EKH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C9	sing	1.43Å	1.43Å
CL	C10	sing	1.74Å	1.73Å
C9	C8	sing	1.53Å	1.50Å
C4	C10	doub	1.34Å	1.35Å	Aromatic
C4	N2	sing	1.37Å	1.38Å	Aromatic
C10	C2	sing	1.46Å	1.42Å	Aromatic
C8	O3	sing	1.44Å	1.44Å
C8	C7	sing	1.54Å	1.52Å
O3	C5	sing	1.44Å	1.41Å
C7	O1	sing	1.43Å	1.43Å
C7	C6	sing	1.55Å	1.52Å
N2	C5	sing	1.47Å	1.46Å
N2	C3	sing	1.37Å	1.37Å	Aromatic
C2	C3	doub	1.41Å	1.41Å	Aromatic
C2	C	sing	1.40Å	1.41Å	Aromatic
N3	C	sing	1.38Å	1.34Å
C5	C6	sing	1.55Å	1.53Å
C3	N1	sing	1.33Å	1.34Å	Aromatic
C	N	doub	1.33Å	1.35Å	Aromatic
C6	O2	sing	1.43Å	1.43Å
N1	C1	doub	1.32Å	1.34Å	Aromatic
N	C1	sing	1.32Å	1.34Å	Aromatic
N3	H1	sing	0.97Å	1.00Å
N3	H2	sing	0.97Å	1.00Å
C4	H3	sing	1.08Å	1.08Å
C1	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C9	H8	sing	1.09Å	1.10Å
O	H9	sing	0.97Å	0.95Å
C7	H10	sing	1.09Å	1.10Å
O1	H11	sing	0.97Å	0.95Å
C6	H12	sing	1.09Å	1.10Å
O2	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C9	C8	113.3°	109.4°
O	C9	H7	108.5°	109.4°
O	C9	H8	108.5°	109.5°
C9	O	H9	109.5°	114.0°
CL	C10	C4	125.1°	126.6°
CL	C10	C2	125.2°	126.6°
C9	C8	O3	109.9°	109.8°
C9	C8	C7	115.9°	109.9°
C9	C8	H6	108.8°	110.0°
C8	C9	H7	108.5°	109.4°
C8	C9	H8	108.5°	109.5°
C10	C4	N2	108.5°	109.8°
C4	C10	C2	109.7°	106.8°
C10	C4	H3	125.8°	125.1°
C4	N2	C5	126.8°	125.0°
C4	N2	C3	108.3°	110.0°
N2	C4	H3	125.7°	125.1°
C10	C2	C3	104.7°	106.2°
C10	C2	C	138.7°	135.0°
O3	C8	C7	104.1°	107.3°
C8	O3	C5	110.4°	106.9°
O3	C8	H6	109.6°	109.9°
C8	C7	O1	110.1°	110.5°
C8	C7	C6	101.8°	104.2°
C7	C8	H6	108.5°	109.9°
C8	C7	H10	109.8°	110.5°
O3	C5	N2	108.5°	110.6°
O3	C5	C6	106.6°	103.5°
O3	C5	H5	110.2°	110.8°
O1	C7	C6	114.0°	110.5°
O1	C7	H10	111.0°	110.5°
C7	O1	H11	109.5°	113.9°
C7	C6	C5	101.5°	102.1°
C7	C6	O2	114.1°	110.9°
C6	C7	H10	109.8°	110.6°
C7	C6	H12	110.9°	111.0°
C5	N2	C3	124.8°	125.0°
N2	C5	C6	113.4°	110.6°
N2	C5	H5	109.5°	110.6°
N2	C3	C2	108.8°	107.2°
N2	C3	N1	126.5°	134.3°
C3	C2	C	116.7°	118.7°
C2	C3	N1	124.6°	118.5°
C2	C	N3	122.4°	120.9°
C2	C	N	118.8°	118.3°
N3	C	N	118.8°	120.8°
C	N3	H1	109.5°	120.0°
C	N3	H2	109.5°	120.0°
C5	C6	O2	106.9°	110.9°
C6	C5	H5	108.6°	110.6°
C5	C6	H12	110.7°	110.9°
C3	N1	C1	113.2°	120.8°
C	N	C1	118.2°	121.0°
O2	C6	H12	112.2°	110.8°
C6	O2	H13	109.5°	114.0°
N1	C1	N	128.4°	122.7°
N1	C1	H4	115.8°	118.7°
N	C1	H4	115.8°	118.6°
H1	N3	H2	109.4°	120.1°
H7	C9	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C9	C8	H7	120.5°	119.9°
O	C9	C8	H8	120.5°	120.0°
O	C9	C8	O3	65.4°	66.5°
O	C9	C8	C7	52.2°	175.7°
O	C9	C8	H6	174.7°	54.6°
O	C9	H7	H8	118.3°	120.0°
CL	C10	C4	C2	179.5°	179.7°
CL	C10	C4	N2	178.5°	180.0°
CL	C10	C2	C3	178.8°	180.0°
CL	C10	C2	C	1.7°	0.0°
CL	C10	C4	H3	1.4°	0.0°
C9	C8	O3	C7	124.7°	119.4°
C9	C8	O3	H6	119.4°	121.2°
C9	C8	C7	H6	122.6°	121.2°
C9	C8	O3	C5	144.3°	145.9°
C9	C8	C7	O1	82.1°	119.9°
C9	C8	C7	C6	156.7°	121.4°
C8	C9	H7	H8	118.3°	120.1°
C8	C9	O	H9	180.0°	180.0°
C9	C8	C7	H10	40.4°	2.6°
C10	C4	N2	H3	180.0°	179.9°
C10	C4	N2	C5	179.0°	180.0°
C10	C4	N2	C3	0.8°	0.1°
C4	C10	C2	C3	0.6°	0.3°
C4	C10	C2	C	178.9°	179.8°
N2	C4	C10	C2	0.9°	0.2°
C4	N2	C5	O3	22.1°	19.1°
C4	N2	C5	C3	179.8°	179.9°
C4	N2	C3	C2	0.4°	0.0°
C4	N2	C5	C6	96.2°	95.0°
C4	N2	C3	N1	178.9°	179.8°
C4	N2	C5	H5	142.4°	142.1°
C10	C2	C3	N2	0.1°	0.2°
C10	C2	C3	C	179.6°	180.0°
C10	C2	C	N3	1.9°	0.0°
C10	C2	C3	N1	179.5°	180.0°
C10	C2	C	N	179.6°	180.0°
C2	C10	C4	H3	179.1°	179.7°
O3	C8	C7	H6	116.6°	119.4°
O3	C8	C7	O1	157.1°	120.7°
O3	C8	C7	C6	35.9°	2.0°
C8	O3	C5	N2	117.5°	158.6°
C8	O3	C5	C6	5.0°	40.1°
C8	O3	C5	H5	122.7°	78.5°
O3	C8	C9	H7	174.0°	173.6°
O3	C8	C9	H8	55.1°	53.5°
O3	C8	C7	H10	80.3°	116.7°
C7	C8	O3	C5	19.5°	26.5°
C8	C7	O1	C6	113.7°	114.8°
C8	C7	O1	H10	121.8°	122.6°
C8	C7	C6	H10	116.3°	118.7°
C8	C7	C6	C5	37.9°	20.9°
C8	C7	C6	O2	76.6°	139.1°
C7	C8	C9	H7	68.3°	55.8°
C7	C8	C9	H8	172.7°	64.3°
C8	C7	O1	H11	180.0°	61.5°
C8	C7	C6	H12	155.5°	97.3°
O3	C5	C6	C7	27.4°	37.0°
O3	C5	N2	C6	118.3°	114.1°
O3	C5	N2	H5	120.2°	123.1°
O3	C5	N2	C3	157.7°	161.1°
O3	C5	C6	H5	118.7°	118.7°
O3	C5	C6	O2	92.5°	155.2°
C5	O3	C8	H6	96.3°	92.9°
O3	C5	C6	H12	145.1°	81.2°
O1	C7	C6	H10	125.2°	122.6°
O1	C7	C6	C5	156.4°	97.8°
O1	C7	C6	O2	41.9°	20.4°
O1	C7	C8	H6	40.5°	1.3°
O1	C7	C6	H12	85.9°	144.0°
C7	C6	C5	N2	92.0°	155.5°
C7	C6	C5	O2	119.8°	118.2°
C7	C6	C5	H12	117.7°	118.3°
C7	C6	O2	H12	127.2°	123.7°
C7	C6	C5	H5	146.1°	81.6°
C6	C7	C8	H6	80.7°	117.4°
C6	C7	O1	H11	66.3°	176.2°
C7	C6	O2	H13	180.0°	67.3°
C5	N2	C3	C2	179.4°	179.8°
N2	C5	C6	H5	121.9°	122.8°
C5	N2	C3	N1	1.2°	0.0°
N2	C5	C6	O2	148.2°	86.3°
C5	N2	C4	H3	1.0°	0.1°
N2	C5	C6	H12	25.7°	37.3°
N2	C3	C2	N1	179.4°	179.8°
N2	C3	C2	C	179.5°	179.8°
C3	N2	C5	C6	84.0°	84.9°
N2	C3	N1	C1	179.7°	179.8°
C3	N2	C4	H3	179.2°	179.8°
C3	N2	C5	H5	37.5°	38.0°
C3	C2	C	N3	177.5°	180.0°
C3	C2	C	N	0.9°	0.0°
C2	C3	N1	C1	1.0°	0.0°
C2	C	N3	N	178.4°	179.9°
C	C2	C3	N1	0.1°	0.0°
C2	C	N	C1	0.9°	0.1°
C2	C	N3	H1	178.5°	0.0°
C2	C	N3	H2	61.6°	180.0°
N3	C	N	C1	177.6°	179.9°
C	N3	H1	H2	120.0°	180.0°
C5	C6	O2	H12	121.5°	123.6°
C5	C6	C7	H10	78.3°	139.6°
C5	C6	O2	H13	68.7°	180.0°
C3	N1	C1	N	1.1°	0.1°
C3	N1	C1	H4	178.9°	180.0°
C	N	C1	N1	0.1°	0.2°
N	C	N3	H1	0.0°	179.9°
N	C	N3	H2	120.0°	0.1°
C	N	C1	H4	179.9°	180.0°
O2	C6	C5	H5	26.2°	36.6°
O2	C6	C7	H10	167.1°	102.2°
N1	C1	N	H4	180.0°	179.9°
H5	C5	C6	H12	96.2°	160.1°
H6	C8	C9	H7	54.1°	65.3°
H6	C8	C9	H8	64.8°	174.6°
H6	C8	C7	H10	163.0°	123.8°
H7	C9	O	H9	59.5°	60.1°
H8	C9	O	H9	59.5°	59.9°
H10	C7	O1	H11	58.2°	61.1°
H10	C7	C6	H12	39.3°	21.4°
H12	C6	O2	H13	52.9°	56.4°

Release date:	2018-04-18
Definition date:	2018-03-24
Last modified:	2018-04-13
Release status:	REL
Processing site:	EBI
Derived from:	6G36