GDV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C10	doub	1.23Å	1.22Å
C10	C12	sing	1.49Å	1.52Å
C10	N4	sing	1.38Å	1.35Å
C12	H121	sing	1.10Å	1.12Å
C12	H122	sing	1.10Å	1.12Å
C12	H123	sing	1.10Å	1.11Å
N4	C2	sing	1.44Å	1.46Å
N4	H4	sing	1.02Å	1.02Å
C2	C3	sing	1.53Å	1.54Å
C2	C1	sing	1.49Å	1.52Å
C2	H2	sing	1.10Å	1.11Å
C3	O3	sing	1.43Å	1.44Å
C3	C4	sing	1.54Å	1.56Å
C3	H3	sing	1.10Å	1.11Å
O3	HA	sing	0.97Å	0.95Å
C4	O4	sing	1.43Å	1.42Å
C4	C5	sing	1.55Å	1.58Å
C4	HB	sing	1.10Å	1.11Å
O4	HC	sing	0.97Å	0.95Å
C5	C6	sing	1.53Å	1.54Å
C5	N1	sing	1.47Å	1.45Å
C5	H5	sing	1.10Å	1.12Å
C6	O5	sing	1.42Å	1.43Å
C6	H6C1	sing	1.09Å	1.12Å
C6	H6C2	sing	1.09Å	1.12Å
O5	HD	sing	0.97Å	0.95Å
C1	N1	doub	1.35Å	1.35Å	Aromatic
C1	N2	sing	1.34Å	1.33Å	Aromatic
N1	C7	sing	1.39Å	1.38Å	Aromatic
C7	C8	doub	1.37Å	1.39Å	Aromatic
C7	H7	sing	1.07Å	1.10Å
C8	N2	sing	1.37Å	1.35Å	Aromatic
C8	C9	sing	1.41Å	1.40Å
N2	HE	sing	1.02Å	1.02Å
C9	O2	doub	1.26Å	1.21Å
C9	N3	sing	1.42Å	1.36Å
N3	C11	sing	1.42Å	1.39Å
N3	HF	sing	1.02Å	1.02Å
C11	C17	sing	1.38Å	1.40Å	Aromatic
C11	C13	doub	1.38Å	1.40Å	Aromatic
C17	C16	doub	1.39Å	1.41Å	Aromatic
C17	H17	sing	1.09Å	1.10Å
C16	C15	sing	1.40Å	1.39Å	Aromatic
C16	H16	sing	1.09Å	1.10Å
C15	C14	doub	1.39Å	1.39Å	Aromatic
C15	H15	sing	1.09Å	1.10Å
C14	C13	sing	1.40Å	1.41Å	Aromatic
C14	H14	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C10	C12	121.0°	119.5°
O1	C10	N4	126.2°	126.2°
C12	C10	N4	112.7°	114.2°
C10	C12	H121	121.0°	112.5°
C10	C12	H122	108.1°	112.5°
C10	C12	H123	108.1°	115.3°
C10	N4	C2	124.1°	123.3°
C10	N4	H4	118.0°	118.3°
H121	C12	H122	108.1°	105.3°
H121	C12	H123	108.1°	105.2°
H122	C12	H123	101.8°	105.2°
C2	N4	H4	117.9°	118.4°
N4	C2	C3	109.9°	111.1°
N4	C2	C1	114.9°	109.3°
N4	C2	H2	107.2°	106.9°
C3	C2	C1	110.2°	112.7°
C3	C2	H2	107.1°	111.3°
C2	C3	O3	108.7°	108.8°
C2	C3	C4	110.4°	111.3°
C2	C3	H3	107.6°	111.5°
C1	C2	H2	107.2°	105.3°
C2	C1	N1	123.6°	124.5°
C2	C1	N2	124.0°	127.6°
O3	C3	C4	114.8°	108.0°
O3	C3	H3	107.6°	107.1°
C3	O3	HA	108.7°	106.6°
C4	C3	H3	107.6°	109.9°
C3	C4	O4	107.6°	107.3°
C3	C4	C5	109.7°	112.7°
C3	C4	HB	109.7°	109.6°
O4	C4	C5	110.3°	109.3°
O4	C4	HB	109.8°	107.1°
C4	O4	HC	107.6°	106.3°
C5	C4	HB	109.7°	110.6°
C4	C5	C6	110.7°	110.4°
C4	C5	N1	98.4°	111.1°
C4	C5	H5	111.5°	109.4°
C6	C5	N1	112.5°	111.7°
C6	C5	H5	111.5°	107.7°
C5	C6	O5	112.8°	108.5°
C5	C6	H6C1	111.0°	109.9°
C5	C6	H6C2	111.0°	110.0°
N1	C5	H5	111.5°	106.5°
C5	N1	C1	124.5°	123.9°
C5	N1	C7	129.7°	127.8°
O5	C6	H6C1	111.0°	109.3°
O5	C6	H6C2	111.0°	109.3°
C6	O5	HD	112.7°	107.1°
H6C1	C6	H6C2	99.3°	109.8°
N1	C1	N2	112.4°	107.9°
C1	N1	C7	105.1°	108.2°
C1	N2	C8	106.5°	109.8°
C1	N2	HE	126.8°	124.9°
N1	C7	C8	107.6°	107.3°
N1	C7	H7	126.2°	118.1°
C8	C7	H7	126.2°	134.6°
C7	C8	N2	108.3°	106.7°
C7	C8	C9	127.9°	127.5°
N2	C8	C9	123.8°	125.8°
C8	N2	HE	126.8°	125.3°
C8	C9	O2	119.9°	123.4°
C8	C9	N3	116.5°	116.7°
O2	C9	N3	123.5°	119.9°
C9	N3	C11	124.4°	130.1°
C9	N3	HF	117.9°	114.9°
C11	N3	HF	117.8°	115.0°
N3	C11	C17	123.1°	119.2°
N3	C11	C13	119.0°	119.2°
C17	C11	C13	117.7°	121.6°
C11	C17	C16	121.6°	119.2°
C11	C17	H17	119.2°	121.5°
C11	C13	C14	120.8°	119.2°
C11	C13	H13	119.6°	121.5°
C16	C17	H17	119.2°	119.3°
C17	C16	C15	119.9°	120.0°
C17	C16	H16	120.0°	120.0°
C15	C16	H16	120.1°	120.0°
C16	C15	C14	119.4°	120.0°
C16	C15	H15	120.3°	120.0°
C14	C15	H15	120.3°	120.0°
C15	C14	C13	120.6°	120.0°
C15	C14	H14	119.7°	120.0°
C13	C14	H14	119.7°	120.0°
C14	C13	H13	119.6°	119.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C10	C12	N4	178.6°	180.0°
O1	C10	C12	H121	180.0°	59.3°
O1	C10	C12	H122	54.7°	59.5°
O1	C10	C12	H123	54.8°	180.0°
O1	C10	N4	C2	1.6°	0.0°
O1	C10	N4	H4	178.4°	179.9°
C10	C12	H121	H122	125.2°	122.8°
C10	C12	H121	H123	125.3°	126.3°
C10	C12	H122	H123	113.7°	126.3°
C12	C10	N4	C2	179.9°	180.0°
C12	C10	N4	H4	0.1°	0.1°
N4	C10	C12	H121	1.4°	120.8°
N4	C10	C12	H122	123.9°	120.5°
N4	C10	C12	H123	126.6°	0.1°
C10	N4	C2	H4	180.0°	179.9°
C10	N4	C2	C3	73.9°	89.7°
C10	N4	C2	C1	51.1°	145.4°
C10	N4	C2	H2	170.1°	31.9°
H121	C12	H122	H123	113.7°	110.9°
N4	C2	C3	C1	127.7°	123.1°
N4	C2	C3	H2	116.1°	119.0°
N4	C2	C1	H2	118.9°	114.5°
N4	C2	C3	O3	94.0°	78.9°
N4	C2	C3	C4	139.3°	162.2°
N4	C2	C3	H3	22.2°	39.0°
N4	C2	C1	N1	101.7°	135.6°
N4	C2	C1	N2	76.1°	45.1°
H4	N4	C2	C3	106.1°	90.4°
H4	N4	C2	C1	128.9°	34.5°
H4	N4	C2	H2	9.9°	148.0°
C3	C2	C1	H2	116.3°	121.5°
C2	C3	O3	C4	124.1°	121.0°
C2	C3	O3	H3	116.2°	120.7°
C2	C3	C4	H3	117.1°	124.1°
C2	C3	O3	HA	180.0°	40.3°
C2	C3	C4	O4	179.6°	177.5°
C2	C3	C4	C5	60.4°	57.1°
C2	C3	C4	HB	60.3°	66.6°
C3	C2	C1	N1	23.1°	11.6°
C3	C2	C1	N2	159.1°	169.1°
C1	C2	C3	O3	138.3°	158.1°
C1	C2	C3	C4	11.6°	39.1°
C1	C2	C3	H3	105.5°	84.0°
C2	C1	N1	C5	7.6°	0.1°
C2	C1	N1	N2	178.0°	179.4°
C2	C1	N1	C7	178.4°	176.3°
C2	C1	N2	C8	179.3°	177.3°
C2	C1	N2	HE	0.7°	0.8°
H2	C2	C3	O3	22.1°	40.1°
H2	C2	C3	C4	104.6°	78.9°
H2	C2	C3	H3	138.3°	158.0°
H2	C2	C1	N1	139.4°	109.9°
H2	C2	C1	N2	42.8°	69.4°
O3	C3	C4	H3	119.7°	116.5°
O3	C3	C4	O4	56.4°	63.1°
O3	C3	C4	C5	176.4°	176.5°
O3	C3	C4	HB	63.0°	52.8°
C4	C3	O3	HA	55.8°	80.7°
C3	C4	O4	C5	119.7°	122.5°
C3	C4	O4	HB	119.4°	117.6°
C3	C4	C5	HB	120.6°	123.1°
C3	C4	O4	HC	180.0°	67.6°
C3	C4	C5	C6	171.0°	168.9°
C3	C4	C5	N1	71.1°	44.5°
C3	C4	C5	H5	46.1°	72.9°
H3	C3	O3	HA	63.8°	161.0°
H3	C3	C4	O4	63.3°	53.4°
H3	C3	C4	C5	56.7°	67.0°
H3	C3	C4	HB	177.3°	169.4°
O4	C4	C5	HB	121.0°	117.7°
O4	C4	C5	C6	52.6°	71.9°
O4	C4	C5	N1	170.6°	163.7°
O4	C4	C5	H5	72.3°	46.3°
C5	C4	O4	HC	60.4°	169.9°
C4	C5	C6	N1	109.0°	124.1°
C4	C5	C6	H5	124.9°	119.3°
C4	C5	N1	H5	117.2°	119.0°
C4	C5	C6	O5	53.3°	59.5°
C4	C5	C6	H6C1	72.0°	59.9°
C4	C5	C6	H6C2	178.6°	179.1°
C4	C5	N1	C1	38.1°	16.4°
C4	C5	N1	C7	130.3°	168.0°
HB	C4	O4	HC	60.6°	50.0°
HB	C4	C5	C6	68.4°	45.8°
HB	C4	C5	N1	49.6°	78.7°
HB	C4	C5	H5	166.7°	164.0°
C6	C5	N1	H5	126.2°	117.3°
C5	C6	O5	H6C1	125.3°	119.8°
C5	C6	O5	H6C2	125.3°	119.9°
C5	C6	H6C1	H6C2	116.9°	121.1°
C5	C6	O5	HD	180.0°	95.8°
C6	C5	N1	C1	154.8°	140.0°
C6	C5	N1	C7	13.7°	44.3°
N1	C5	C6	O5	55.7°	64.6°
N1	C5	C6	H6C1	179.1°	176.0°
N1	C5	C6	H6C2	69.6°	55.0°
C5	N1	C1	C7	170.8°	176.4°
C5	N1	C1	N2	174.4°	179.3°
C5	N1	C7	C8	173.1°	179.9°
C5	N1	C7	H7	6.8°	0.8°
H5	C5	C6	O5	178.1°	178.8°
H5	C5	C6	H6C1	52.9°	59.3°
H5	C5	C6	H6C2	56.6°	61.7°
H5	C5	N1	C1	79.0°	102.7°
H5	C5	N1	C7	112.5°	73.0°
O5	C6	H6C1	H6C2	116.9°	120.0°
H6C1	C6	O5	HD	54.7°	24.0°
H6C2	C6	O5	HD	54.8°	144.3°
C1	N1	C7	C8	3.0°	3.7°
C1	N1	C7	H7	177.0°	177.0°
N1	C1	N2	C8	2.6°	3.3°
N1	C1	N2	HE	177.3°	178.6°
N2	C1	N1	C7	3.5°	4.3°
C1	N2	C8	C7	0.6°	1.0°
C1	N2	C8	HE	180.0°	178.1°
C1	N2	C8	C9	179.1°	178.9°
N1	C7	C8	H7	180.0°	179.1°
N1	C7	C8	N2	1.5°	1.7°
N1	C7	C8	C9	178.8°	178.5°
C7	C8	N2	C9	179.7°	179.9°
C7	C8	N2	HE	179.4°	179.1°
C7	C8	C9	O2	0.0°	1.9°
C7	C8	C9	N3	177.1°	180.0°
H7	C7	C8	N2	178.5°	179.2°
H7	C7	C8	C9	1.2°	0.6°
N2	C8	C9	O2	179.7°	178.2°
N2	C8	C9	N3	2.5°	0.2°
C9	C8	N2	HE	0.9°	0.8°
C8	C9	O2	N3	176.9°	178.0°
C8	C9	N3	C11	180.0°	178.2°
C8	C9	N3	HF	0.0°	1.8°
O2	C9	N3	C11	3.0°	0.1°
O2	C9	N3	HF	177.0°	180.0°
C9	N3	C11	HF	180.0°	179.9°
C9	N3	C11	C17	146.9°	0.0°
C9	N3	C11	C13	37.8°	179.9°
N3	C11	C17	C13	175.4°	180.0°
N3	C11	C17	C16	176.4°	180.0°
N3	C11	C17	H17	3.6°	0.1°
N3	C11	C13	C14	177.2°	180.0°
N3	C11	C13	H13	2.8°	0.0°
HF	N3	C11	C17	33.1°	180.0°
HF	N3	C11	C13	142.2°	0.0°
C11	C17	C16	H17	180.0°	179.9°
C11	C17	C16	C15	0.4°	0.0°
C11	C17	C16	H16	179.6°	180.0°
C17	C11	C13	C14	1.6°	0.1°
C17	C11	C13	H13	178.4°	180.0°
C13	C11	C17	C16	1.0°	0.0°
C13	C11	C17	H17	179.0°	180.0°
C11	C13	C14	C15	1.6°	0.0°
C11	C13	C14	H13	180.0°	179.9°
C11	C13	C14	H14	178.4°	180.0°
C17	C16	C15	H16	180.0°	179.9°
C17	C16	C15	C14	0.3°	0.1°
C17	C16	C15	H15	179.7°	180.0°
H17	C17	C16	C15	179.6°	179.9°
H17	C17	C16	H16	0.4°	0.0°
C16	C15	C14	H15	180.0°	179.9°
C16	C15	C14	C13	0.9°	0.1°
C16	C15	C14	H14	179.0°	179.9°
H16	C16	C15	C14	179.7°	180.0°
H16	C16	C15	H15	0.3°	0.1°
C15	C14	C13	H14	180.0°	180.0°
C15	C14	C13	H13	178.4°	179.9°
H15	C15	C14	C13	179.1°	179.9°
H15	C15	C14	H14	0.9°	0.1°
H14	C14	C13	H13	1.7°	0.1°

Definition date:	2006-10-19
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ
Derived from:	2J47