3KD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.56Å	1.53Å
C	C11	sing	1.51Å	1.50Å
C1	N	sing	1.48Å	1.46Å
C12	C11	doub	1.30Å	1.34Å
C12	C13	sing	1.50Å	1.48Å
C11	C10	sing	1.52Å	1.50Å
N	C10	sing	1.49Å	1.48Å
N	C2	sing	1.46Å	1.47Å
O1	C13	sing	1.43Å	1.42Å
C13	C14	sing	1.52Å	1.51Å
C10	C9	sing	1.54Å	1.52Å
C2	C3	sing	1.52Å	1.51Å
C9	C14	sing	1.52Å	1.50Å
C9	C8	sing	1.51Å	1.48Å
C14	O	sing	1.43Å	1.41Å
C3	C8	sing	1.39Å	1.40Å	Aromatic
C3	C4	doub	1.40Å	1.39Å	Aromatic
C8	C7	doub	1.39Å	1.39Å	Aromatic
C4	C5	sing	1.39Å	1.38Å	Aromatic
C7	C6	sing	1.39Å	1.37Å	Aromatic
C5	C6	doub	1.40Å	1.37Å	Aromatic
C5	O3	sing	1.35Å	1.38Å
C6	O2	sing	1.35Å	1.38Å
O3	C15	sing	1.44Å	1.43Å
O2	C15	sing	1.44Å	1.43Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.08Å	1.08Å
C7	H6	sing	1.08Å	1.08Å
C9	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.08Å	1.08Å
C13	H10	sing	1.09Å	1.10Å
C14	H11	sing	1.09Å	1.10Å
C15	H12	sing	1.09Å	1.10Å
C15	H13	sing	1.09Å	1.10Å
O1	H14	sing	0.97Å	0.95Å
C	H16	sing	1.09Å	1.10Å
C	H17	sing	1.09Å	1.10Å
O	H18	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C	C11	104.1°	105.3°
C	C1	N	104.3°	104.0°
C	C1	H1	110.8°	110.5°
C	C1	H2	110.7°	110.7°
C1	C	H16	110.8°	110.4°
C1	C	H17	110.8°	110.3°
C	C11	C12	128.7°	133.3°
C	C11	C10	106.8°	104.5°
C11	C	H16	110.8°	110.3°
C11	C	H17	110.8°	110.3°
C1	N	C10	103.6°	101.7°
C1	N	C2	118.6°	116.4°
N	C1	H1	110.7°	110.5°
N	C1	H2	110.7°	110.6°
C11	C12	C13	120.8°	122.7°
C12	C11	C10	124.0°	122.2°
C11	C12	H9	119.6°	118.6°
C12	C13	O1	107.2°	108.4°
C12	C13	C14	114.1°	114.9°
C13	C12	H9	119.6°	118.6°
C12	C13	H10	109.3°	108.4°
C11	C10	N	103.0°	104.4°
C11	C10	C9	103.9°	107.4°
C11	C10	H8	114.0°	113.2°
C10	N	C2	97.4°	106.5°
N	C10	C9	106.8°	105.9°
N	C10	H8	114.4°	112.7°
N	C2	C3	110.8°	110.3°
N	C2	H3	109.1°	109.3°
N	C2	H4	109.2°	109.3°
O1	C13	C14	107.2°	108.4°
O1	C13	H10	110.1°	108.1°
C13	O1	H14	109.5°	114.0°
C13	C14	C9	108.7°	111.3°
C13	C14	O	109.2°	109.1°
C14	C13	H10	108.8°	108.4°
C13	C14	H11	111.2°	109.1°
C10	C9	C14	106.4°	106.9°
C10	C9	C8	102.6°	105.5°
C10	C9	H7	111.6°	110.4°
C9	C10	H8	113.6°	112.5°
C2	C3	C8	119.2°	123.1°
C2	C3	C4	120.5°	116.3°
C3	C2	H3	109.2°	109.3°
C3	C2	H4	109.1°	109.3°
C14	C9	C8	111.4°	114.7°
C9	C14	O	103.0°	109.1°
C14	C9	H7	112.0°	109.6°
C9	C14	H11	111.4°	109.2°
C9	C8	C3	121.1°	119.9°
C9	C8	C7	118.3°	118.3°
C8	C9	H7	112.3°	109.7°
O	C14	H11	112.9°	109.0°
C14	O	H18	109.5°	114.0°
C8	C3	C4	120.2°	120.6°
C3	C8	C7	120.6°	121.7°
C3	C4	C5	118.1°	118.1°
C3	C4	H5	121.0°	121.0°
C8	C7	C6	118.2°	117.8°
C8	C7	H6	120.9°	121.1°
C4	C5	C6	121.3°	121.0°
C4	C5	O3	128.7°	130.3°
C5	C4	H5	121.0°	120.9°
C7	C6	C5	121.7°	120.8°
C7	C6	O2	128.2°	130.4°
C6	C7	H6	120.9°	121.1°
C6	C5	O3	110.0°	108.8°
C5	C6	O2	109.9°	108.8°
C5	O3	C15	105.6°	105.6°
C6	O2	C15	105.5°	105.5°
O3	C15	O2	108.4°	104.0°
O3	C15	H12	109.8°	110.5°
O3	C15	H13	109.7°	110.7°
O2	C15	H12	109.7°	110.5°
O2	C15	H13	109.8°	110.5°
H1	C1	H2	109.5°	110.4°
H3	C2	H4	109.5°	109.3°
H12	C15	H13	109.5°	110.4°
H16	C	H17	109.5°	110.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C	C11	H16	119.1°	119.0°
C1	C	C11	H17	119.2°	118.9°
C	C1	N	H1	119.2°	118.6°
C	C1	N	H2	119.2°	118.9°
C1	C	C11	C12	169.6°	171.8°
C1	C	C11	C10	3.5°	5.1°
C	C1	N	C10	40.0°	40.8°
C	C1	N	C2	146.4°	156.1°
C	C1	H1	H2	122.4°	122.9°
C1	C	H16	H17	122.5°	122.1°
C11	C	C1	N	22.2°	22.2°
C	C11	C12	C10	172.0°	176.4°
C	C11	C12	C13	168.0°	174.5°
C	C11	C10	N	27.6°	30.6°
C	C11	C10	C9	138.9°	142.7°
C11	C	C1	H1	97.0°	140.7°
C11	C	C1	H2	141.4°	96.6°
C	C11	C10	H8	97.0°	92.4°
C	C11	C12	H9	12.1°	5.4°
C11	C	H16	H17	122.5°	122.0°
C1	N	C10	C11	41.9°	44.8°
C1	N	C10	C2	121.9°	122.4°
C1	N	C10	C9	151.0°	158.0°
C1	N	C2	C3	171.0°	162.3°
N	C1	H1	H2	122.4°	122.6°
C1	N	C2	H3	50.8°	77.5°
C1	N	C2	H4	68.8°	42.0°
C1	N	C10	H8	82.4°	78.5°
N	C1	C	H16	96.9°	96.8°
N	C1	C	H17	141.4°	141.1°
C11	C12	C13	H9	180.0°	179.9°
C12	C11	C10	N	145.9°	146.7°
C11	C12	C13	O1	114.3°	123.0°
C11	C12	C13	C14	4.3°	1.6°
C12	C11	C10	C9	34.6°	34.6°
C12	C11	C10	H8	89.5°	90.3°
C11	C12	C13	H10	126.4°	119.8°
C12	C11	C	H16	50.5°	52.7°
C12	C11	C	H17	71.2°	69.3°
C13	C12	C11	C10	4.0°	1.9°
C12	C13	O1	C14	123.0°	125.3°
C12	C13	O1	H10	118.8°	117.3°
C12	C13	C14	H10	122.3°	121.4°
C12	C13	C14	C9	36.9°	29.0°
C12	C13	C14	O	74.8°	91.4°
C12	C13	C14	H11	159.9°	149.5°
C12	C13	O1	H14	180.0°	60.0°
C11	C10	N	C9	109.1°	113.2°
C11	C10	N	H8	124.3°	123.3°
C11	C10	N	C2	163.8°	167.2°
C11	C10	C9	H8	124.4°	125.3°
C11	C10	C9	C14	65.8°	62.4°
C11	C10	C9	C8	177.1°	175.1°
C11	C10	C9	H7	56.6°	56.7°
C10	C11	C12	H9	176.0°	178.2°
C10	C11	C	H16	122.6°	124.1°
C10	C11	C	H17	115.7°	113.8°
N	C10	C9	H8	127.1°	123.6°
C10	N	C2	C3	61.0°	49.7°
N	C10	C9	C14	174.3°	173.6°
N	C10	C9	C8	68.6°	64.0°
C10	N	C1	H1	79.3°	159.4°
C10	N	C1	H2	159.1°	78.1°
C10	N	C2	H3	59.2°	169.9°
C10	N	C2	H4	178.8°	70.5°
N	C10	C9	H7	51.9°	54.5°
C2	N	C10	C9	87.1°	79.6°
N	C2	C3	H3	120.2°	120.2°
N	C2	C3	H4	120.2°	120.3°
N	C2	C3	C8	27.8°	12.0°
N	C2	C3	C4	156.5°	168.0°
C2	N	C1	H1	27.2°	85.4°
C2	N	C1	H2	94.5°	37.2°
N	C2	H3	H4	119.4°	119.6°
C2	N	C10	H8	39.4°	43.9°
O1	C13	C14	H10	119.1°	117.2°
O1	C13	C14	C9	81.7°	92.4°
O1	C13	C14	O	166.6°	147.2°
O1	C13	C12	H9	65.7°	56.9°
O1	C13	C14	H11	41.3°	28.1°
C13	C14	C9	C10	69.9°	61.1°
C13	C14	C9	O	115.8°	120.4°
C13	C14	C9	H11	122.9°	120.5°
C13	C14	C9	C8	179.0°	177.7°
C13	C14	O	H11	124.3°	119.1°
C13	C14	C9	H7	52.3°	58.5°
C14	C13	C12	H9	175.7°	178.3°
C14	C13	O1	H14	57.0°	174.7°
C13	C14	O	H18	180.0°	58.2°
C10	C9	C14	C8	111.1°	116.6°
C10	C9	C14	H7	122.2°	119.6°
C10	C9	C8	H7	120.0°	118.9°
C10	C9	C14	O	45.9°	59.3°
C10	C9	C8	C3	28.1°	25.7°
C10	C9	C8	C7	154.6°	154.4°
C10	C9	C14	H11	167.3°	178.4°
C2	C3	C8	C9	10.2°	0.3°
C2	C3	C8	C4	175.8°	179.9°
C2	C3	C8	C7	172.6°	179.9°
C2	C3	C4	C5	174.1°	179.9°
C3	C2	H3	H4	119.4°	119.6°
C2	C3	C4	H5	5.9°	0.1°
C14	C9	C8	H7	126.5°	123.8°
C9	C14	O	H11	120.3°	119.1°
C14	C9	C8	C3	141.6°	143.1°
C14	C9	C8	C7	41.1°	37.1°
C14	C9	C10	H8	58.7°	62.9°
C9	C14	C13	H10	159.3°	150.4°
C9	C14	O	H18	64.5°	180.0°
C8	C9	C14	O	65.2°	57.2°
C9	C8	C3	C7	177.2°	179.8°
C9	C8	C3	C4	174.0°	179.8°
C9	C8	C7	C6	175.1°	179.8°
C9	C8	C7	H6	4.9°	0.3°
C8	C9	C10	H8	58.5°	59.6°
C8	C9	C14	H11	56.1°	61.8°
O	C14	C9	H7	168.1°	179.0°
O	C14	C13	H10	47.5°	30.0°
C8	C3	C4	C5	1.6°	0.0°
C3	C8	C7	C6	2.2°	0.0°
C8	C3	C2	H3	92.4°	132.2°
C8	C3	C2	H4	148.0°	108.2°
C8	C3	C4	H5	178.4°	179.9°
C3	C8	C7	H6	177.8°	179.9°
C3	C8	C9	H7	91.9°	93.2°
C4	C3	C8	C7	3.2°	0.1°
C3	C4	C5	H5	180.0°	180.0°
C3	C4	C5	C6	0.9°	0.0°
C3	C4	C5	O3	179.1°	179.9°
C4	C3	C2	H3	83.3°	47.8°
C4	C3	C2	H4	36.3°	71.7°
C8	C7	C6	H6	180.0°	179.9°
C8	C7	C6	C5	0.3°	0.1°
C8	C7	C6	O2	174.2°	180.0°
C7	C8	C9	H7	85.4°	86.7°
C4	C5	C6	C7	1.9°	0.1°
C4	C5	C6	O3	180.0°	179.9°
C4	C5	C6	O2	173.5°	179.9°
C4	C5	O3	C15	177.9°	163.5°
C7	C6	C5	O2	175.4°	180.0°
C7	C6	C5	O3	178.1°	180.0°
C7	C6	O2	C15	177.0°	163.4°
C6	C5	O3	C15	2.1°	16.6°
C5	C6	O2	C15	7.9°	16.5°
C6	C5	C4	H5	179.1°	180.0°
C5	C6	C7	H6	179.7°	180.0°
O3	C5	C6	O2	6.5°	0.1°
C5	O3	C15	O2	2.8°	26.0°
O3	C5	C4	H5	0.9°	0.1°
C5	O3	C15	H12	122.7°	92.6°
C5	O3	C15	H13	117.0°	144.7°
C6	O2	C15	O3	6.6°	26.0°
O2	C6	C7	H6	5.8°	0.1°
C6	O2	C15	H12	126.4°	92.7°
C6	O2	C15	H13	113.2°	144.8°
O3	C15	O2	H12	119.9°	118.6°
O3	C15	O2	H13	119.8°	118.8°
O3	C15	H12	H13	120.5°	122.8°
O2	C15	H12	H13	120.5°	122.6°
H1	C1	C	H16	143.9°	21.8°
H1	C1	C	H17	22.2°	100.4°
H2	C1	C	H16	22.2°	144.5°
H2	C1	C	H17	99.5°	22.3°
H7	C9	C10	H8	179.0°	178.0°
H7	C9	C14	H11	70.6°	62.0°
H9	C12	C13	H10	53.6°	60.3°
H10	C13	C14	H11	77.8°	89.0°
H10	C13	O1	H14	61.2°	57.3°
H11	C14	O	H18	55.7°	60.9°

Release date:	2014-10-22
Definition date:	2014-09-03
Last modified:	2014-10-17
Release status:	REL
Processing site:	EBI
Derived from:	4U4U