.0°	179.9°
C4	C3	O1	H7	122.2°	123.6°
C4	C3	O1	H8	68.0°	180.0°
C4	C3	C2	H9	79.1°	139.7°
C8	N2	C9	N3	0.5°	0.0°
N2	C8	N1	H4	0.0°	180.0°
N2	C8	N1	H5	120.0°	0.1°
C8	N2	C9	H6	179.5°	180.0°
C10	N3	C9	N2	1.1°	0.0°
C10	N3	C9	H6	178.9°	180.0°
O1	C3	C4	H2	25.6°	36.7°
O1	C3	C2	H9	164.4°	102.1°
N2	C9	N3	H6	180.0°	180.0°
H1	O3	C	H12	59.6°	60.0°
H1	O3	C	H13	59.6°	60.0°
H2	C4	C3	H7	97.6°	160.3°
H7	C3	O1	H8	54.2°	56.3°
H7	C3	C2	H9	37.8°	21.5°
H9	C2	O2	H10	57.3°	57.4°
H9	C2	C1	H11	162.2°	123.9°
H11	C1	C	H12	57.5°	174.6°
H11	C1	C	H13	61.7°	65.3°

Release date:	2018-04-18
Definition date:	2018-03-24
Last modified:	2018-04-13
Release status:	REL
Processing site:	EBI
Derived from:	6G35