L5E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR2	C4	sing	1.89Å	1.89Å
O1	C10	sing	1.43Å	1.40Å
O2	C10	sing	1.43Å	1.40Å
C10	C8	sing	1.53Å	1.52Å
C10	C11	sing	1.52Å	1.58Å
C8	C5	sing	1.51Å	1.51Å
C4	C3	doub	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.39Å	1.40Å	Aromatic
C3	C2	sing	1.38Å	1.38Å	Aromatic
C5	C6	doub	1.37Å	1.40Å	Aromatic
N1	C11	sing	1.47Å	1.54Å
C11	C9	sing	1.51Å	1.53Å
C2	C1	doub	1.38Å	1.38Å	Aromatic
C6	C1	sing	1.39Å	1.39Å	Aromatic
C6	C7	sing	1.51Å	1.51Å
C9	C7	sing	1.53Å	1.53Å
C1	BR1	sing	1.89Å	1.89Å
N1	H10	sing	1.01Å	1.00Å
N1	H11	sing	1.01Å	1.00Å
N1	H14	sing	1.01Å	1.00Å
C2	H1	sing	1.08Å	1.08Å
C8	H6	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C9	H8	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C3	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
O1	H12	sing	0.97Å	0.95Å
O2	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR2	C4	C3	117.1°	120.2°
BR2	C4	C5	120.5°	120.1°
O1	C10	O2	106.6°	109.1°
O1	C10	C8	113.4°	109.2°
O1	C10	C11	105.3°	109.2°
C10	O1	H12	109.5°	114.0°
O2	C10	C8	109.5°	109.2°
O2	C10	C11	105.3°	109.2°
C10	O2	H13	109.5°	114.1°
C8	C10	C11	116.0°	110.9°
C10	C8	C5	114.0°	108.4°
C10	C8	H6	108.3°	109.6°
C10	C8	H5	108.3°	109.8°
C10	C11	N1	107.6°	108.4°
C10	C11	C9	112.6°	114.4°
C10	C11	H9	110.2°	108.4°
C8	C5	C4	122.1°	119.6°
C8	C5	C6	119.6°	120.1°
C5	C8	H6	108.3°	109.6°
C5	C8	H5	108.3°	109.6°
C3	C4	C5	122.4°	119.6°
C4	C3	C2	119.3°	120.1°
C4	C3	H2	120.4°	120.0°
C4	C5	C6	118.4°	120.3°
C3	C2	C1	119.2°	120.1°
C3	C2	H1	120.3°	120.0°
C2	C3	H2	120.4°	120.0°
C5	C6	C1	118.2°	120.3°
C5	C6	C7	120.1°	120.2°
N1	C11	C9	104.6°	108.5°
C11	N1	H10	109.5°	109.5°
C11	N1	H11	109.5°	109.5°
C11	N1	H14	109.4°	109.4°
N1	C11	H9	110.7°	108.4°
C11	C9	C7	113.1°	111.1°
C11	C9	H8	108.5°	109.2°
C11	C9	H7	108.6°	109.1°
C9	C11	H9	110.9°	108.5°
C2	C1	C6	122.6°	119.6°
C2	C1	BR1	117.3°	120.2°
C1	C2	H1	120.4°	120.0°
C1	C6	C7	121.7°	119.5°
C6	C1	BR1	120.1°	120.2°
C6	C7	C9	112.4°	108.4°
C6	C7	H3	108.7°	109.7°
C6	C7	H4	108.7°	109.6°
C7	C9	H8	108.6°	109.2°
C7	C9	H7	108.5°	109.2°
C9	C7	H3	108.7°	109.7°
C9	C7	H4	108.7°	109.6°
H10	N1	H11	109.4°	109.5°
H10	N1	H14	109.5°	109.5°
H11	N1	H14	109.4°	109.5°
H6	C8	H5	109.5°	109.7°
H8	C9	H7	109.5°	109.1°
H3	C7	H4	109.5°	109.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR2	C4	C5	C8	0.3°	0.1°
BR2	C4	C3	C5	179.8°	180.0°
BR2	C4	C3	C2	179.6°	180.0°
BR2	C4	C5	C6	179.1°	179.7°
BR2	C4	C3	H2	0.4°	0.1°
O1	C10	O2	C8	123.0°	119.2°
O1	C10	O2	C11	111.6°	119.3°
O1	C10	C8	C11	122.1°	120.4°
O1	C10	C8	C5	158.2°	154.0°
O1	C10	C11	N1	58.9°	50.1°
O1	C10	C11	C9	173.6°	171.4°
O1	C10	C8	H6	37.5°	86.3°
O1	C10	C8	H5	81.2°	34.3°
O1	C10	C11	H9	62.0°	67.4°
O1	C10	O2	H13	180.0°	59.3°
O2	C10	C8	C11	119.0°	120.4°
O2	C10	C8	C5	39.2°	34.8°
O2	C10	C11	N1	53.7°	69.2°
O2	C10	C11	C9	61.1°	52.1°
O2	C10	C8	H6	81.5°	154.5°
O2	C10	C8	H5	159.9°	84.9°
O2	C10	C11	H9	174.5°	173.4°
O2	C10	O1	H12	180.0°	59.2°
C10	C8	C5	H6	120.7°	119.7°
C10	C8	C5	H5	120.7°	119.9°
C10	C8	C5	C4	114.2°	109.4°
C10	C8	C5	C6	66.4°	70.4°
C8	C10	C11	N1	174.9°	170.4°
C8	C10	C11	C9	60.1°	68.3°
C10	C8	H6	H5	117.9°	120.7°
C8	C10	C11	H9	64.3°	53.0°
C8	C10	O1	H12	59.5°	60.0°
C8	C10	O2	H13	57.0°	60.0°
C11	C10	C8	C5	79.8°	85.6°
C10	C11	N1	C9	120.0°	124.8°
C10	C11	N1	H9	120.5°	117.5°
C10	C11	C9	H9	124.0°	121.2°
C10	C11	C9	C7	62.9°	68.2°
C10	C11	N1	H10	180.0°	175.2°
C10	C11	N1	H11	60.0°	55.1°
C10	C11	N1	H14	60.0°	64.8°
C11	C10	C8	H6	159.6°	34.1°
C11	C10	C8	H5	40.9°	154.6°
C10	C11	C9	H8	176.6°	171.4°
C10	C11	C9	H7	57.7°	52.2°
C11	C10	O1	H12	68.4°	178.6°
C11	C10	O2	H13	68.4°	178.6°
C8	C5	C4	C3	179.9°	179.9°
C8	C5	C4	C6	179.4°	179.8°
C8	C5	C6	C1	180.0°	179.7°
C8	C5	C6	C7	0.4°	0.3°
C5	C8	H6	H5	117.9°	120.4°
C4	C3	C2	H2	180.0°	179.9°
C3	C4	C5	C6	0.7°	0.3°
C4	C3	C2	C1	0.5°	0.0°
C4	C3	C2	H1	179.5°	179.7°
C5	C4	C3	C2	0.2°	0.0°
C4	C5	C6	C1	0.5°	0.5°
C4	C5	C6	C7	179.8°	179.9°
C4	C5	C8	H6	6.5°	131.0°
C4	C5	C8	H5	125.1°	10.5°
C5	C4	C3	H2	179.8°	180.0°
C3	C2	C1	H1	180.0°	179.7°
C3	C2	C1	C6	0.7°	0.2°
C3	C2	C1	BR1	178.7°	179.8°
C5	C6	C1	C2	0.2°	0.5°
C5	C6	C1	C7	179.6°	179.3°
C5	C6	C7	C9	69.0°	70.7°
C5	C6	C1	BR1	179.2°	179.5°
C6	C5	C8	H6	172.9°	49.3°
C6	C5	C8	H5	54.3°	169.7°
C5	C6	C7	H3	170.6°	169.6°
C5	C6	C7	H4	51.5°	48.9°
N1	C11	C9	H9	119.4°	117.6°
N1	C11	C9	C7	179.4°	170.6°
C11	N1	H10	H11	120.0°	120.0°
C11	N1	H10	H14	120.0°	120.0°
C11	N1	H11	H14	120.0°	119.9°
N1	C11	C9	H8	60.0°	50.1°
N1	C11	C9	H7	58.9°	69.0°
C11	C9	C7	C6	86.5°	85.5°
C11	C9	C7	H8	120.5°	120.4°
C11	C9	C7	H7	120.6°	120.3°
C9	C11	N1	H10	60.0°	60.0°
C9	C11	N1	H11	180.0°	180.0°
C9	C11	N1	H14	60.0°	60.0°
C11	C9	H8	H7	118.4°	119.1°
C11	C9	C7	H3	153.0°	154.8°
C11	C9	C7	H4	33.9°	34.1°
C2	C1	C6	BR1	179.4°	180.0°
C2	C1	C6	C7	179.5°	179.8°
C1	C2	C3	H2	179.5°	179.9°
C1	C6	C7	C9	110.7°	109.9°
C6	C1	C2	H1	179.3°	180.0°
C1	C6	C7	H3	9.8°	9.8°
C1	C6	C7	H4	128.9°	130.5°
C6	C7	C9	H3	120.4°	119.7°
C6	C7	C9	H4	120.4°	119.6°
C7	C6	C1	BR1	1.1°	0.1°
C6	C7	C9	H8	153.0°	154.0°
C6	C7	C9	H7	34.0°	34.8°
C6	C7	H3	H4	118.6°	120.6°
C7	C9	H8	H7	118.3°	119.2°
C7	C9	C11	H9	61.2°	53.0°
C9	C7	H3	H4	118.6°	120.5°
BR1	C1	C2	H1	1.3°	0.0°
H10	N1	H11	H14	120.0°	120.0°
H10	N1	C11	H9	59.5°	57.7°
H11	N1	C11	H9	60.5°	62.3°
H14	N1	C11	H9	179.5°	177.7°
H1	C2	C3	H2	0.5°	0.3°
H8	C9	C11	H9	59.4°	67.5°
H8	C9	C7	H3	32.5°	34.3°
H8	C9	C7	H4	86.6°	86.3°
H7	C9	C11	H9	178.3°	173.4°
H7	C9	C7	H3	86.4°	84.9°
H7	C9	C7	H4	154.4°	154.5°

Release date:	2020-03-25
Definition date:	2019-07-22
Last modified:	2020-03-20
Release status:	REL
Processing site:	EBI
Derived from:	6SBR