TO1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.47Å	1.48Å
C	O	sing	1.44Å	1.44Å
C	C9	sing	1.55Å	1.52Å
N	C2	sing	1.37Å	1.34Å	Aromatic
N	C7	sing	1.36Å	1.35Å	Aromatic
O	C11	sing	1.44Å	1.43Å
C2	N2	doub	1.33Å	1.34Å	Aromatic
C2	C5	sing	1.41Å	1.46Å	Aromatic
N2	C3	sing	1.32Å	1.33Å	Aromatic
O2	C9	sing	1.43Å	1.43Å
C3	N3	doub	1.32Å	1.35Å	Aromatic
N3	C4	sing	1.33Å	1.33Å	Aromatic
O3	C10	sing	1.43Å	1.42Å
C4	C5	doub	1.40Å	1.46Å	Aromatic
C4	N5	sing	1.38Å	1.34Å
N4	C8	trip	1.14Å	1.18Å
O4	C12	sing	1.43Å	1.44Å
C5	C6	sing	1.47Å	1.49Å	Aromatic
C6	C7	doub	1.36Å	1.36Å	Aromatic
C6	C8	sing	1.43Å	1.35Å
C9	C10	sing	1.55Å	1.50Å
C10	C11	sing	1.55Å	1.53Å
C11	C12	sing	1.53Å	1.53Å
C	H	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
C3	H3	sing	1.08Å	1.08Å
O3	HO3	sing	0.97Å	0.95Å
O4	HO4	sing	0.97Å	0.95Å
N5	HN5	sing	0.97Å	1.00Å
N5	HN5A	sing	0.97Å	1.00Å
C7	H7	sing	1.08Å	1.08Å
C9	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	O	111.0°	110.4°
N	C	C9	111.1°	110.3°
C	N	C2	123.7°	124.8°
C	N	C7	124.3°	124.7°
N	C	H	106.8°	110.3°
O	C	C9	107.8°	104.8°
C	O	C11	111.8°	105.3°
O	C	H	110.1°	110.4°
C	C9	O2	107.0°	110.5°
C	C9	C10	105.2°	104.0°
C9	C	H	110.0°	110.5°
C	C9	H9	112.9°	110.6°
C2	N	C7	112.0°	110.5°
N	C2	N2	135.3°	134.1°
N	C2	C5	109.6°	107.5°
N	C7	C6	107.3°	109.6°
N	C7	H7	126.3°	125.2°
O	C11	C10	106.2°	104.8°
O	C11	C12	109.9°	110.3°
O	C11	H11	113.0°	110.4°
N2	C2	C5	115.1°	118.5°
C2	N2	C3	122.4°	120.7°
C2	C5	C4	121.5°	118.8°
C2	C5	C6	100.2°	106.1°
N2	C3	N3	123.3°	122.7°
N2	C3	H3	118.4°	118.7°
O2	C9	C10	106.8°	110.5°
C9	O2	HO2	109.5°	114.0°
O2	C9	H9	111.4°	110.5°
C3	N3	C4	122.6°	121.0°
N3	C3	H3	118.3°	118.6°
N3	C4	C5	115.2°	118.4°
N3	C4	N5	125.6°	120.8°
O3	C10	C9	104.8°	110.6°
O3	C10	C11	109.0°	110.5°
C10	O3	HO3	109.5°	114.0°
O3	C10	H10	112.0°	110.5°
C5	C4	N5	119.2°	120.8°
C4	C5	C6	138.2°	135.2°
C4	N5	HN5	109.5°	120.0°
C4	N5	HN5A	109.4°	120.0°
N4	C8	C6	159.9°	180.0°
O4	C12	C11	111.6°	109.5°
C12	O4	HO4	109.5°	114.0°
O4	C12	H12	108.8°	109.5°
O4	C12	H12A	108.8°	109.5°
C5	C6	C7	110.8°	106.3°
C5	C6	C8	127.1°	126.8°
C7	C6	C8	122.0°	126.8°
C6	C7	H7	126.4°	125.2°
C9	C10	C11	107.2°	104.1°
C10	C9	H9	113.1°	110.6°
C9	C10	H10	113.7°	110.5°
C10	C11	C12	114.0°	110.4°
C11	C10	H10	109.9°	110.6°
C10	C11	H11	108.9°	110.4°
C12	C11	H11	105.1°	110.4°
C11	C12	H12	108.8°	109.5°
C11	C12	H12A	108.8°	109.4°
HN5	N5	HN5A	109.5°	120.1°
H12	C12	H12A	110.2°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	O	C9	121.9°	118.8°
N	C	O	H	118.1°	122.2°
N	C	C9	H	118.0°	122.2°
C	N	C2	C7	179.2°	179.8°
N	C	O	C11	121.8°	159.4°
C	N	C2	N2	1.0°	0.0°
C	N	C2	C5	179.2°	180.0°
N	C	C9	O2	133.1°	98.5°
C	N	C7	C6	179.3°	179.8°
N	C	C9	C10	113.6°	142.9°
C	N	C7	H7	0.7°	0.0°
N	C	C9	H9	10.2°	24.1°
O	C	C9	H	120.1°	118.9°
O	C	N	C2	154.3°	156.5°
O	C	N	C7	26.6°	23.2°
O	C	C9	O2	105.1°	142.6°
O	C	C9	C10	8.2°	24.0°
C	O	C11	C10	7.9°	40.5°
C	O	C11	C12	131.6°	159.4°
O	C	C9	H9	132.0°	94.7°
C	O	C11	H11	111.4°	78.3°
C9	C	N	C2	85.7°	88.1°
C9	C	N	C7	93.4°	92.1°
C9	C	O	C11	0.1°	40.6°
C	C9	O2	C10	112.2°	114.6°
C	C9	O2	H9	123.8°	122.7°
C	C9	C10	O3	128.5°	118.6°
C	C9	C10	H9	123.6°	118.7°
C	C9	C10	C11	12.8°	0.0°
C	C9	O2	HO2	180.0°	180.0°
C	C9	C10	H10	108.9°	118.8°
N	C2	N2	C5	179.8°	180.0°
N	C2	N2	C3	179.4°	180.0°
N	C2	C5	C4	178.9°	180.0°
N	C2	C5	C6	1.3°	0.0°
C2	N	C7	C6	1.5°	0.4°
C2	N	C	H	34.3°	34.2°
C2	N	C7	H7	178.5°	179.7°
C7	N	C2	N2	179.8°	179.7°
C7	N	C2	C5	0.0°	0.3°
N	C7	C6	C5	2.3°	0.4°
N	C7	C6	H7	180.0°	179.8°
N	C7	C6	C8	177.8°	179.8°
C7	N	C	H	146.6°	145.5°
O	C11	C10	O3	125.8°	142.7°
O	C11	C12	O4	79.5°	66.5°
O	C11	C10	C9	12.9°	24.0°
O	C11	C10	C12	121.2°	118.8°
O	C11	C10	H11	121.9°	118.8°
O	C11	C12	H11	121.9°	122.3°
C11	O	C	H	120.2°	78.4°
O	C11	C10	H10	111.1°	94.7°
O	C11	C12	H12	160.5°	53.5°
O	C11	C12	H12A	40.5°	173.5°
C2	N2	C3	N3	0.2°	0.0°
N2	C2	C5	C4	0.9°	0.0°
N2	C2	C5	C6	178.5°	180.0°
C2	N2	C3	H3	179.8°	179.9°
C5	C2	N2	C3	0.3°	0.0°
C2	C5	C4	N3	1.3°	0.1°
C2	C5	C4	C6	176.5°	179.9°
C2	C5	C4	N5	179.5°	180.0°
C2	C5	C6	C7	2.2°	0.2°
C2	C5	C6	C8	177.4°	180.0°
N2	C3	N3	H3	180.0°	179.9°
N2	C3	N3	C4	0.7°	0.0°
O2	C9	C10	O3	15.0°	0.0°
O2	C9	C10	H9	122.9°	122.7°
O2	C9	C10	C11	100.7°	118.6°
O2	C9	C	H	15.0°	23.7°
O2	C9	C10	H10	137.6°	122.7°
C3	N3	C4	C5	1.2°	0.1°
C3	N3	C4	N5	179.2°	180.0°
N3	C4	C5	N5	178.2°	179.9°
N3	C4	C5	C6	177.8°	180.0°
C4	N3	C3	H3	179.3°	179.9°
N3	C4	N5	HN5	0.0°	0.1°
N3	C4	N5	HN5A	120.0°	180.0°
O3	C10	C9	C11	115.7°	118.6°
O3	C10	C9	H10	122.7°	122.6°
O3	C10	C11	H10	123.1°	122.6°
O3	C10	C11	C12	113.0°	98.5°
O3	C10	C9	H9	107.9°	122.7°
O3	C10	C11	H11	3.9°	23.9°
C4	C5	C6	C7	179.1°	179.7°
C4	C5	C6	C8	5.7°	0.0°
C5	C4	N5	HN5	178.0°	180.0°
C5	C4	N5	HN5A	62.0°	0.1°
N5	C4	C5	C6	4.0°	0.1°
C4	N5	HN5	HN5A	120.0°	179.9°
N4	C8	C6	C5	2.7°	16.4°
N4	C8	C6	C7	177.4°	163.9°
O4	C12	C11	C10	39.6°	178.2°
O4	C12	C11	H12	120.0°	120.0°
O4	C12	C11	H12A	120.0°	120.0°
O4	C12	C11	H11	158.6°	55.8°
O4	C12	H12	H12A	119.1°	120.0°
C5	C6	C7	C8	175.5°	179.8°
C5	C6	C7	H7	177.7°	179.8°
C8	C6	C7	H7	2.2°	0.0°
C9	C10	C11	H10	124.0°	118.7°
C9	C10	C11	C12	134.1°	142.8°
C10	C9	C	H	128.4°	94.9°
C10	C9	O2	HO2	67.8°	65.4°
C9	C10	O3	HO3	180.0°	180.0°
C9	C10	C11	H11	109.0°	94.8°
C10	C11	C12	H11	119.1°	122.4°
C11	C10	O3	HO3	65.6°	65.3°
C11	C10	C9	H9	136.4°	118.7°
C10	C11	C12	H12	80.4°	61.8°
C10	C11	C12	H12A	159.5°	58.2°
C11	C12	O4	HO4	180.0°	180.0°
C12	C11	C10	H10	10.1°	24.1°
C11	C12	H12	H12A	119.2°	120.0°
H	C	C9	H9	107.9°	146.3°
HO2	O2	C9	H9	56.2°	57.4°
HO3	O3	C10	H10	56.3°	57.3°
HO4	O4	C12	H12	60.0°	60.0°
HO4	O4	C12	H12A	60.0°	60.0°
H9	C9	C10	H10	14.8°	0.0°
H10	C10	C11	H11	127.0°	146.5°
H11	C11	C12	H12	38.7°	175.8°
H11	C11	C12	H12A	81.4°	64.2°

Definition date:	2011-04-22
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	3RE4