L6C

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C2	doub	1.21Å	1.22Å
C2	C3	sing	1.51Å	1.48Å
C2	HXT	sing	1.08Å	1.08Å
C3	C4	sing	1.53Å	1.47Å
C4	C12	sing	1.51Å	1.49Å
C4	N1	sing	1.47Å	1.44Å
C12	C17	sing	1.38Å	1.40Å	Aromatic
C12	C13	doub	1.38Å	1.39Å	Aromatic
C17	C16	doub	1.38Å	1.40Å	Aromatic
C16	C15	sing	1.38Å	1.39Å	Aromatic
C15	C14	doub	1.38Å	1.38Å	Aromatic
C14	C13	sing	1.38Å	1.40Å	Aromatic
N1	C5	sing	1.35Å	1.44Å
C5	O2	doub	1.22Å	1.24Å
C5	O3	sing	1.35Å	1.37Å
O3	C6	sing	1.36Å	1.37Å
C6	C7	sing	1.39Å	1.40Å	Aromatic
C6	C11	doub	1.39Å	1.40Å	Aromatic
C7	C8	doub	1.38Å	1.38Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C9	C10	doub	1.38Å	1.39Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
C3	H31C	sing	1.09Å	1.10Å
C3	H32C	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
N1	H1	sing	0.97Å	1.00Å
C17	H17	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C2	C3	119.4°	120.1°
O1	C2	HXT	120.3°	120.0°
C3	C2	HXT	120.3°	120.0°
C2	C3	C4	102.7°	109.5°
C2	C3	H31C	111.2°	109.4°
C2	C3	H32C	111.1°	109.4°
C3	C4	C12	114.4°	109.5°
C3	C4	N1	105.9°	109.5°
C4	C3	H31C	111.1°	109.5°
C4	C3	H32C	111.1°	109.5°
C3	C4	H4	109.5°	109.4°
C12	C4	N1	107.8°	109.5°
C4	C12	C17	121.1°	120.0°
C4	C12	C13	122.0°	120.0°
C12	C4	H4	109.2°	109.5°
C4	N1	C5	109.0°	120.0°
N1	C4	H4	109.9°	109.4°
C4	N1	H1	125.5°	119.9°
C17	C12	C13	116.9°	120.0°
C12	C17	C16	121.8°	120.0°
C12	C17	H17	119.1°	120.0°
C12	C13	C14	121.7°	120.1°
C12	C13	H13	119.2°	120.0°
C17	C16	C15	120.2°	120.0°
C16	C17	H17	119.1°	120.0°
C17	C16	H16	119.9°	120.0°
C16	C15	C14	118.9°	120.0°
C15	C16	H16	119.9°	120.0°
C16	C15	H15	120.6°	120.0°
C15	C14	C13	120.6°	120.0°
C14	C15	H15	120.5°	120.0°
C15	C14	H14	119.7°	120.0°
C14	C13	H13	119.1°	120.0°
C13	C14	H14	119.7°	120.0°
N1	C5	O2	119.6°	120.0°
N1	C5	O3	116.7°	120.0°
C5	N1	H1	125.5°	120.0°
O2	C5	O3	119.7°	120.0°
C5	O3	C6	118.3°	117.0°
O3	C6	C7	120.8°	120.1°
O3	C6	C11	120.5°	120.1°
C7	C6	C11	118.7°	119.9°
C6	C7	C8	120.1°	119.9°
C6	C7	H7	120.0°	120.0°
C6	C11	C10	120.4°	120.0°
C6	C11	H11	119.8°	120.0°
C7	C8	C9	121.0°	120.1°
C8	C7	H7	119.9°	120.1°
C7	C8	H8	119.5°	119.9°
C8	C9	C10	119.1°	120.1°
C9	C8	H8	119.5°	120.0°
C8	C9	H9	120.4°	119.9°
C9	C10	C11	120.8°	120.0°
C10	C9	H9	120.5°	119.9°
C9	C10	H10	119.7°	120.0°
C10	C11	H11	119.8°	120.0°
C11	C10	H10	119.6°	120.0°
H31C	C3	H32C	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C2	C3	HXT	180.0°	179.7°
O1	C2	C3	C4	41.6°	125.0°
O1	C2	C3	H31C	160.5°	114.9°
O1	C2	C3	H32C	77.4°	4.9°
C2	C3	C4	H31C	118.9°	120.0°
C2	C3	C4	H32C	118.9°	120.0°
C2	C3	C4	C12	175.5°	175.0°
C2	C3	C4	N1	65.9°	65.0°
C2	C3	H31C	H32C	123.2°	119.9°
C2	C3	C4	H4	52.5°	55.0°
HXT	C2	C3	C4	138.4°	54.7°
HXT	C2	C3	H31C	19.5°	65.3°
HXT	C2	C3	H32C	102.7°	174.8°
C3	C4	C12	N1	117.5°	120.0°
C3	C4	C12	H4	123.1°	120.0°
C3	C4	N1	H4	118.1°	119.9°
C3	C4	C12	C17	103.1°	100.0°
C3	C4	C12	C13	79.0°	80.3°
C3	C4	N1	C5	136.1°	85.0°
C4	C3	H31C	H32C	123.1°	120.0°
C3	C4	N1	H1	43.9°	95.0°
C12	C4	N1	H4	118.9°	120.0°
C4	C12	C17	C13	178.1°	179.7°
C4	C12	C17	C16	179.4°	180.0°
C4	C12	C13	C14	179.5°	179.8°
C12	C4	N1	C5	101.0°	155.0°
C12	C4	C3	H31C	65.6°	65.0°
C12	C4	C3	H32C	56.5°	55.0°
C12	C4	N1	H1	79.0°	25.0°
C4	C12	C17	H17	0.7°	0.1°
C4	C12	C13	H13	0.5°	0.0°
N1	C4	C12	C17	139.4°	139.9°
N1	C4	C12	C13	38.5°	39.7°
C4	N1	C5	H1	180.0°	180.0°
C4	N1	C5	O2	12.5°	0.0°
C4	N1	C5	O3	170.0°	180.0°
N1	C4	C3	H31C	53.0°	55.0°
N1	C4	C3	H32C	175.1°	175.0°
C12	C17	C16	H17	180.0°	179.9°
C12	C17	C16	C15	0.4°	0.1°
C17	C12	C13	C14	1.4°	0.6°
C17	C12	C4	H4	20.0°	19.9°
C17	C12	C13	H13	178.6°	179.7°
C12	C17	C16	H16	179.6°	179.9°
C13	C12	C17	C16	1.3°	0.3°
C12	C13	C14	C15	0.6°	0.5°
C12	C13	C14	H13	180.0°	179.7°
C13	C12	C4	H4	157.9°	159.7°
C13	C12	C17	H17	178.7°	179.8°
C12	C13	C14	H14	179.3°	179.7°
C17	C16	C15	H16	180.0°	180.0°
C17	C16	C15	C14	0.4°	0.0°
C17	C16	C15	H15	179.6°	180.0°
C16	C15	C14	H15	180.0°	180.0°
C16	C15	C14	C13	0.3°	0.2°
C15	C16	C17	H17	179.6°	179.9°
C16	C15	C14	H14	179.7°	180.0°
C15	C14	C13	H14	180.0°	179.8°
C15	C14	C13	H13	179.4°	179.8°
C14	C15	C16	H16	179.5°	180.0°
C13	C14	C15	H15	179.7°	179.8°
N1	C5	O2	O3	156.9°	180.0°
N1	C5	O3	C6	160.9°	175.1°
C5	N1	C4	H4	18.0°	35.0°
O2	C5	O3	C6	3.3°	4.9°
O2	C5	N1	H1	167.5°	180.0°
C5	O3	C6	C7	72.5°	77.1°
C5	O3	C6	C11	108.1°	103.2°
O3	C5	N1	H1	10.0°	0.0°
O3	C6	C7	C11	179.4°	179.7°
O3	C6	C7	C8	179.9°	180.0°
O3	C6	C11	C10	179.7°	179.7°
O3	C6	C7	H7	0.1°	0.1°
O3	C6	C11	H11	0.3°	0.1°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	C9	0.1°	0.0°
C7	C6	C11	C10	0.3°	0.5°
C7	C6	C11	H11	179.7°	179.7°
C6	C7	C8	H8	179.9°	180.0°
C11	C6	C7	C8	0.7°	0.2°
C6	C11	C10	C9	0.6°	0.5°
C6	C11	C10	H11	180.0°	179.8°
C11	C6	C7	H7	179.3°	179.8°
C6	C11	C10	H10	179.4°	179.7°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.9°	0.0°
C7	C8	C9	H9	179.2°	179.9°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	C11	1.2°	0.3°
C9	C8	C7	H7	179.9°	179.9°
C8	C9	C10	H10	178.8°	180.0°
C9	C10	C11	H10	180.0°	179.8°
C9	C10	C11	H11	179.4°	179.7°
C10	C9	C8	H8	179.2°	179.9°
C11	C10	C9	H9	178.8°	179.8°
H31C	C3	C4	H4	171.4°	175.0°
H32C	C3	C4	H4	66.4°	65.0°
H4	C4	N1	H1	162.0°	145.1°
H17	C17	C16	H16	0.4°	0.0°
H13	C13	C14	H14	0.7°	0.1°
H16	C16	C15	H15	0.5°	0.0°
H15	C15	C14	H14	0.3°	0.0°
H7	C7	C8	H8	0.1°	0.0°
H11	C11	C10	H10	0.6°	0.1°
H8	C8	C9	H9	0.8°	0.0°
H9	C9	C10	H10	1.2°	0.0°

Release date:	2013-05-22
Definition date:	2013-02-11
Last modified:	2024-09-27
Release status:	REL
Processing site:	EBI
Derived from:	3ZMI