NXV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C1	doub	1.39Å	1.40Å	Aromatic
C1	C2	sing	1.40Å	1.41Å	Aromatic
C1	C7	sing	1.43Å	1.43Å
C3	C2	doub	1.36Å	1.42Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C4	C3	sing	1.40Å	1.40Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C20	C4	sing	1.47Å	1.45Å
C5	C4	doub	1.41Å	1.42Å	Aromatic
S10	C5	sing	1.76Å	1.75Å
C5	C6	sing	1.39Å	1.42Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C7	C8	trip	1.17Å	1.18Å
C8	C9	sing	1.47Å	1.45Å
C9	C23	sing	1.53Å	1.50Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
S10	C11	sing	1.81Å	1.76Å
C12	C11	sing	1.51Å	1.47Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C13	C12	doub	1.38Å	1.39Å	Aromatic
C17	C12	sing	1.38Å	1.39Å	Aromatic
C14	C13	sing	1.38Å	1.39Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C15	C14	doub	1.38Å	1.38Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
CL19	C15	sing	1.74Å	1.74Å
C15	C16	sing	1.38Å	1.43Å	Aromatic
CL18	C16	sing	1.74Å	1.72Å
C16	C17	doub	1.38Å	1.39Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
O21	C20	doub	1.22Å	1.22Å
O22	C20	sing	1.35Å	1.30Å
O22	HO22	sing	0.97Å	0.95Å
C23	O24	sing	1.43Å	1.44Å
C23	H23	sing	1.09Å	1.10Å
C23	H23A	sing	1.09Å	1.10Å
O24	HO24	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C1	C2	119.7°	120.1°
C6	C1	C7	120.0°	120.0°
C1	C6	C5	118.1°	119.8°
C1	C6	H6	120.9°	120.1°
C2	C1	C7	120.1°	119.9°
C1	C2	C3	122.4°	120.4°
C1	C2	H2	118.8°	119.8°
C1	C7	C8	179.9°	179.9°
C3	C2	H2	118.8°	119.8°
C2	C3	C4	118.2°	120.2°
C2	C3	H3	120.9°	119.9°
C4	C3	H3	120.9°	119.9°
C3	C4	C20	120.6°	120.0°
C3	C4	C5	119.4°	119.9°
C20	C4	C5	119.9°	120.1°
C4	C20	O21	115.6°	120.0°
C4	C20	O22	122.6°	120.0°
C4	C5	S10	119.1°	120.2°
C4	C5	C6	122.0°	119.6°
S10	C5	C6	118.8°	120.2°
C5	S10	C11	104.8°	103.0°
C5	C6	H6	121.0°	120.1°
C7	C8	C9	177.6°	179.9°
C8	C9	C23	109.4°	109.5°
C8	C9	H9	109.5°	109.5°
C8	C9	H9A	109.5°	109.5°
C23	C9	H9	109.5°	109.5°
C23	C9	H9A	109.5°	109.4°
C9	C23	O24	109.5°	109.5°
C9	C23	H23	109.5°	109.5°
C9	C23	H23A	109.5°	109.4°
H9	C9	H9A	109.5°	109.4°
S10	C11	C12	107.0°	109.5°
S10	C11	H11	110.3°	109.5°
S10	C11	H11A	110.3°	109.4°
C12	C11	H11	110.3°	109.5°
C12	C11	H11A	110.3°	109.5°
C11	C12	C13	118.7°	120.0°
C11	C12	C17	118.3°	120.0°
H11	C11	H11A	108.6°	109.5°
C13	C12	C17	123.0°	120.1°
C12	C13	C14	120.7°	120.0°
C12	C13	H13	119.7°	120.0°
C12	C17	C16	116.0°	120.0°
C12	C17	H17	122.0°	120.0°
C14	C13	H13	119.7°	120.0°
C13	C14	C15	118.5°	120.0°
C13	C14	H14	120.8°	120.0°
C15	C14	H14	120.8°	120.1°
C14	C15	CL19	120.5°	120.0°
C14	C15	C16	120.1°	120.0°
CL19	C15	C16	119.4°	120.0°
C15	C16	CL18	118.9°	120.0°
C15	C16	C17	121.7°	120.0°
CL18	C16	C17	119.3°	120.0°
C16	C17	H17	122.0°	120.0°
O21	C20	O22	121.8°	120.0°
C20	O22	HO22	109.5°	117.0°
O24	C23	H23	109.5°	109.5°
O24	C23	H23A	109.5°	109.5°
C23	O24	HO24	109.5°	114.0°
H23	C23	H23A	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C1	C2	C7	175.0°	179.7°
C6	C1	C2	C3	4.7°	0.3°
C6	C1	C2	H2	175.3°	179.7°
C1	C6	C5	C4	3.6°	0.6°
C1	C6	C5	S10	179.9°	179.7°
C1	C6	C5	H6	180.0°	179.4°
C6	C1	C7	C8	149.6°	10.4°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	3.2°	0.0°
C1	C2	C3	H3	176.8°	180.0°
C2	C1	C6	C5	4.7°	0.6°
C2	C1	C6	H6	175.3°	180.0°
C2	C1	C7	C8	35.5°	169.2°
C7	C1	C2	C3	179.7°	180.0°
C7	C1	C2	H2	0.3°	0.0°
C7	C1	C6	C5	179.7°	179.7°
C7	C1	C6	H6	0.3°	0.3°
C1	C7	C8	C9	83.2°	175.8°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C20	177.6°	179.9°
C2	C3	C4	C5	2.0°	0.0°
H2	C2	C3	C4	176.8°	180.0°
H2	C2	C3	H3	3.2°	0.0°
C3	C4	C20	C5	175.6°	180.0°
C3	C4	C5	S10	178.8°	180.0°
C3	C4	C5	C6	2.3°	0.3°
C3	C4	C20	O21	107.4°	180.0°
C3	C4	C20	O22	73.2°	0.0°
H3	C3	C4	C20	2.4°	0.0°
H3	C3	C4	C5	178.0°	180.0°
C20	C4	C5	S10	5.5°	0.0°
C20	C4	C5	C6	178.0°	179.7°
C4	C20	O21	O22	179.4°	179.9°
C4	C20	O22	HO22	179.4°	180.0°
C4	C5	S10	C6	176.6°	179.7°
C4	C5	C6	H6	176.3°	180.0°
C4	C5	S10	C11	163.5°	180.0°
C5	C4	C20	O21	68.2°	0.0°
C5	C4	C20	O22	111.2°	179.9°
S10	C5	C6	H6	0.1°	0.3°
C5	S10	C11	C12	179.9°	180.0°
C5	S10	C11	H11	60.1°	60.0°
C5	S10	C11	H11A	59.9°	60.0°
C6	C5	S10	C11	19.9°	0.3°
C7	C8	C9	C23	7.4°	165.0°
C7	C8	C9	H9	127.4°	75.0°
C7	C8	C9	H9A	112.6°	45.0°
C8	C9	C23	H9	120.0°	120.1°
C8	C9	C23	H9A	120.0°	120.0°
C8	C9	H9	H9A	120.0°	120.0°
C8	C9	C23	O24	98.0°	180.0°
C8	C9	C23	H23	142.0°	60.0°
C8	C9	C23	H23A	22.0°	60.1°
C23	C9	H9	H9A	120.0°	119.9°
C9	C23	O24	H23	120.0°	120.0°
C9	C23	O24	H23A	120.0°	119.9°
C9	C23	H23	H23A	120.0°	120.0°
C9	C23	O24	HO24	180.0°	179.9°
H9	C9	C23	O24	22.0°	59.9°
H9	C9	C23	H23	98.0°	180.0°
H9	C9	C23	H23A	142.0°	60.0°
H9A	C9	C23	O24	142.1°	60.0°
H9A	C9	C23	H23	22.0°	60.0°
H9A	C9	C23	H23A	98.0°	180.0°
S10	C11	C12	H11	120.0°	120.0°
S10	C11	C12	H11A	120.0°	120.0°
S10	C11	H11	H11A	121.0°	120.0°
S10	C11	C12	C13	93.5°	90.0°
S10	C11	C12	C17	87.6°	90.3°
C12	C11	H11	H11A	121.0°	120.0°
C11	C12	C13	C17	178.8°	179.7°
C11	C12	C13	C14	179.8°	180.0°
C11	C12	C13	H13	0.2°	0.0°
C11	C12	C17	C16	179.2°	179.8°
C11	C12	C17	H17	0.8°	0.3°
H11	C11	C12	C13	146.5°	30.0°
H11	C11	C12	C17	32.4°	149.7°
H11A	C11	C12	C13	26.5°	150.0°
H11A	C11	C12	C17	152.4°	29.7°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	2.7°	0.0°
C12	C13	C14	H14	177.3°	180.0°
C13	C12	C17	C16	0.4°	0.5°
C13	C12	C17	H17	179.6°	180.0°
C17	C12	C13	C14	1.5°	0.2°
C17	C12	C13	H13	178.6°	179.8°
C12	C17	C16	C15	0.7°	0.5°
C12	C17	C16	CL18	179.1°	179.8°
C12	C17	C16	H17	180.0°	179.5°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	CL19	175.0°	180.0°
C13	C14	C15	C16	3.0°	0.1°
H13	C13	C14	C15	177.3°	180.0°
H13	C13	C14	H14	2.7°	0.1°
C14	C15	CL19	C16	177.9°	179.9°
C14	C15	C16	CL18	179.6°	180.0°
C14	C15	C16	C17	2.0°	0.3°
H14	C14	C15	CL19	5.0°	0.1°
H14	C14	C15	C16	177.1°	180.0°
CL19	C15	C16	CL18	2.5°	0.1°
CL19	C15	C16	C17	175.9°	179.8°
C15	C16	CL18	C17	178.4°	179.7°
C15	C16	C17	H17	179.3°	180.0°
CL18	C16	C17	H17	0.9°	0.3°
O21	C20	O22	HO22	0.0°	0.1°
O24	C23	H23	H23A	120.0°	120.0°
H23	C23	O24	HO24	60.0°	60.0°
H23A	C23	O24	HO24	60.0°	60.0°

Definition date:	2011-01-19
Last modified:	2011-12-23
Release status:	REL
Processing site:	RCSB
Derived from:	3QCL