X96

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N1	sing	1.48Å	1.39Å
C1	C2	doub	1.38Å	1.43Å	Aromatic
C1	C6	sing	1.39Å	1.42Å	Aromatic
N1	O1	doub	1.22Å	1.34Å
N1	O2	sing	1.22Å	1.34Å
C2	C3	sing	1.40Å	1.43Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
N2	C7	sing	1.35Å	1.35Å
N2	HN2	sing	0.97Å	1.00Å
N2	HN2A	sing	0.97Å	1.00Å
C3	C4	doub	1.40Å	1.46Å	Aromatic
C3	C7	sing	1.47Å	1.50Å
N3	C4	sing	1.39Å	1.33Å
N3	C8	sing	1.46Å	1.49Å
N3	HN3	sing	0.97Å	1.00Å
O3	C7	doub	1.22Å	1.33Å
C4	C5	sing	1.39Å	1.46Å	Aromatic
N4	C15	sing	1.47Å	1.46Å
N4	HN4	sing	1.01Å	1.00Å
N4	HN4A	sing	1.01Å	1.00Å
C5	C6	doub	1.38Å	1.41Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C8	C9	sing	1.51Å	1.51Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C9	C10	doub	1.38Å	1.43Å	Aromatic
C9	C14	sing	1.38Å	1.43Å	Aromatic
C10	C11	sing	1.38Å	1.42Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C11	C12	doub	1.38Å	1.44Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C12	C13	sing	1.38Å	1.44Å	Aromatic
C12	C15	sing	1.51Å	1.38Å
C13	C14	doub	1.38Å	1.42Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	C2	120.7°	119.8°
N1	C1	C6	120.8°	119.8°
C1	N1	O1	121.0°	120.0°
C1	N1	O2	121.0°	120.0°
C2	C1	C6	118.5°	120.4°
C1	C2	C3	121.7°	119.9°
C1	C2	H2	119.1°	120.0°
C1	C6	C5	121.3°	120.4°
C1	C6	H6	119.3°	119.8°
O1	N1	O2	118.0°	120.0°
C3	C2	H2	119.2°	120.0°
C2	C3	C4	120.1°	119.6°
C2	C3	C7	116.4°	120.2°
C7	N2	HN2	120.0°	120.0°
C7	N2	HN2A	120.0°	120.0°
N2	C7	C3	121.3°	120.0°
N2	C7	O3	119.0°	120.0°
HN2	N2	HN2A	120.0°	120.0°
C4	C3	C7	123.5°	120.2°
C3	C4	N3	120.3°	120.2°
C3	C4	C5	116.8°	119.6°
C3	C7	O3	119.7°	120.1°
C4	N3	C8	127.8°	120.0°
C4	N3	HN3	103.8°	119.9°
N3	C4	C5	122.8°	120.2°
C8	N3	HN3	103.7°	120.1°
N3	C8	C9	114.3°	109.4°
N3	C8	H8	107.9°	109.5°
N3	C8	H8A	107.9°	109.5°
C4	C5	C6	121.6°	120.1°
C4	C5	H5	119.2°	120.0°
C15	N4	HN4	109.5°	111.1°
C15	N4	HN4A	109.5°	111.0°
N4	C15	C12	113.0°	109.5°
N4	C15	H15	108.3°	109.4°
N4	C15	H15A	108.3°	109.4°
HN4	N4	HN4A	109.4°	110.9°
C6	C5	H5	119.2°	119.9°
C5	C6	H6	119.3°	119.8°
C9	C8	H8	107.9°	109.5°
C9	C8	H8A	107.9°	109.4°
C8	C9	C10	119.4°	120.0°
C8	C9	C14	121.4°	120.0°
H8	C8	H8A	111.0°	109.5°
C10	C9	C14	119.2°	120.0°
C9	C10	C11	120.7°	120.0°
C9	C10	H10	119.7°	120.0°
C9	C14	C13	120.4°	120.0°
C9	C14	H14	119.8°	120.0°
C11	C10	H10	119.6°	120.0°
C10	C11	C12	120.7°	120.0°
C10	C11	H11	119.7°	120.0°
C12	C11	H11	119.6°	120.0°
C11	C12	C13	118.4°	120.0°
C11	C12	C15	118.4°	120.0°
C13	C12	C15	123.2°	120.0°
C12	C13	C14	120.7°	120.0°
C12	C13	H13	119.6°	120.0°
C12	C15	H15	108.3°	109.5°
C12	C15	H15A	108.3°	109.5°
C14	C13	H13	119.6°	120.0°
C13	C14	H14	119.8°	120.0°
H15	C15	H15A	110.6°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	C2	C6	179.9°	179.7°
C1	N1	O1	O2	179.9°	179.9°
N1	C1	C2	C3	179.8°	180.0°
N1	C1	C2	H2	0.2°	0.1°
N1	C1	C6	C5	179.6°	179.8°
N1	C1	C6	H6	0.3°	0.0°
C2	C1	N1	O1	179.9°	0.1°
C2	C1	N1	O2	0.2°	180.0°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	0.2°	0.1°
C1	C2	C3	C7	179.6°	180.0°
C2	C1	C6	C5	0.3°	0.5°
C2	C1	C6	H6	179.7°	179.7°
C6	C1	N1	O1	0.2°	179.8°
C6	C1	N1	O2	179.7°	0.3°
C6	C1	C2	C3	0.1°	0.3°
C6	C1	C2	H2	179.9°	179.8°
C1	C6	C5	C4	0.2°	0.5°
C1	C6	C5	H6	180.0°	179.8°
C1	C6	C5	H5	179.8°	179.8°
C2	C3	C7	N2	31.2°	6.0°
C2	C3	C4	C7	179.3°	179.9°
C2	C3	C4	N3	179.5°	179.9°
C2	C3	C7	O3	149.6°	174.1°
C2	C3	C4	C5	0.3°	0.1°
H2	C2	C3	C4	179.8°	180.0°
H2	C2	C3	C7	0.4°	0.0°
C7	N2	HN2	HN2A	180.0°	179.9°
N2	C7	C3	C4	148.2°	174.1°
N2	C7	C3	O3	179.2°	179.9°
HN2	N2	C7	C3	179.2°	0.1°
HN2	N2	C7	O3	0.0°	180.0°
HN2A	N2	C7	C3	0.8°	180.0°
HN2A	N2	C7	O3	180.0°	0.1°
C3	C4	N3	C5	179.8°	180.0°
C3	C4	N3	C8	177.4°	174.4°
C3	C4	N3	HN3	62.7°	5.5°
C4	C3	C7	O3	31.0°	5.9°
C3	C4	C5	C6	0.1°	0.3°
C3	C4	C5	H5	179.9°	180.0°
C7	C3	C4	N3	0.2°	0.0°
C7	C3	C4	C5	179.7°	180.0°
C4	N3	C8	HN3	120.0°	179.9°
N3	C4	C5	C6	179.7°	179.7°
N3	C4	C5	H5	0.3°	0.0°
C4	N3	C8	C9	81.5°	180.0°
C4	N3	C8	H8	158.5°	60.1°
C4	N3	C8	H8A	38.6°	60.1°
C8	N3	C4	C5	2.5°	5.6°
N3	C8	C9	H8	120.0°	120.0°
N3	C8	C9	H8A	120.0°	120.0°
N3	C8	H8	H8A	118.0°	120.1°
N3	C8	C9	C10	135.8°	90.0°
N3	C8	C9	C14	44.3°	90.3°
HN3	N3	C4	C5	117.5°	174.5°
HN3	N3	C8	C9	38.5°	0.0°
HN3	N3	C8	H8	81.5°	120.0°
HN3	N3	C8	H8A	158.5°	119.9°
C4	C5	C6	H5	180.0°	179.7°
C4	C5	C6	H6	179.8°	179.7°
C15	N4	HN4	HN4A	120.0°	124.0°
N4	C15	C12	C11	75.2°	90.0°
N4	C15	C12	C13	104.9°	90.0°
N4	C15	C12	H15	120.0°	120.0°
N4	C15	C12	H15A	120.0°	120.0°
N4	C15	H15	H15A	118.6°	119.9°
HN4	N4	C15	C12	180.0°	180.0°
HN4	N4	C15	H15	60.0°	60.0°
HN4	N4	C15	H15A	60.0°	60.0°
HN4A	N4	C15	C12	60.0°	56.1°
HN4A	N4	C15	H15	60.0°	64.0°
HN4A	N4	C15	H15A	180.0°	176.1°
H5	C5	C6	H6	0.2°	0.0°
C9	C8	H8	H8A	118.0°	120.0°
C8	C9	C10	C14	179.9°	179.8°
C8	C9	C10	C11	179.9°	180.0°
C8	C9	C10	H10	0.1°	0.0°
C8	C9	C14	C13	179.9°	179.8°
C8	C9	C14	H14	0.1°	0.0°
H8	C8	C9	C10	104.2°	30.0°
H8	C8	C9	C14	75.7°	149.7°
H8A	C8	C9	C10	15.7°	150.1°
H8A	C8	C9	C14	164.3°	29.7°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.0°	0.0°
C9	C10	C11	H11	180.0°	180.0°
C10	C9	C14	C13	0.1°	0.4°
C10	C9	C14	H14	179.9°	179.8°
C14	C9	C10	C11	0.1°	0.2°
C14	C9	C10	H10	179.8°	179.7°
C9	C14	C13	C12	0.0°	0.4°
C9	C14	C13	H14	180.0°	179.8°
C9	C14	C13	H13	180.0°	179.7°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.1°	0.0°
C10	C11	C12	C15	179.8°	180.0°
H10	C10	C11	C12	179.9°	180.0°
H10	C10	C11	H11	0.0°	0.0°
C11	C12	C13	C15	179.9°	180.0°
C11	C12	C13	C14	0.1°	0.2°
C11	C12	C13	H13	179.9°	180.0°
C11	C12	C15	H15	164.8°	30.0°
C11	C12	C15	H15A	44.8°	150.0°
H11	C11	C12	C13	179.9°	180.0°
H11	C11	C12	C15	0.2°	0.0°
C12	C13	C14	H13	180.0°	179.8°
C12	C13	C14	H14	180.0°	179.8°
C13	C12	C15	H15	15.1°	150.0°
C13	C12	C15	H15A	135.1°	30.0°
C15	C12	C13	C14	179.8°	179.8°
C15	C12	C13	H13	0.2°	0.0°
C12	C15	H15	H15A	118.5°	120.0°
H13	C13	C14	H14	0.0°	0.1°

Definition date:	2011-03-24
Last modified:	2012-08-03
Release status:	REL
Processing site:	RCSB
Derived from:	3R7U