5XL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C9	doub	1.39Å	1.38Å	Aromatic
C8	C7	sing	1.38Å	1.37Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C7	C6	doub	1.39Å	1.40Å	Aromatic
C10	CL	sing	1.74Å	1.73Å
C10	C11	doub	1.39Å	1.41Å	Aromatic
C6	C11	sing	1.40Å	1.42Å	Aromatic
C6	N1	sing	1.39Å	1.39Å
C11	C12	sing	1.47Å	1.49Å
C5	N1	sing	1.37Å	1.47Å	Aromatic
C5	C4	doub	1.35Å	1.51Å	Aromatic
N1	C13	sing	1.37Å	1.37Å	Aromatic
C12	O	doub	1.22Å	1.25Å
C12	N2	sing	1.35Å	1.39Å
C4	C3	sing	1.41Å	1.50Å	Aromatic
C13	N2	sing	1.39Å	1.31Å
C13	C3	doub	1.36Å	1.41Å	Aromatic
C3	C2	sing	1.51Å	1.35Å
C2	N	sing	1.47Å	1.33Å
C1	N	sing	1.47Å	1.49Å
N	C	sing	1.47Å	1.44Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C9	H5	sing	1.08Å	1.08Å
N2	H6	sing	0.97Å	1.00Å
C2	H7	sing	1.09Å	1.10Å
C2	H8	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å
C	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C8	C7	120.3°	120.6°
C8	C9	C10	119.8°	120.3°
C9	C8	H4	119.9°	119.7°
C8	C9	H5	120.1°	119.8°
C8	C7	C6	119.9°	119.9°
C8	C7	H3	120.0°	120.0°
C7	C8	H4	119.9°	119.7°
C9	C10	CL	115.4°	120.2°
C9	C10	C11	122.7°	119.5°
C10	C9	H5	120.1°	119.9°
C7	C6	C11	122.1°	119.7°
C7	C6	N1	121.3°	120.9°
C6	C7	H3	120.1°	120.1°
CL	C10	C11	121.9°	120.3°
C10	C11	C6	115.1°	120.0°
C10	C11	C12	126.0°	121.2°
C11	C6	N1	116.6°	119.5°
C6	C11	C12	118.8°	118.8°
C6	N1	C5	125.4°	131.0°
C6	N1	C13	123.3°	120.4°
C11	C12	O	122.0°	120.6°
C11	C12	N2	118.1°	118.8°
N1	C5	C4	103.7°	108.4°
C5	N1	C13	111.3°	108.6°
N1	C5	H2	128.1°	125.8°
C5	C4	C3	105.9°	107.6°
C5	C4	H1	127.0°	126.2°
C4	C5	H2	128.2°	125.8°
N1	C13	N2	122.0°	121.5°
N1	C13	C3	110.5°	107.9°
O	C12	N2	119.6°	120.6°
C12	N2	C13	121.1°	121.0°
C12	N2	H6	119.5°	119.5°
C4	C3	C13	107.4°	107.5°
C4	C3	C2	129.2°	126.2°
C3	C4	H1	127.0°	126.2°
N2	C13	C3	127.5°	130.6°
C13	N2	H6	119.4°	119.5°
C13	C3	C2	123.4°	126.2°
C3	C2	N	132.6°	109.5°
C3	C2	H7	103.4°	109.5°
C3	C2	H8	103.4°	109.5°
C2	N	C1	124.4°	111.0°
C2	N	C	122.2°	111.0°
N	C2	H7	103.4°	109.4°
N	C2	H8	103.4°	109.5°
C1	N	C	113.4°	110.9°
N	C1	H10	109.5°	109.5°
N	C1	H11	109.5°	109.5°
N	C1	H12	109.4°	109.4°
N	C	H13	109.5°	109.5°
N	C	H14	109.4°	109.5°
N	C	H15	109.5°	109.5°
H7	C2	H8	109.5°	109.5°
H10	C1	H11	109.4°	109.5°
H10	C1	H12	109.5°	109.5°
H11	C1	H12	109.5°	109.5°
H13	C	H14	109.5°	109.5°
H13	C	H15	109.5°	109.5°
H14	C	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C8	C7	H4	180.0°	180.0°
C8	C9	C10	H5	180.0°	180.0°
C9	C8	C7	C6	0.3°	0.1°
C8	C9	C10	CL	173.6°	180.0°
C8	C9	C10	C11	3.2°	0.0°
C9	C8	C7	H3	179.7°	180.0°
C7	C8	C9	C10	0.6°	0.1°
C8	C7	C6	H3	180.0°	179.9°
C8	C7	C6	C11	1.3°	0.0°
C8	C7	C6	N1	179.9°	180.0°
C7	C8	C9	H5	179.4°	179.9°
C9	C10	CL	C11	176.9°	180.0°
C9	C10	C11	C6	4.6°	0.0°
C9	C10	C11	C12	175.1°	179.9°
C10	C9	C8	H4	179.4°	180.0°
C7	C6	C11	C10	3.6°	0.0°
C7	C6	C11	N1	178.8°	180.0°
C7	C6	C11	C12	176.1°	180.0°
C7	C6	N1	C5	0.7°	0.0°
C7	C6	N1	C13	179.1°	180.0°
C6	C7	C8	H4	179.7°	180.0°
CL	C10	C11	C6	172.1°	180.0°
CL	C10	C11	C12	8.2°	0.1°
CL	C10	C9	H5	6.3°	0.0°
C10	C11	C6	C12	179.7°	179.9°
C10	C11	C6	N1	177.5°	180.0°
C10	C11	C12	O	11.3°	0.1°
C10	C11	C12	N2	175.4°	180.0°
C11	C10	C9	H5	176.8°	180.0°
C11	C6	N1	C5	178.1°	180.0°
C11	C6	N1	C13	0.2°	0.0°
C6	C11	C12	O	168.4°	180.0°
C6	C11	C12	N2	4.9°	0.1°
C11	C6	C7	H3	178.6°	179.9°
N1	C6	C11	C12	2.7°	0.1°
C6	N1	C5	C13	178.5°	180.0°
C6	N1	C5	C4	172.7°	180.0°
C6	N1	C13	N2	1.1°	0.0°
C6	N1	C13	C3	178.3°	180.0°
C6	N1	C5	H2	7.3°	0.0°
N1	C6	C7	H3	0.1°	0.1°
C11	C12	O	N2	173.2°	179.9°
C11	C12	N2	C13	4.1°	0.0°
C11	C12	N2	H6	175.8°	180.0°
N1	C5	C4	H2	180.0°	180.0°
N1	C5	C4	C3	10.7°	0.0°
C5	N1	C13	N2	177.4°	180.0°
C5	N1	C13	C3	3.1°	0.0°
N1	C5	C4	H1	169.3°	179.8°
C4	C5	N1	C13	8.8°	0.0°
C5	C4	C3	H1	180.0°	179.8°
C5	C4	C3	C13	9.4°	0.0°
C5	C4	C3	C2	170.9°	179.7°
N1	C13	N2	C12	1.2°	0.0°
N1	C13	C3	C4	4.1°	0.0°
N1	C13	N2	C3	179.4°	180.0°
N1	C13	C3	C2	176.1°	179.7°
C13	N1	C5	H2	171.2°	180.0°
N1	C13	N2	H6	178.7°	180.0°
O	C12	N2	C13	169.3°	180.0°
O	C12	N2	H6	10.7°	0.0°
C12	N2	C13	H6	180.0°	180.0°
C12	N2	C13	C3	179.4°	180.0°
C4	C3	C13	N2	175.3°	180.0°
C4	C3	C13	C2	179.7°	179.7°
C4	C3	C2	N	4.6°	99.9°
C3	C4	C5	H2	169.3°	180.0°
C4	C3	C2	H7	127.5°	20.0°
C4	C3	C2	H8	118.3°	140.0°
N2	C13	C3	C2	4.4°	0.3°
C13	C3	C2	N	175.0°	79.7°
C13	C3	C4	H1	170.7°	179.8°
C3	C13	N2	H6	0.6°	0.0°
C13	C3	C2	H7	52.2°	160.3°
C13	C3	C2	H8	62.0°	40.3°
C3	C2	N	H7	122.9°	120.0°
C3	C2	N	H8	122.9°	120.0°
C3	C2	N	C1	4.6°	170.0°
C3	C2	N	C	178.3°	66.1°
C2	C3	C4	H1	9.1°	0.1°
C3	C2	H7	H8	109.7°	120.0°
C2	N	C1	C	177.4°	123.9°
N	C2	H7	H8	109.7°	120.0°
C2	N	C1	H10	180.0°	59.9°
C2	N	C1	H11	60.0°	180.0°
C2	N	C1	H12	60.0°	60.0°
C2	N	C	H13	180.0°	60.0°
C2	N	C	H14	60.0°	180.0°
C2	N	C	H15	60.0°	60.0°
C1	N	C2	H7	118.3°	50.0°
C1	N	C2	H8	127.5°	69.9°
N	C1	H10	H11	120.0°	120.0°
N	C1	H10	H12	120.0°	119.9°
N	C1	H11	H12	120.0°	120.0°
C1	N	C	H13	2.6°	176.1°
C1	N	C	H14	117.4°	56.1°
C1	N	C	H15	122.6°	63.9°
C	N	C2	H7	58.8°	173.9°
C	N	C2	H8	55.4°	53.9°
C	N	C1	H10	2.7°	63.9°
C	N	C1	H11	122.6°	56.1°
C	N	C1	H12	117.4°	176.1°
N	C	H13	H14	120.0°	120.0°
N	C	H13	H15	120.0°	120.1°
N	C	H14	H15	120.0°	120.1°
H1	C4	C5	H2	10.7°	0.2°
H3	C7	C8	H4	0.3°	0.1°
H4	C8	C9	H5	0.6°	0.0°
H10	C1	H11	H12	120.0°	120.0°
H13	C	H14	H15	120.0°	120.0°

Release date:	2016-06-01
Definition date:	2015-12-22
Last modified:	2016-05-27
Release status:	REL
Processing site:	EBI
Derived from:	5FH7