9CC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	sing	1.36Å	1.36Å
O4	C8	doub	1.22Å	1.23Å
C1	C2	doub	1.38Å	1.38Å	Aromatic
C1	C9	sing	1.40Å	1.40Å	Aromatic
C2	C3	sing	1.39Å	1.39Å	Aromatic
C8	C9	sing	1.48Å	1.39Å
C8	O3	sing	1.36Å	1.32Å
C9	C5	doub	1.40Å	1.40Å	Aromatic
O3	C7	sing	1.46Å	1.42Å
C3	O2	sing	1.36Å	1.38Å
C3	C4	doub	1.39Å	1.39Å	Aromatic
C5	C4	sing	1.38Å	1.40Å	Aromatic
C5	C6	sing	1.51Å	1.41Å
C7	C6	sing	1.53Å	1.50Å
C7	C10	sing	1.53Å	1.53Å
C10	C11	sing	1.53Å	1.50Å
C11	C15	sing	1.53Å	1.51Å
C11	O5	sing	1.43Å	1.40Å
C15	C14	sing	1.53Å	1.47Å
O5	C12	sing	1.43Å	1.36Å
C14	C13	sing	1.53Å	1.51Å
C12	C13	sing	1.53Å	1.54Å
C12	C16	sing	1.53Å	1.53Å
C4	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
C14	H12	sing	1.09Å	1.10Å
C14	H13	sing	1.09Å	1.10Å
C15	H14	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å
C16	H16	sing	1.09Å	1.10Å
C16	H17	sing	1.09Å	1.10Å
C16	H18	sing	1.09Å	1.10Å
O2	H19	sing	0.97Å	0.95Å
O1	H20	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	121.1°	120.2°
O1	C1	C9	116.9°	120.1°
C1	O1	H20	109.5°	114.1°
O4	C8	C9	124.4°	121.5°
O4	C8	O3	121.2°	121.4°
C2	C1	C9	122.0°	119.6°
C1	C2	C3	119.8°	119.9°
C1	C2	H5	120.1°	120.1°
C1	C9	C8	121.8°	120.3°
C1	C9	C5	118.6°	120.2°
C2	C3	O2	121.7°	119.8°
C2	C3	C4	118.8°	120.4°
C3	C2	H5	120.1°	120.0°
C9	C8	O3	114.3°	117.2°
C8	C9	C5	119.6°	119.5°
C8	O3	C7	115.4°	114.4°
C9	C5	C4	118.6°	119.6°
C9	C5	C6	122.7°	120.6°
O3	C7	C6	107.3°	109.3°
O3	C7	C10	103.9°	109.5°
O3	C7	H2	111.8°	109.6°
O2	C3	C4	119.5°	119.8°
C3	O2	H19	109.5°	114.0°
C3	C4	C5	122.1°	120.3°
C3	C4	H1	119.0°	119.9°
C4	C5	C6	118.7°	119.8°
C5	C4	H1	118.9°	119.9°
C5	C6	C7	107.1°	110.2°
C5	C6	H3	110.1°	109.3°
C5	C6	H4	110.0°	109.2°
C6	C7	C10	112.9°	109.5°
C6	C7	H2	110.6°	109.5°
C7	C6	H3	110.1°	109.4°
C7	C6	H4	110.1°	109.3°
C7	C10	C11	111.1°	109.5°
C10	C7	H2	110.2°	109.5°
C7	C10	H6	109.1°	109.5°
C7	C10	H7	109.1°	109.5°
C10	C11	C15	111.6°	109.5°
C10	C11	O5	108.0°	109.4°
C11	C10	H6	109.0°	109.5°
C11	C10	H7	109.1°	109.4°
C10	C11	H8	108.0°	109.5°
C15	C11	O5	112.0°	109.4°
C11	C15	C14	112.6°	109.2°
C15	C11	H8	107.8°	109.5°
C11	C15	H14	108.7°	109.5°
C11	C15	H15	108.7°	109.5°
C11	O5	C12	118.7°	114.1°
O5	C11	H8	109.4°	109.5°
C15	C14	C13	105.0°	109.0°
C15	C14	H12	110.6°	109.6°
C15	C14	H13	110.6°	109.6°
C14	C15	H14	108.7°	109.5°
C14	C15	H15	108.7°	109.5°
O5	C12	C13	111.7°	109.4°
O5	C12	C16	103.6°	109.5°
O5	C12	H9	112.0°	109.5°
C14	C13	C12	108.0°	109.2°
C14	C13	H10	109.8°	109.5°
C14	C13	H11	109.9°	109.6°
C13	C14	H12	110.6°	109.6°
C13	C14	H13	110.6°	109.5°
C13	C12	C16	110.4°	109.5°
C13	C12	H9	109.4°	109.5°
C12	C13	H10	109.8°	109.5°
C12	C13	H11	109.8°	109.5°
C16	C12	H9	109.6°	109.5°
C12	C16	H16	109.5°	109.5°
C12	C16	H17	109.5°	109.4°
C12	C16	H18	109.4°	109.5°
H3	C6	H4	109.5°	109.3°
H6	C10	H7	109.5°	109.5°
H10	C13	H11	109.5°	109.5°
H12	C14	H13	109.5°	109.5°
H14	C15	H15	109.5°	109.5°
H16	C16	H17	109.5°	109.4°
H16	C16	H18	109.5°	109.5°
H17	C16	H18	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	C9	179.3°	179.8°
O1	C1	C2	C3	179.7°	179.8°
O1	C1	C9	C8	0.6°	0.2°
O1	C1	C9	C5	178.9°	180.0°
O1	C1	C2	H5	0.4°	0.2°
O4	C8	C9	C1	12.4°	9.6°
O4	C8	C9	O3	176.6°	180.0°
O4	C8	C9	C5	169.3°	170.1°
O4	C8	O3	C7	133.7°	138.2°
C1	C2	C3	H5	180.0°	180.0°
C2	C1	C9	C8	180.0°	179.6°
C2	C1	C9	C5	1.7°	0.1°
C1	C2	C3	O2	179.8°	179.8°
C1	C2	C3	C4	1.2°	0.1°
C2	C1	O1	H20	175.0°	89.9°
C9	C1	C2	C3	0.3°	0.0°
C1	C9	C8	C5	178.3°	179.7°
C1	C9	C8	O3	171.0°	170.4°
C1	C9	C5	C4	1.5°	0.2°
C1	C9	C5	C6	179.4°	179.6°
C9	C1	C2	H5	179.7°	180.0°
C9	C1	O1	H20	4.4°	90.3°
C2	C3	O2	C4	178.5°	179.9°
C2	C3	C4	C5	1.4°	0.0°
C2	C3	C4	H1	178.6°	179.9°
C2	C3	O2	H19	180.0°	90.0°
C9	C8	O3	C7	43.0°	41.8°
C8	C9	C5	C4	179.9°	179.5°
C8	C9	C5	C6	1.1°	0.6°
O3	C8	C9	C5	7.3°	9.9°
C8	O3	C7	C6	68.2°	62.7°
C8	O3	C7	C10	172.0°	177.3°
C8	O3	C7	H2	53.2°	57.3°
C9	C5	C4	C3	0.0°	0.1°
C9	C5	C4	C6	179.1°	179.9°
C9	C5	C6	C7	22.8°	21.3°
C9	C5	C4	H1	180.0°	180.0°
C9	C5	C6	H3	96.9°	141.5°
C9	C5	C6	H4	142.4°	98.9°
O3	C7	C6	C5	53.0°	49.8°
O3	C7	C6	C10	113.9°	120.0°
O3	C7	C6	H2	122.2°	120.0°
O3	C7	C10	H2	119.9°	120.1°
O3	C7	C10	C11	174.3°	65.2°
O3	C7	C6	H3	66.6°	170.0°
O3	C7	C6	H4	172.6°	70.3°
O3	C7	C10	H6	65.5°	54.8°
O3	C7	C10	H7	54.0°	174.8°
O2	C3	C4	C5	180.0°	179.9°
O2	C3	C4	H1	0.0°	0.2°
O2	C3	C2	H5	0.2°	0.1°
C3	C4	C5	H1	180.0°	179.9°
C3	C4	C5	C6	179.1°	179.7°
C4	C3	C2	H5	178.8°	179.9°
C4	C3	O2	H19	1.5°	90.0°
C4	C5	C6	C7	156.3°	158.9°
C4	C5	C6	H3	84.0°	38.6°
C4	C5	C6	H4	36.7°	81.0°
C5	C6	C7	H3	119.6°	120.2°
C5	C6	C7	H4	119.6°	120.1°
C5	C6	C7	C10	166.9°	169.7°
C6	C5	C4	H1	0.9°	0.2°
C5	C6	C7	H2	69.2°	70.3°
C5	C6	H3	H4	121.1°	119.5°
C6	C7	C10	H2	124.1°	120.0°
C6	C7	C10	C11	58.3°	175.0°
C7	C6	H3	H4	121.1°	119.7°
C6	C7	C10	H6	178.5°	65.0°
C6	C7	C10	H7	62.0°	55.0°
C7	C10	C11	H6	120.3°	120.0°
C7	C10	C11	H7	120.3°	120.0°
C7	C10	C11	C15	179.5°	175.0°
C7	C10	C11	O5	57.0°	65.1°
C10	C7	C6	H3	47.3°	70.1°
C10	C7	C6	H4	73.5°	49.6°
C7	C10	H6	H7	119.3°	120.0°
C7	C10	C11	H8	61.2°	55.0°
C10	C11	C15	O5	121.2°	119.9°
C10	C11	C15	H8	118.5°	120.0°
C10	C11	O5	H8	117.3°	120.0°
C10	C11	C15	C14	71.1°	177.6°
C10	C11	O5	C12	79.5°	178.9°
C11	C10	C7	H2	65.8°	54.9°
C11	C10	H6	H7	119.2°	120.0°
C10	C11	C15	H14	49.4°	57.6°
C10	C11	C15	H15	168.5°	62.5°
C15	C11	O5	H8	119.4°	120.1°
C11	C15	C14	H14	120.5°	119.9°
C11	C15	C14	H15	120.4°	119.9°
C15	C11	O5	C12	43.8°	61.2°
C11	C15	C14	C13	60.6°	57.0°
C15	C11	C10	H6	60.2°	65.0°
C15	C11	C10	H7	59.3°	55.0°
C11	C15	C14	H12	58.7°	62.9°
C11	C15	C14	H13	179.8°	176.9°
C11	C15	H14	H15	118.5°	120.2°
O5	C11	C15	C14	50.1°	57.6°
C11	O5	C12	C13	48.7°	61.2°
C11	O5	C12	C16	167.5°	58.8°
O5	C11	C10	H6	63.3°	54.9°
O5	C11	C10	H7	177.2°	174.9°
C11	O5	C12	H9	74.5°	178.9°
O5	C11	C15	H14	170.6°	62.3°
O5	C11	C15	H15	70.3°	177.6°
C15	C14	C13	H12	119.3°	119.9°
C15	C14	C13	H13	119.3°	119.9°
C15	C14	C13	C12	62.9°	57.0°
C14	C15	C11	H8	170.5°	62.4°
C15	C14	C13	H10	177.3°	176.9°
C15	C14	C13	H11	56.9°	63.0°
C15	C14	H12	H13	122.1°	120.2°
C14	C15	H14	H15	118.6°	120.1°
O5	C12	C13	C14	57.9°	57.7°
O5	C12	C13	C16	114.7°	120.0°
O5	C12	C13	H9	124.7°	119.9°
O5	C12	C16	H9	119.7°	120.0°
C12	O5	C11	H8	163.3°	58.9°
O5	C12	C13	H10	177.7°	177.5°
O5	C12	C13	H11	61.9°	62.4°
O5	C12	C16	H16	180.0°	59.9°
O5	C12	C16	H17	60.0°	60.0°
O5	C12	C16	H18	60.0°	179.9°
C14	C13	C12	H10	119.8°	119.9°
C14	C13	C12	H11	119.8°	120.0°
C14	C13	C12	C16	172.6°	62.3°
C14	C13	C12	H9	66.7°	177.6°
C14	C13	H10	H11	120.7°	120.2°
C13	C14	H12	H13	122.1°	120.2°
C13	C14	C15	H14	179.0°	62.9°
C13	C14	C15	H15	59.9°	176.9°
C13	C12	C16	H9	120.6°	120.1°
C12	C13	H10	H11	120.6°	120.1°
C12	C13	C14	H12	56.3°	62.9°
C12	C13	C14	H13	177.8°	176.9°
C13	C12	C16	H16	60.3°	60.0°
C13	C12	C16	H17	59.7°	179.9°
C13	C12	C16	H18	179.7°	60.0°
C16	C12	C13	H10	67.6°	57.6°
C16	C12	C13	H11	52.8°	177.7°
C12	C16	H16	H17	120.0°	119.9°
C12	C16	H16	H18	120.0°	120.0°
C12	C16	H17	H18	120.0°	120.0°
H2	C7	C6	H3	171.2°	50.0°
H2	C7	C6	H4	50.5°	169.7°
H2	C7	C10	H6	54.4°	174.9°
H2	C7	C10	H7	173.9°	65.0°
H6	C10	C11	H8	178.5°	175.0°
H7	C10	C11	H8	59.1°	65.0°
H8	C11	C15	H14	69.0°	177.7°
H8	C11	C15	H15	50.0°	57.5°
H9	C12	C13	H10	53.0°	62.5°
H9	C12	C13	H11	173.5°	57.6°
H9	C12	C16	H16	60.3°	179.9°
H9	C12	C16	H17	179.7°	60.0°
H9	C12	C16	H18	59.7°	60.1°
H10	C13	C14	H12	63.4°	57.0°
H10	C13	C14	H13	58.0°	63.2°
H11	C13	C14	H12	176.1°	177.2°
H11	C13	C14	H13	62.4°	57.0°
H12	C14	C15	H14	61.7°	177.2°
H12	C14	C15	H15	179.2°	57.0°
H13	C14	C15	H14	59.7°	57.0°
H13	C14	C15	H15	59.4°	63.2°
H16	C16	H17	H18	120.0°	120.0°

Release date:	2018-06-27
Definition date:	2018-03-14
Last modified:	2018-06-22
Release status:	REL
Processing site:	RCSB
Derived from:	5ZH4