UMK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR	C8	sing	1.89Å	1.90Å
C8	C7	sing	1.38Å	1.39Å	Aromatic
C8	C9	doub	1.38Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C10	C5	doub	1.38Å	1.39Å	Aromatic
C5	C	sing	1.51Å	1.53Å
C	O	sing	1.43Å	1.43Å
C	C4	sing	1.53Å	1.53Å
C	C1	sing	1.53Å	1.53Å
C4	C3	sing	1.53Å	1.51Å
C3	N	sing	1.47Å	1.47Å
N	C2	sing	1.47Å	1.47Å
C2	C1	sing	1.53Å	1.51Å
C7	H7	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
O	H	sing	0.97Å	0.95Å
C4	H41C	sing	1.09Å	1.10Å
C4	H42C	sing	1.09Å	1.10Å
C1	H11C	sing	1.09Å	1.10Å
C1	H12C	sing	1.09Å	1.10Å
C3	H31C	sing	1.09Å	1.10Å
C3	H32C	sing	1.09Å	1.10Å
N	HA	sing	1.01Å	1.00Å
C2	H21C	sing	1.09Å	1.10Å
C2	H22C	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR	C8	C7	119.4°	120.0°
BR	C8	C9	119.6°	120.0°
C7	C8	C9	121.0°	120.0°
C8	C7	C6	119.1°	120.0°
C8	C7	H7	120.4°	120.0°
C8	C9	C10	119.0°	120.0°
C8	C9	H9	120.5°	120.0°
C7	C6	C5	121.4°	120.0°
C6	C7	H7	120.5°	120.0°
C7	C6	H6	119.3°	120.0°
C6	C5	C10	118.0°	120.0°
C6	C5	C	120.9°	120.0°
C5	C6	H6	119.3°	120.0°
C9	C10	C5	121.5°	120.1°
C10	C9	H9	120.5°	120.1°
C9	C10	H10	119.2°	120.0°
C10	C5	C	121.0°	120.0°
C5	C10	H10	119.3°	120.0°
C5	C	O	110.3°	109.5°
C5	C	C4	110.9°	109.5°
C5	C	C1	110.4°	109.5°
O	C	C4	108.1°	109.5°
O	C	C1	107.5°	109.5°
C	O	H	109.5°	114.0°
C4	C	C1	109.6°	109.3°
C	C4	C3	112.3°	109.2°
C	C4	H41C	108.8°	109.5°
C	C4	H42C	108.8°	109.5°
C	C1	C2	112.2°	109.3°
C	C1	H11C	108.8°	109.5°
C	C1	H12C	108.8°	109.5°
C4	C3	N	110.4°	109.5°
C3	C4	H41C	108.8°	109.5°
C3	C4	H42C	108.8°	109.5°
C4	C3	H31C	109.2°	109.4°
C4	C3	H32C	109.3°	109.4°
C3	N	C2	110.5°	111.2°
N	C3	H31C	109.3°	109.4°
N	C3	H32C	109.3°	109.5°
C3	N	HA	109.2°	111.0°
N	C2	C1	112.1°	109.6°
C2	N	HA	109.2°	111.0°
N	C2	H21C	108.8°	109.5°
N	C2	H22C	108.8°	109.5°
C2	C1	H11C	108.8°	109.5°
C2	C1	H12C	108.8°	109.4°
C1	C2	H21C	108.8°	109.4°
C1	C2	H22C	108.8°	109.4°
H41C	C4	H42C	109.4°	109.6°
H11C	C1	H12C	109.4°	109.6°
H31C	C3	H32C	109.4°	109.5°
H21C	C2	H22C	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR	C8	C7	C9	178.4°	179.8°
BR	C8	C7	C6	178.8°	180.0°
BR	C8	C9	C10	178.5°	180.0°
BR	C8	C7	H7	1.2°	0.0°
BR	C8	C9	H9	1.5°	0.1°
C8	C7	C6	H7	180.0°	180.0°
C8	C7	C6	C5	1.1°	0.0°
C7	C8	C9	C10	0.1°	0.2°
C7	C8	C9	H9	179.9°	179.7°
C8	C7	C6	H6	178.9°	180.0°
C9	C8	C7	C6	0.4°	0.2°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C5	0.5°	0.1°
C9	C8	C7	H7	179.6°	179.8°
C8	C9	C10	H10	179.5°	180.0°
C7	C6	C5	H6	180.0°	180.0°
C7	C6	C5	C10	1.5°	0.3°
C7	C6	C5	C	177.9°	180.0°
C6	C5	C10	C9	1.2°	0.3°
C6	C5	C10	C	176.4°	179.7°
C6	C5	C	O	153.5°	30.0°
C6	C5	C	C4	33.8°	150.1°
C6	C5	C	C1	87.9°	90.1°
C5	C6	C7	H7	178.9°	180.0°
C6	C5	C10	H10	178.8°	179.7°
C9	C10	C5	H10	180.0°	180.0°
C9	C10	C5	C	177.6°	180.0°
C10	C5	C	O	30.2°	150.3°
C10	C5	C	C4	149.9°	30.2°
C10	C5	C	C1	88.4°	89.6°
C5	C10	C9	H9	179.5°	180.0°
C10	C5	C6	H6	178.5°	179.7°
C5	C	O	C4	121.3°	120.1°
C5	C	O	C1	120.4°	120.1°
C5	C	C4	C1	122.2°	119.9°
C5	C	C4	C3	173.9°	177.6°
C5	C	C1	C2	172.1°	177.5°
C	C5	C6	H6	2.1°	0.0°
C	C5	C10	H10	2.4°	0.0°
C5	C	O	H	180.0°	60.0°
C5	C	C4	H41C	53.4°	57.7°
C5	C	C4	H42C	65.7°	62.5°
C5	C	C1	H11C	67.5°	62.5°
C5	C	C1	H12C	51.7°	57.7°
O	C	C4	C1	116.9°	120.0°
O	C	C4	C3	65.2°	62.3°
O	C	C1	C2	67.6°	62.4°
O	C	C4	H41C	174.4°	177.8°
O	C	C4	H42C	55.3°	57.6°
O	C	C1	H11C	52.8°	57.6°
O	C	C1	H12C	172.0°	177.8°
C	C4	C3	H41C	120.5°	119.9°
C	C4	C3	H42C	120.4°	119.9°
C	C4	C3	N	57.6°	59.2°
C4	C	C1	C2	49.6°	57.6°
C4	C	O	H	58.7°	179.9°
C	C4	H41C	H42C	118.7°	120.1°
C4	C	C1	H11C	170.1°	177.6°
C4	C	C1	H12C	70.8°	62.3°
C	C4	C3	H31C	177.7°	179.1°
C	C4	C3	H32C	62.6°	60.8°
C1	C	C4	C3	51.7°	57.6°
C	C1	C2	N	54.3°	59.0°
C	C1	C2	H11C	120.4°	120.0°
C	C1	C2	H12C	120.4°	119.9°
C1	C	O	H	59.6°	60.1°
C1	C	C4	H41C	68.7°	62.3°
C1	C	C4	H42C	172.1°	177.6°
C	C1	H11C	H12C	118.8°	120.1°
C	C1	C2	H21C	174.7°	179.1°
C	C1	C2	H22C	66.1°	60.9°
C4	C3	N	H31C	120.1°	120.0°
C4	C3	N	H32C	120.1°	120.0°
C4	C3	N	C2	60.1°	61.7°
C3	C4	H41C	H42C	118.7°	120.1°
C4	C3	H31C	H32C	119.6°	120.0°
C4	C3	N	HA	60.0°	62.3°
C3	N	C2	HA	120.2°	124.1°
C3	N	C2	C1	59.1°	61.7°
N	C3	C4	H41C	62.9°	60.7°
N	C3	C4	H42C	178.0°	179.1°
N	C3	H31C	H32C	119.6°	120.0°
C3	N	C2	H21C	179.5°	178.3°
C3	N	C2	H22C	61.3°	58.2°
N	C2	C1	H21C	120.4°	120.1°
N	C2	C1	H22C	120.4°	120.0°
N	C2	C1	H11C	174.8°	179.1°
N	C2	C1	H12C	66.1°	60.8°
C2	N	C3	H31C	179.7°	178.3°
C2	N	C3	H32C	60.0°	58.2°
N	C2	H21C	H22C	118.8°	120.0°
C2	C1	H11C	H12C	118.7°	120.0°
C1	C2	N	HA	61.1°	62.4°
C1	C2	H21C	H22C	118.8°	119.9°
H7	C7	C6	H6	1.1°	0.0°
H9	C9	C10	H10	0.5°	0.0°
H41C	C4	C3	H31C	57.2°	59.2°
H41C	C4	C3	H32C	176.9°	179.3°
H42C	C4	C3	H31C	61.9°	60.9°
H42C	C4	C3	H32C	57.8°	59.1°
H11C	C1	C2	H21C	64.9°	60.9°
H11C	C1	C2	H22C	54.4°	59.1°
H12C	C1	C2	H21C	54.3°	59.2°
H12C	C1	C2	H22C	173.5°	179.2°
H31C	C3	N	HA	60.1°	57.6°
H32C	C3	N	HA	179.8°	177.7°
HA	N	C2	H21C	59.3°	57.6°
HA	N	C2	H22C	178.5°	177.7°

Release date:	2015-03-04
Definition date:	2014-07-02
Last modified:	2015-02-27
Release status:	REL
Processing site:	EBI
Derived from:	4URV