4S9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	C7	sing	1.53Å	1.52Å
C8	C7	sing	1.53Å	1.52Å
C7	C10	sing	1.53Å	1.52Å
C7	O1	sing	1.45Å	1.42Å
O4	N2	sing	1.42Å	1.45Å
O1	C6	sing	1.35Å	1.41Å
N2	C11	sing	1.35Å	1.33Å
O3	C11	doub	1.21Å	1.22Å
O2	C6	doub	1.22Å	1.21Å
C11	C5	sing	1.51Å	1.51Å
C6	N1	sing	1.35Å	1.34Å
N1	C5	sing	1.47Å	1.41Å
C5	C4	sing	1.51Å	1.50Å
C4	C3	doub	1.38Å	1.39Å	Aromatic
C4	C12	sing	1.38Å	1.38Å	Aromatic
C3	C2	sing	1.38Å	1.39Å	Aromatic
C12	C13	doub	1.38Å	1.39Å	Aromatic
C2	C1	doub	1.38Å	1.39Å	Aromatic
C13	C1	sing	1.38Å	1.38Å	Aromatic
C1	BR1	sing	1.89Å	1.91Å
C5	H1	sing	1.09Å	1.10Å
C8	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C9	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
N1	H13	sing	0.97Å	1.00Å
N2	H14	sing	0.97Å	1.00Å
C3	H15	sing	1.08Å	1.08Å
C2	H16	sing	1.08Å	1.08Å
O4	H17	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C7	C8	107.2°	109.5°
C9	C7	C10	109.3°	109.4°
C9	C7	O1	114.0°	109.4°
C7	C9	H5	109.5°	109.4°
C7	C9	H6	109.5°	109.4°
C7	C9	H7	109.5°	109.4°
C8	C7	C10	109.7°	109.5°
C8	C7	O1	105.9°	109.5°
C7	C8	H2	109.5°	109.5°
C7	C8	H3	109.5°	109.5°
C7	C8	H4	109.5°	109.5°
C10	C7	O1	110.7°	109.5°
C7	C10	H8	109.5°	109.6°
C7	C10	H9	109.5°	109.5°
C7	C10	H10	109.5°	109.5°
C7	O1	C6	120.6°	116.9°
O4	N2	C11	114.7°	120.0°
O4	N2	H14	122.7°	120.0°
N2	O4	H17	109.5°	114.0°
O1	C6	O2	122.4°	120.1°
O1	C6	N1	120.2°	120.0°
N2	C11	O3	118.5°	120.0°
N2	C11	C5	121.8°	120.0°
C11	N2	H14	122.7°	120.0°
O3	C11	C5	119.7°	120.0°
O2	C6	N1	117.4°	120.0°
C11	C5	N1	111.5°	109.5°
C11	C5	C4	109.4°	109.5°
C11	C5	H1	107.8°	109.5°
C6	N1	C5	117.6°	120.0°
C6	N1	H13	121.2°	120.0°
N1	C5	C4	111.3°	109.5°
N1	C5	H1	109.1°	109.5°
C5	N1	H13	121.2°	120.0°
C5	C4	C3	121.3°	120.0°
C5	C4	C12	116.7°	120.0°
C4	C5	H1	107.8°	109.5°
C3	C4	C12	122.0°	120.0°
C4	C3	C2	118.5°	120.0°
C4	C3	H15	120.8°	120.0°
C4	C12	C13	119.3°	120.0°
C4	C12	H11	120.3°	120.0°
C3	C2	C1	119.0°	120.0°
C2	C3	H15	120.7°	120.0°
C3	C2	H16	120.5°	120.0°
C12	C13	C1	118.8°	120.0°
C13	C12	H11	120.4°	120.0°
C12	C13	H12	120.6°	120.0°
C2	C1	C13	122.4°	120.0°
C2	C1	BR1	120.1°	120.0°
C1	C2	H16	120.5°	120.0°
C13	C1	BR1	117.5°	120.0°
C1	C13	H12	120.6°	120.0°
H2	C8	H3	109.4°	109.5°
H2	C8	H4	109.5°	109.5°
H3	C8	H4	109.5°	109.4°
H5	C9	H6	109.5°	109.5°
H5	C9	H7	109.5°	109.5°
H6	C9	H7	109.5°	109.5°
H8	C10	H9	109.5°	109.5°
H8	C10	H10	109.5°	109.5°
H9	C10	H10	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C7	C8	C10	118.5°	120.0°
C9	C7	C8	O1	122.0°	120.0°
C9	C7	C10	O1	126.3°	119.9°
C9	C7	O1	C6	59.3°	180.0°
C9	C7	C8	H2	180.0°	60.0°
C9	C7	C8	H3	60.0°	60.1°
C9	C7	C8	H4	60.0°	180.0°
C7	C9	H5	H6	120.0°	120.0°
C7	C9	H5	H7	120.0°	120.0°
C7	C9	H6	H7	120.0°	119.9°
C9	C7	C10	H8	180.0°	60.0°
C9	C7	C10	H9	60.0°	60.0°
C9	C7	C10	H10	60.0°	180.0°
C8	C7	C10	O1	116.5°	120.1°
C8	C7	O1	C6	176.9°	60.0°
C7	C8	H2	H3	120.0°	120.1°
C7	C8	H2	H4	120.0°	120.0°
C7	C8	H3	H4	120.0°	120.0°
C8	C7	C9	H5	180.0°	180.0°
C8	C7	C9	H6	60.0°	60.0°
C8	C7	C9	H7	60.0°	60.0°
C8	C7	C10	H8	62.8°	180.0°
C8	C7	C10	H9	57.2°	59.9°
C8	C7	C10	H10	177.2°	60.0°
C10	C7	O1	C6	64.3°	60.1°
C10	C7	C8	H2	61.5°	60.0°
C10	C7	C8	H3	178.5°	180.0°
C10	C7	C8	H4	58.5°	60.1°
C10	C7	C9	H5	61.2°	60.0°
C10	C7	C9	H6	58.8°	180.0°
C10	C7	C9	H7	178.8°	60.0°
C7	C10	H8	H9	120.0°	120.0°
C7	C10	H8	H10	120.0°	120.0°
C7	C10	H9	H10	120.0°	120.0°
C7	O1	C6	O2	9.7°	0.0°
C7	O1	C6	N1	167.4°	180.0°
O1	C7	C8	H2	58.0°	180.0°
O1	C7	C8	H3	62.0°	59.9°
O1	C7	C8	H4	178.0°	60.0°
O1	C7	C9	H5	63.1°	60.0°
O1	C7	C9	H6	176.9°	60.1°
O1	C7	C9	H7	56.9°	180.0°
O1	C7	C10	H8	53.7°	60.0°
O1	C7	C10	H9	173.7°	180.0°
O1	C7	C10	H10	66.3°	60.1°
O4	N2	C11	H14	180.0°	180.0°
O4	N2	C11	O3	0.7°	0.0°
O4	N2	C11	C5	179.9°	180.0°
O1	C6	O2	N1	177.3°	180.0°
O1	C6	N1	C5	8.0°	180.0°
O1	C6	N1	H13	172.0°	0.0°
N2	C11	O3	C5	179.2°	180.0°
N2	C11	C5	N1	27.1°	180.0°
N2	C11	C5	C4	96.3°	60.0°
N2	C11	C5	H1	146.8°	60.0°
C11	N2	O4	H17	0.3°	180.0°
O3	C11	C5	N1	152.1°	0.0°
O3	C11	C5	C4	84.4°	120.0°
O3	C11	C5	H1	32.5°	120.0°
O3	C11	N2	H14	179.3°	180.0°
O2	C6	N1	C5	169.3°	0.0°
O2	C6	N1	H13	10.7°	180.0°
C11	C5	N1	C6	76.7°	85.0°
C11	C5	N1	C4	122.4°	120.0°
C11	C5	N1	H1	118.9°	120.0°
C11	C5	C4	H1	116.9°	120.0°
C11	C5	C4	C3	39.3°	100.0°
C11	C5	C4	C12	139.1°	79.7°
C11	C5	N1	H13	103.3°	95.0°
C5	C11	N2	H14	0.1°	0.0°
C6	N1	C5	H13	180.0°	180.0°
C6	N1	C5	C4	161.0°	155.0°
C6	N1	C5	H1	42.2°	35.0°
N1	C5	C4	H1	119.5°	120.0°
N1	C5	C4	C3	84.3°	140.0°
N1	C5	C4	C12	97.3°	40.3°
C5	C4	C3	C12	178.3°	179.7°
C5	C4	C3	C2	178.8°	179.7°
C5	C4	C12	C13	179.2°	179.7°
C5	C4	C12	H11	0.8°	0.3°
C4	C5	N1	H13	19.0°	25.0°
C5	C4	C3	H15	1.2°	0.3°
C4	C3	C2	H15	180.0°	180.0°
C3	C4	C12	C13	0.8°	0.0°
C4	C3	C2	C1	0.2°	0.1°
C3	C4	C5	H1	156.2°	20.0°
C3	C4	C12	H11	179.2°	180.0°
C4	C3	C2	H16	179.9°	180.0°
C12	C4	C3	C2	0.5°	0.0°
C4	C12	C13	H11	180.0°	180.0°
C4	C12	C13	C1	0.7°	0.0°
C12	C4	C5	H1	22.2°	160.3°
C4	C12	C13	H12	179.3°	179.9°
C12	C4	C3	H15	179.5°	180.0°
C3	C2	C1	H16	180.0°	179.9°
C3	C2	C1	C13	0.1°	0.1°
C3	C2	C1	BR1	179.8°	180.0°
C12	C13	C1	C2	0.4°	0.1°
C12	C13	C1	H12	180.0°	179.9°
C12	C13	C1	BR1	179.9°	180.0°
C2	C1	C13	BR1	179.7°	179.9°
C2	C1	C13	H12	179.6°	180.0°
C1	C2	C3	H15	179.9°	179.9°
C1	C13	C12	H11	179.3°	180.0°
C13	C1	C2	H16	179.9°	180.0°
BR1	C1	C13	H12	0.1°	0.1°
BR1	C1	C2	H16	0.2°	0.1°
H1	C5	N1	H13	137.8°	145.0°
H2	C8	H3	H4	120.0°	119.9°
H5	C9	H6	H7	120.0°	120.1°
H8	C10	H9	H10	120.0°	120.0°
H11	C12	C13	H12	0.7°	0.0°
H14	N2	O4	H17	179.7°	0.1°
H15	C3	C2	H16	0.1°	0.0°

Release date:	2016-03-30
Definition date:	2015-05-20
Last modified:	2016-03-25
Release status:	REL
Processing site:	RCSB
Derived from:	4ZW3