41X

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C8	doub	1.38Å	1.40Å	Aromatic
C7	C6	sing	1.38Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.40Å	Aromatic
C6	C5	doub	1.39Å	1.40Å	Aromatic
C9	C10	doub	1.38Å	1.39Å	Aromatic
C5	C10	sing	1.39Å	1.39Å	Aromatic
C5	O1	sing	1.36Å	1.38Å
C17	C18	doub	1.38Å	1.39Å	Aromatic
C17	C16	sing	1.38Å	1.40Å	Aromatic
C10	O2	sing	1.36Å	1.37Å
C18	C13	sing	1.38Å	1.39Å	Aromatic
C16	C15	doub	1.38Å	1.40Å	Aromatic
O1	C4	sing	1.43Å	1.43Å
C13	C4	sing	1.51Å	1.48Å
C13	C14	doub	1.38Å	1.41Å	Aromatic
C15	C14	sing	1.38Å	1.40Å	Aromatic
O2	C11	sing	1.43Å	1.43Å
C4	C	sing	1.53Å	1.53Å
C1	C	sing	1.53Å	1.52Å
C1	N	sing	1.47Å	1.48Å
C11	C12	sing	1.53Å	1.52Å
C	O	sing	1.43Å	1.42Å
N	C2	sing	1.47Å	1.49Å
O	C3	sing	1.43Å	1.43Å
C2	C3	sing	1.53Å	1.54Å
C12	H1	sing	1.09Å	1.10Å
C12	H2	sing	1.09Å	1.10Å
C12	H3	sing	1.09Å	1.10Å
C11	H4	sing	1.09Å	1.10Å
C11	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C7	H8	sing	1.08Å	1.08Å
C6	H9	sing	1.08Å	1.08Å
C4	H10	sing	1.09Å	1.10Å
C18	H11	sing	1.08Å	1.08Å
C17	H12	sing	1.08Å	1.08Å
C16	H13	sing	1.08Å	1.08Å
C15	H14	sing	1.08Å	1.08Å
C14	H15	sing	1.08Å	1.08Å
C	H16	sing	1.09Å	1.10Å
C3	H17	sing	1.09Å	1.10Å
C3	H18	sing	1.09Å	1.10Å
C2	H19	sing	1.09Å	1.10Å
C2	H20	sing	1.09Å	1.10Å
N	H21	sing	1.01Å	1.00Å
C1	H23	sing	1.09Å	1.10Å
C1	H24	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C7	C6	118.9°	120.1°
C7	C8	C9	120.2°	120.1°
C7	C8	H7	119.9°	119.9°
C8	C7	H8	120.6°	119.9°
C7	C6	C5	120.8°	120.0°
C6	C7	H8	120.6°	120.0°
C7	C6	H9	119.6°	119.9°
C8	C9	C10	120.4°	120.0°
C8	C9	H6	119.8°	120.0°
C9	C8	H7	119.9°	120.0°
C6	C5	C10	120.0°	119.8°
C6	C5	O1	117.9°	120.0°
C5	C6	H9	119.6°	120.0°
C9	C10	C5	119.7°	119.9°
C9	C10	O2	119.3°	120.1°
C10	C9	H6	119.8°	120.0°
C10	C5	O1	122.1°	120.2°
C5	C10	O2	121.0°	120.0°
C5	O1	C4	124.2°	117.0°
C18	C17	C16	120.8°	120.0°
C17	C18	C13	119.0°	120.0°
C17	C18	H11	120.5°	120.0°
C18	C17	H12	119.6°	120.0°
C17	C16	C15	120.0°	120.0°
C16	C17	H12	119.6°	120.0°
C17	C16	H13	120.0°	120.0°
C10	O2	C11	120.1°	117.0°
C18	C13	C4	119.6°	120.0°
C18	C13	C14	120.9°	120.0°
C13	C18	H11	120.5°	120.0°
C16	C15	C14	119.6°	120.1°
C15	C16	H13	120.0°	120.1°
C16	C15	H14	120.2°	120.0°
O1	C4	C13	111.0°	109.5°
O1	C4	C	108.0°	109.5°
O1	C4	H10	108.3°	109.5°
C4	C13	C14	119.5°	120.0°
C13	C4	C	114.4°	109.5°
C13	C4	H10	107.7°	109.4°
C13	C14	C15	119.7°	120.0°
C13	C14	H15	120.2°	120.0°
C14	C15	H14	120.2°	119.9°
C15	C14	H15	120.2°	120.0°
O2	C11	C12	110.7°	109.4°
O2	C11	H4	109.2°	109.5°
O2	C11	H5	109.2°	109.5°
C4	C	C1	116.0°	109.5°
C4	C	O	113.0°	109.5°
C	C4	H10	107.2°	109.5°
C4	C	H16	106.3°	109.5°
C	C1	N	103.8°	109.2°
C1	C	O	107.2°	109.3°
C1	C	H16	106.3°	109.5°
C	C1	H23	110.9°	109.5°
C	C1	H24	110.9°	109.5°
C1	N	C2	111.9°	110.8°
C1	N	H21	108.9°	111.0°
N	C1	H23	110.9°	109.5°
N	C1	H24	110.9°	109.5°
C11	C12	H1	109.5°	109.5°
C11	C12	H2	109.5°	109.5°
C11	C12	H3	109.5°	109.4°
C12	C11	H4	109.1°	109.5°
C12	C11	H5	109.2°	109.4°
C	O	C3	105.7°	113.7°
O	C	H16	107.5°	109.5°
N	C2	C3	113.6°	109.3°
N	C2	H19	108.4°	109.5°
N	C2	H20	108.4°	109.6°
C2	N	H21	108.8°	110.9°
O	C3	C2	109.9°	109.3°
O	C3	H17	109.4°	109.5°
O	C3	H18	109.4°	109.5°
C2	C3	H17	109.4°	109.5°
C2	C3	H18	109.3°	109.6°
C3	C2	H19	108.5°	109.5°
C3	C2	H20	108.5°	109.5°
H1	C12	H2	109.5°	109.4°
H1	C12	H3	109.5°	109.5°
H2	C12	H3	109.5°	109.5°
H4	C11	H5	109.5°	109.5°
H17	C3	H18	109.4°	109.5°
H19	C2	H20	109.5°	109.4°
H23	C1	H24	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C7	C6	H8	180.0°	180.0°
C7	C8	C9	H7	180.0°	180.0°
C8	C7	C6	C5	0.1°	0.3°
C7	C8	C9	C10	0.1°	0.1°
C7	C8	C9	H6	179.9°	179.9°
C8	C7	C6	H9	179.9°	180.0°
C6	C7	C8	C9	0.1°	0.0°
C7	C6	C5	H9	180.0°	179.7°
C7	C6	C5	C10	0.5°	0.6°
C7	C6	C5	O1	179.6°	180.0°
C6	C7	C8	H7	179.9°	180.0°
C8	C9	C10	H6	180.0°	179.9°
C8	C9	C10	C5	0.5°	0.3°
C8	C9	C10	O2	180.0°	180.0°
C9	C8	C7	H8	179.9°	180.0°
C6	C5	C10	C9	0.7°	0.6°
C6	C5	C10	O1	179.1°	179.5°
C6	C5	C10	O2	179.9°	179.7°
C6	C5	O1	C4	139.0°	5.5°
C5	C6	C7	H8	179.9°	179.7°
C9	C10	C5	O2	179.4°	179.7°
C9	C10	C5	O1	179.8°	180.0°
C9	C10	O2	C11	11.7°	0.0°
C10	C9	C8	H7	179.9°	180.0°
C10	C5	O1	C4	41.9°	175.1°
C5	C10	O2	C11	168.8°	179.8°
C5	C10	C9	H6	179.5°	179.8°
C10	C5	C6	H9	179.5°	179.7°
O1	C5	C10	O2	0.8°	0.3°
C5	O1	C4	C13	58.6°	84.6°
C5	O1	C4	C	175.2°	155.4°
O1	C5	C6	H9	0.4°	0.3°
C5	O1	C4	H10	59.5°	35.4°
C18	C17	C16	H12	180.0°	179.9°
C17	C18	C13	H11	180.0°	180.0°
C18	C17	C16	C15	0.1°	0.1°
C17	C18	C13	C4	179.2°	180.0°
C17	C18	C13	C14	0.4°	0.2°
C18	C17	C16	H13	179.9°	179.9°
C16	C17	C18	C13	0.0°	0.1°
C17	C16	C15	H13	180.0°	180.0°
C17	C16	C15	C14	0.0°	0.1°
C16	C17	C18	H11	180.0°	180.0°
C17	C16	C15	H14	179.9°	180.0°
C10	O2	C11	C12	116.6°	180.0°
C10	O2	C11	H4	3.6°	60.0°
C10	O2	C11	H5	123.2°	60.1°
O2	C10	C9	H6	0.1°	0.1°
C18	C13	C4	O1	55.6°	34.8°
C18	C13	C4	C14	178.9°	179.8°
C18	C13	C14	C15	0.5°	0.4°
C18	C13	C4	C	67.0°	85.2°
C18	C13	C4	H10	174.0°	154.8°
C13	C18	C17	H12	179.9°	179.9°
C18	C13	C14	H15	179.5°	179.7°
C16	C15	C14	C13	0.4°	0.4°
C16	C15	C14	H14	180.0°	179.9°
C15	C16	C17	H12	179.9°	180.0°
C16	C15	C14	H15	179.6°	179.8°
O1	C4	C13	C	122.5°	120.0°
O1	C4	C13	H10	118.5°	120.0°
O1	C4	C13	C14	123.3°	145.0°
O1	C4	C	H10	116.5°	120.0°
O1	C4	C	C1	55.1°	54.8°
O1	C4	C	O	179.5°	65.0°
O1	C4	C	H16	62.8°	174.9°
C4	C13	C14	C15	179.4°	179.8°
C13	C4	C	H10	119.3°	120.0°
C13	C4	C	C1	69.1°	174.8°
C13	C4	C	O	55.3°	55.0°
C4	C13	C18	H11	0.8°	0.0°
C4	C13	C14	H15	0.6°	0.1°
C13	C4	C	H16	173.0°	65.1°
C13	C14	C15	H15	180.0°	179.9°
C14	C13	C4	C	114.2°	95.0°
C14	C13	C4	H10	4.8°	25.0°
C14	C13	C18	H11	179.6°	179.8°
C13	C14	C15	H14	179.6°	179.7°
C14	C15	C16	H13	179.9°	179.9°
O2	C11	C12	H4	120.2°	120.0°
O2	C11	C12	H5	120.2°	120.0°
O2	C11	C12	H1	180.0°	60.0°
O2	C11	C12	H2	60.0°	60.0°
O2	C11	C12	H3	60.0°	180.0°
O2	C11	H4	H5	119.4°	120.0°
C4	C	C1	O	127.3°	119.9°
C4	C	C1	H16	117.9°	120.1°
C4	C	C1	N	159.5°	176.8°
C4	C	O	H16	117.0°	120.1°
C4	C	O	C3	153.9°	178.6°
C4	C	C1	H23	40.4°	63.3°
C4	C	C1	H24	81.4°	56.9°
C	C1	N	H23	119.1°	120.0°
C	C1	N	H24	119.1°	119.9°
C1	C	O	H16	114.0°	119.9°
C	C1	N	C2	55.5°	58.6°
C1	C	O	C3	77.1°	58.7°
C1	C	C4	H10	171.6°	65.2°
C	C1	N	H21	64.8°	65.2°
C	C1	H23	H24	122.6°	120.1°
N	C1	C	O	73.2°	56.8°
C1	N	C2	H21	120.4°	123.8°
C1	N	C2	C3	45.2°	58.6°
N	C1	C	H16	41.6°	63.1°
C1	N	C2	H19	165.8°	61.3°
C1	N	C2	H20	75.4°	178.6°
N	C1	H23	H24	122.6°	120.1°
C11	C12	H1	H2	120.0°	120.0°
C11	C12	H1	H3	120.0°	120.0°
C11	C12	H2	H3	120.0°	120.0°
C12	C11	H4	H5	119.4°	120.0°
C	O	C3	C2	61.0°	58.7°
O	C	C4	H10	64.0°	175.0°
C	O	C3	H17	178.9°	178.6°
C	O	C3	H18	59.1°	61.3°
O	C	C1	H23	167.7°	176.8°
O	C	C1	H24	45.9°	63.0°
N	C2	C3	O	46.4°	56.8°
N	C2	C3	H19	120.6°	119.9°
N	C2	C3	H20	120.6°	120.1°
N	C2	C3	H17	166.5°	176.7°
N	C2	C3	H18	73.7°	63.2°
N	C2	H19	H20	118.1°	120.1°
C2	N	C1	H23	174.6°	178.5°
C2	N	C1	H24	63.6°	61.3°
O	C3	C2	H17	120.1°	119.9°
O	C3	C2	H18	120.1°	120.0°
C3	O	C	H16	36.9°	61.3°
O	C3	H17	H18	119.8°	120.1°
O	C3	C2	H19	167.0°	63.1°
O	C3	C2	H20	74.2°	176.9°
C2	C3	H17	H18	119.8°	120.2°
C3	C2	H19	H20	118.2°	120.1°
C3	C2	N	H21	75.2°	65.2°
H1	C12	H2	H3	120.0°	120.0°
H1	C12	C11	H4	59.8°	60.0°
H1	C12	C11	H5	59.8°	180.0°
H2	C12	C11	H4	179.8°	179.9°
H2	C12	C11	H5	60.2°	60.0°
H3	C12	C11	H4	60.2°	60.0°
H3	C12	C11	H5	179.8°	60.0°
H6	C9	C8	H7	0.1°	0.1°
H7	C8	C7	H8	0.1°	0.0°
H8	C7	C6	H9	0.1°	0.0°
H10	C4	C	H16	53.7°	54.9°
H11	C18	C17	H12	0.1°	0.1°
H12	C17	C16	H13	0.1°	0.0°
H13	C16	C15	H14	0.1°	0.0°
H14	C15	C14	H15	0.4°	0.1°
H16	C	C1	H23	77.5°	56.8°
H16	C	C1	H24	160.7°	177.0°
H17	C3	C2	H19	72.9°	56.8°
H17	C3	C2	H20	45.9°	63.2°
H18	C3	C2	H19	46.9°	176.9°
H18	C3	C2	H20	165.7°	56.9°
H19	C2	N	H21	45.4°	174.9°
H20	C2	N	H21	164.2°	54.9°
H21	N	C1	H23	54.3°	54.8°
H21	N	C1	H24	176.1°	174.9°

Release date:	2015-05-13
Definition date:	2015-01-16
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	4XNX