9AR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.41Å	Aromatic
C1	C6	sing	1.41Å	1.47Å	Aromatic
C1	C16	sing	1.47Å	1.53Å
C2	C3	sing	1.38Å	1.39Å	Aromatic
C2	H21	sing	1.08Å	1.08Å
C3	C4	doub	1.39Å	1.42Å	Aromatic
C3	O2	sing	1.37Å	1.36Å
C4	C5	sing	1.40Å	1.48Å	Aromatic
C4	O3	sing	1.36Å	1.37Å
C5	C6	doub	1.41Å	1.51Å	Aromatic
C5	C7	sing	1.47Å	1.46Å	Aromatic
C6	C10	sing	1.47Å	1.44Å	Aromatic
C7	C8	doub	1.42Å	1.48Å	Aromatic
C7	C11	sing	1.39Å	1.44Å	Aromatic
C8	C9	sing	1.40Å	1.41Å	Aromatic
C8	C14	sing	1.41Å	1.44Å	Aromatic
C9	C10	doub	1.39Å	1.41Å	Aromatic
C9	H91	sing	1.08Å	1.08Å
C10	N1	sing	1.34Å	1.66Å
C11	C12	doub	1.38Å	1.40Å	Aromatic
C11	H111	sing	1.08Å	1.08Å
C12	C13	sing	1.39Å	1.40Å	Aromatic
C12	H121	sing	1.08Å	1.08Å
C13	C14	doub	1.38Å	1.45Å	Aromatic
C13	O6	sing	1.36Å	1.42Å
C14	O1	sing	1.36Å	1.38Å
C15	O2	sing	1.44Å	1.44Å
C15	O3	sing	1.44Å	1.44Å
C15	H151	sing	1.09Å	1.10Å
C15	H152	sing	1.09Å	1.10Å
C16	O4	doub	1.22Å	1.23Å
C16	O5	sing	1.35Å	1.23Å
C17	O1	sing	1.43Å	1.49Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C17	H173	sing	1.09Å	1.10Å
O5	H51	sing	0.97Å	0.95Å
O6	H61	sing	0.97Å	0.95Å
O7	N1	doub	1.42Å	1.07Å
O8	N1	sing	1.22Å	1.23Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	119.8°	119.6°
C2	C1	C16	113.2°	120.2°
C1	C2	C3	122.2°	120.6°
C1	C2	H21	118.9°	119.7°
C6	C1	C16	126.7°	120.2°
C1	C6	C5	118.9°	119.6°
C1	C6	C10	122.4°	121.0°
C1	C16	O4	125.8°	120.0°
C1	C16	O5	123.9°	120.0°
C3	C2	H21	118.9°	119.7°
C2	C3	C4	121.5°	120.4°
C2	C3	O2	125.5°	131.0°
C4	C3	O2	113.0°	108.5°
C3	C4	C5	120.9°	119.9°
C3	C4	O3	107.5°	108.7°
C3	O2	C15	103.5°	105.4°
C5	C4	O3	131.6°	131.4°
C4	C5	C6	116.7°	119.9°
C4	C5	C7	123.8°	121.0°
C4	O3	C15	106.1°	105.5°
C6	C5	C7	119.5°	119.1°
C5	C6	C10	118.6°	119.4°
C5	C7	C8	118.8°	119.7°
C5	C7	C11	124.4°	120.5°
C6	C10	C9	120.3°	120.0°
C6	C10	N1	128.7°	120.0°
C8	C7	C11	116.8°	119.8°
C7	C8	C9	119.5°	120.7°
C7	C8	C14	120.8°	119.1°
C7	C11	C12	122.2°	120.1°
C7	C11	H111	118.9°	119.9°
C9	C8	C14	119.7°	120.2°
C8	C9	C10	123.1°	121.1°
C8	C9	H91	118.4°	119.5°
C8	C14	C13	118.0°	119.7°
C8	C14	O1	116.3°	120.1°
C10	C9	H91	118.4°	119.4°
C9	C10	N1	109.2°	120.0°
C10	N1	O7	130.4°	120.0°
C10	N1	O8	96.2°	120.0°
C12	C11	H111	118.9°	120.0°
C11	C12	C13	120.7°	120.7°
C11	C12	H121	119.6°	119.6°
C13	C12	H121	119.6°	119.6°
C12	C13	C14	121.5°	120.5°
C12	C13	O6	117.6°	119.7°
C14	C13	O6	120.9°	119.8°
C13	C14	O1	122.3°	120.2°
C13	O6	H61	109.5°	106.8°
C14	O1	C17	170.4°	106.8°
O2	C15	O3	109.9°	103.7°
O2	C15	H151	109.3°	110.6°
O2	C15	H152	109.3°	110.6°
O3	C15	H151	109.3°	110.6°
O3	C15	H152	109.2°	110.6°
H151	C15	H152	109.8°	110.6°
O4	C16	O5	105.2°	120.0°
C16	O5	H51	109.5°	120.0°
O1	C17	H171	109.5°	109.4°
O1	C17	H172	109.5°	109.5°
O1	C17	H173	109.5°	109.4°
H171	C17	H172	109.4°	109.5°
H171	C17	H173	109.5°	109.4°
H172	C17	H173	109.5°	109.5°
O7	N1	O8	129.3°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C16	173.1°	179.9°
C1	C2	C3	H21	180.0°	180.0°
C1	C2	C3	C4	0.0°	0.0°
C1	C2	C3	O2	179.7°	179.9°
C2	C1	C6	C5	0.5°	0.1°
C2	C1	C6	C10	179.7°	179.9°
C2	C1	C16	O4	127.5°	119.8°
C2	C1	C16	O5	23.3°	60.3°
C6	C1	C2	C3	0.3°	0.1°
C6	C1	C2	H21	179.7°	179.9°
C1	C6	C5	C4	0.4°	0.4°
C1	C6	C5	C10	179.8°	179.8°
C1	C6	C5	C7	179.4°	179.5°
C1	C6	C10	C9	178.4°	179.9°
C1	C6	C10	N1	18.6°	0.1°
C6	C1	C16	O4	59.0°	60.3°
C6	C1	C16	O5	150.2°	119.6°
C16	C1	C2	C3	174.3°	180.0°
C16	C1	C2	H21	5.7°	0.0°
C16	C1	C6	C5	173.6°	179.8°
C16	C1	C6	C10	6.6°	0.0°
C1	C16	O4	O5	155.2°	179.9°
C1	C16	O5	H51	155.8°	180.0°
C2	C3	C4	O2	179.8°	180.0°
C2	C3	C4	C5	0.0°	0.3°
C2	C3	C4	O3	179.8°	180.0°
C2	C3	O2	C15	179.8°	162.7°
H21	C2	C3	C4	180.0°	180.0°
H21	C2	C3	O2	0.3°	0.1°
C3	C4	C5	O3	179.8°	179.6°
C3	C4	C5	C6	0.2°	0.5°
C3	C4	C5	C7	179.7°	179.6°
C4	C3	O2	C15	0.1°	17.3°
C3	C4	O3	C15	0.0°	17.3°
O2	C3	C4	C5	179.8°	179.7°
O2	C3	C4	O3	0.1°	0.0°
C3	O2	C15	O3	0.1°	27.2°
C3	O2	C15	H151	119.9°	91.4°
C3	O2	C15	H152	119.9°	145.8°
C4	C5	C6	C7	179.9°	179.1°
C4	C5	C6	C10	179.8°	179.8°
C4	C5	C7	C8	179.2°	179.9°
C4	C5	C7	C11	0.3°	0.4°
C5	C4	O3	C15	179.8°	162.3°
O3	C4	C5	C6	180.0°	179.9°
O3	C4	C5	C7	0.1°	0.8°
C4	O3	C15	O2	0.0°	27.2°
C4	O3	C15	H151	120.0°	91.4°
C4	O3	C15	H152	119.9°	145.8°
C6	C5	C7	C8	0.7°	0.8°
C6	C5	C7	C11	179.9°	179.6°
C5	C6	C10	C9	1.4°	0.2°
C5	C6	C10	N1	161.6°	179.7°
C7	C5	C6	C10	0.4°	0.7°
C5	C7	C8	C11	179.5°	179.6°
C5	C7	C8	C9	0.7°	0.5°
C5	C7	C8	C14	179.2°	179.7°
C5	C7	C11	C12	179.5°	180.0°
C5	C7	C11	H111	0.5°	0.1°
C6	C10	C9	C8	1.4°	0.1°
C6	C10	C9	N1	166.0°	179.9°
C6	C10	C9	H91	178.6°	179.8°
C6	C10	N1	O7	23.0°	63.5°
C6	C10	N1	O8	178.9°	116.6°
C7	C8	C9	C14	179.9°	179.3°
C7	C8	C9	C10	0.3°	0.0°
C7	C8	C9	H91	179.7°	180.0°
C8	C7	C11	C12	0.0°	0.4°
C8	C7	C11	H111	180.0°	179.6°
C7	C8	C14	C13	0.4°	0.6°
C7	C8	C14	O1	159.2°	179.7°
C11	C7	C8	C9	179.8°	179.9°
C11	C7	C8	C14	0.3°	0.6°
C7	C11	C12	H111	180.0°	179.9°
C7	C11	C12	C13	0.3°	0.0°
C7	C11	C12	H121	179.8°	179.9°
C8	C9	C10	H91	180.0°	179.9°
C8	C9	C10	N1	164.6°	180.0°
C9	C8	C14	C13	179.7°	179.8°
C9	C8	C14	O1	20.7°	0.4°
C14	C8	C9	C10	179.8°	179.3°
C14	C8	C9	H91	0.3°	0.8°
C8	C14	C13	C12	0.1°	0.3°
C8	C14	C13	O1	158.3°	179.7°
C8	C14	C13	O6	180.0°	179.7°
C8	C14	O1	C17	53.2°	90.3°
C9	C10	N1	O7	141.5°	116.5°
C9	C10	N1	O8	16.7°	63.5°
H91	C9	C10	N1	15.4°	0.1°
C10	N1	O7	O8	151.4°	180.0°
C11	C12	C13	H121	180.0°	180.0°
C11	C12	C13	C14	0.2°	0.0°
C11	C12	C13	O6	179.7°	180.0°
H111	C11	C12	C13	179.7°	179.9°
H111	C11	C12	H121	0.3°	0.2°
C12	C13	C14	O6	179.9°	180.0°
C12	C13	C14	O1	158.2°	180.0°
C12	C13	O6	H61	179.6°	90.0°
H121	C12	C13	C14	179.8°	180.0°
H121	C12	C13	O6	0.2°	0.0°
C13	C14	O1	C17	105.4°	90.0°
C14	C13	O6	H61	0.4°	90.0°
O6	C13	C14	O1	21.8°	0.0°
C14	O1	C17	H171	61.5°	180.0°
C14	O1	C17	H172	178.5°	60.0°
C14	O1	C17	H173	58.5°	60.1°
O2	C15	O3	H151	120.0°	118.5°
O2	C15	O3	H152	119.8°	118.6°
O2	C15	H151	H152	119.9°	122.8°
O3	C15	H151	H152	119.8°	122.9°
O4	C16	O5	H51	0.0°	0.1°
O1	C17	H171	H172	120.0°	120.1°
O1	C17	H171	H173	120.0°	119.9°
O1	C17	H172	H173	120.0°	120.0°
H171	C17	H172	H173	120.0°	120.0°

Definition date:	2000-10-06
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1FV0