5D4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C8	doub	1.21Å	1.21Å
C8	C9	sing	1.51Å	1.49Å
C8	N1	sing	1.35Å	1.34Å
N1	C7	sing	1.46Å	1.47Å
C7	C6	sing	1.53Å	1.54Å
C6	C5	sing	1.53Å	1.55Å
C5	C4	sing	1.53Å	1.53Å
C4	C3	sing	1.53Å	1.53Å
C3	C2	sing	1.53Å	1.52Å
C2	N	sing	1.46Å	1.47Å
N	C1	sing	1.35Å	1.37Å
C1	O	doub	1.21Å	1.25Å
C1	C	sing	1.51Å	1.52Å
C9	H91C	sing	1.09Å	1.10Å
C9	H92C	sing	1.09Å	1.10Å
C9	H93C	sing	1.09Å	1.10Å
N1	H1	sing	0.97Å	1.00Å
C7	H71C	sing	1.09Å	1.10Å
C7	H72C	sing	1.09Å	1.10Å
C6	H61C	sing	1.09Å	1.10Å
C6	H62C	sing	1.09Å	1.10Å
C5	H51C	sing	1.09Å	1.10Å
C5	H52C	sing	1.09Å	1.10Å
C4	H41C	sing	1.09Å	1.10Å
C4	H42C	sing	1.09Å	1.10Å
C3	H31C	sing	1.09Å	1.10Å
C3	H32C	sing	1.09Å	1.10Å
C2	H21C	sing	1.09Å	1.10Å
C2	H22C	sing	1.09Å	1.10Å
N	H	sing	0.97Å	1.00Å
C	HC1	sing	1.09Å	1.10Å
C	HC2	sing	1.09Å	1.10Å
C	HC3	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C8	C9	120.6°	119.9°
O1	C8	N1	121.0°	120.0°
C9	C8	N1	118.3°	120.0°
C8	C9	H91C	109.5°	109.4°
C8	C9	H92C	109.4°	109.4°
C8	C9	H93C	109.5°	109.5°
C8	N1	C7	125.3°	120.0°
C8	N1	H1	117.3°	120.0°
N1	C7	C6	113.4°	109.5°
C7	N1	H1	117.4°	120.0°
N1	C7	H71C	108.5°	109.5°
N1	C7	H72C	108.5°	109.5°
C7	C6	C5	115.0°	109.5°
C6	C7	H71C	108.4°	109.4°
C6	C7	H72C	108.5°	109.5°
C7	C6	H61C	108.1°	109.4°
C7	C6	H62C	108.1°	109.5°
C6	C5	C4	114.2°	109.5°
C5	C6	H61C	108.1°	109.5°
C5	C6	H62C	108.1°	109.5°
C6	C5	H51C	108.3°	109.5°
C6	C5	H52C	108.3°	109.5°
C5	C4	C3	112.3°	109.5°
C4	C5	H51C	108.3°	109.5°
C4	C5	H52C	108.3°	109.4°
C5	C4	H41C	108.8°	109.5°
C5	C4	H42C	108.8°	109.4°
C4	C3	C2	111.2°	109.5°
C3	C4	H41C	108.7°	109.5°
C3	C4	H42C	108.8°	109.5°
C4	C3	H31C	109.0°	109.5°
C4	C3	H32C	109.0°	109.5°
C3	C2	N	113.7°	109.5°
C2	C3	H31C	109.1°	109.4°
C2	C3	H32C	109.1°	109.5°
C3	C2	H21C	108.4°	109.4°
C3	C2	H22C	108.4°	109.4°
C2	N	C1	125.4°	120.0°
N	C2	H21C	108.4°	109.5°
N	C2	H22C	108.4°	109.5°
C2	N	H	117.3°	120.0°
N	C1	O	125.0°	120.0°
N	C1	C	114.2°	120.0°
C1	N	H	117.3°	120.0°
O	C1	C	120.7°	119.9°
C1	C	HC1	109.5°	109.4°
C1	C	HC2	109.4°	109.5°
C1	C	HC3	109.5°	109.5°
H91C	C9	H92C	109.5°	109.5°
H91C	C9	H93C	109.4°	109.5°
H92C	C9	H93C	109.5°	109.5°
H71C	C7	H72C	109.5°	109.5°
H61C	C6	H62C	109.5°	109.4°
H51C	C5	H52C	109.5°	109.5°
H41C	C4	H42C	109.5°	109.5°
H31C	C3	H32C	109.4°	109.4°
H21C	C2	H22C	109.5°	109.5°
HC1	C	HC2	109.5°	109.5°
HC1	C	HC3	109.5°	109.5°
HC2	C	HC3	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C8	C9	N1	178.2°	179.8°
O1	C8	N1	C7	176.2°	0.0°
O1	C8	C9	H91C	0.0°	90.0°
O1	C8	C9	H92C	120.0°	150.0°
O1	C8	C9	H93C	120.0°	30.0°
O1	C8	N1	H1	3.8°	179.9°
C9	C8	N1	C7	2.0°	179.7°
C8	C9	H91C	H92C	120.0°	119.9°
C8	C9	H91C	H93C	120.0°	120.0°
C8	C9	H92C	H93C	120.0°	120.0°
C9	C8	N1	H1	178.0°	0.2°
C8	N1	C7	H1	180.0°	179.9°
C8	N1	C7	C6	160.9°	179.9°
N1	C8	C9	H91C	178.2°	89.7°
N1	C8	C9	H92C	58.2°	30.2°
N1	C8	C9	H93C	61.8°	150.2°
C8	N1	C7	H71C	40.3°	60.0°
C8	N1	C7	H72C	78.6°	60.0°
N1	C7	C6	H71C	120.6°	120.0°
N1	C7	C6	H72C	120.6°	120.0°
N1	C7	C6	C5	143.3°	180.0°
N1	C7	H71C	H72C	118.2°	120.0°
N1	C7	C6	H61C	95.9°	60.0°
N1	C7	C6	H62C	22.5°	60.0°
C7	C6	C5	H61C	120.8°	120.0°
C7	C6	C5	H62C	120.8°	120.0°
C7	C6	C5	C4	72.3°	180.0°
C6	C7	N1	H1	19.2°	0.0°
C6	C7	H71C	H72C	118.2°	120.0°
C7	C6	H61C	H62C	117.5°	120.0°
C7	C6	C5	H51C	48.4°	60.0°
C7	C6	C5	H52C	167.0°	60.0°
C6	C5	C4	H51C	120.7°	120.0°
C6	C5	C4	H52C	120.7°	120.0°
C6	C5	C4	C3	93.6°	180.0°
C5	C6	C7	H71C	22.7°	60.0°
C5	C6	C7	H72C	96.1°	60.0°
C5	C6	H61C	H62C	117.5°	120.0°
C6	C5	H51C	H52C	117.9°	120.1°
C6	C5	C4	H41C	146.0°	60.0°
C6	C5	C4	H42C	26.9°	60.0°
C5	C4	C3	H41C	120.4°	120.0°
C5	C4	C3	H42C	120.4°	119.9°
C5	C4	C3	C2	135.1°	180.0°
C4	C5	C6	H61C	166.9°	60.0°
C4	C5	C6	H62C	48.5°	60.0°
C4	C5	H51C	H52C	117.9°	119.9°
C5	C4	H41C	H42C	118.7°	119.9°
C5	C4	C3	H31C	104.6°	60.0°
C5	C4	C3	H32C	14.9°	60.0°
C4	C3	C2	H31C	120.3°	120.0°
C4	C3	C2	H32C	120.3°	120.0°
C4	C3	C2	N	163.9°	180.0°
C3	C4	C5	H51C	27.1°	60.0°
C3	C4	C5	H52C	145.7°	60.0°
C3	C4	H41C	H42C	118.7°	120.1°
C4	C3	H31C	H32C	119.2°	120.0°
C4	C3	C2	H21C	75.5°	60.0°
C4	C3	C2	H22C	43.2°	59.9°
C3	C2	N	H21C	120.6°	119.9°
C3	C2	N	H22C	120.6°	120.0°
C3	C2	N	C1	135.7°	179.9°
C2	C3	C4	H41C	14.7°	60.0°
C2	C3	C4	H42C	104.4°	60.0°
C2	C3	H31C	H32C	119.2°	120.0°
C3	C2	H21C	H22C	118.0°	119.9°
C3	C2	N	H	44.3°	0.0°
C2	N	C1	H	180.0°	179.9°
C2	N	C1	O	7.9°	0.0°
C2	N	C1	C	167.8°	180.0°
N	C2	C3	H31C	43.6°	60.0°
N	C2	C3	H32C	75.9°	60.0°
N	C2	H21C	H22C	118.1°	120.1°
N	C1	O	C	175.5°	180.0°
C1	N	C2	H21C	103.7°	60.0°
C1	N	C2	H22C	15.1°	60.0°
N	C1	C	HC1	175.9°	0.0°
N	C1	C	HC2	55.9°	120.0°
N	C1	C	HC3	64.0°	119.9°
O	C1	N	H	172.1°	179.9°
O	C1	C	HC1	0.0°	180.0°
O	C1	C	HC2	120.0°	60.1°
O	C1	C	HC3	120.0°	60.0°
C	C1	N	H	12.2°	0.1°
C1	C	HC1	HC2	120.0°	120.0°
C1	C	HC1	HC3	120.0°	120.0°
C1	C	HC2	HC3	120.0°	120.1°
H91C	C9	H92C	H93C	120.0°	120.1°
H1	N1	C7	H71C	139.7°	119.9°
H1	N1	C7	H72C	101.4°	120.1°
H71C	C7	C6	H61C	143.5°	180.0°
H71C	C7	C6	H62C	98.1°	60.0°
H72C	C7	C6	H61C	24.7°	60.0°
H72C	C7	C6	H62C	143.1°	180.0°
H61C	C6	C5	H51C	72.4°	180.0°
H61C	C6	C5	H52C	46.2°	60.0°
H62C	C6	C5	H51C	169.2°	60.0°
H62C	C6	C5	H52C	72.2°	179.9°
H51C	C5	C4	H41C	93.3°	180.0°
H51C	C5	C4	H42C	147.5°	60.0°
H52C	C5	C4	H41C	25.3°	60.0°
H52C	C5	C4	H42C	93.8°	180.0°
H41C	C4	C3	H31C	135.0°	180.0°
H41C	C4	C3	H32C	105.6°	60.0°
H42C	C4	C3	H31C	15.9°	60.0°
H42C	C4	C3	H32C	135.3°	179.9°
H31C	C3	C2	H21C	164.2°	180.0°
H31C	C3	C2	H22C	77.0°	60.1°
H32C	C3	C2	H21C	44.8°	60.0°
H32C	C3	C2	H22C	163.5°	180.0°
H21C	C2	N	H	76.3°	119.9°
H22C	C2	N	H	164.9°	120.0°
HC1	C	HC2	HC3	120.0°	120.0°

Release date:	2016-03-16
Definition date:	2015-07-03
Last modified:	2016-03-11
Release status:	REL
Processing site:	EBI
Derived from:	5A7C