S91

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.38Å	1.47Å	Aromatic
C1	C6	doub	1.38Å	1.48Å	Aromatic
C1	C7	sing	1.51Å	1.50Å
C2	C3	doub	1.38Å	1.47Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C4	sing	1.39Å	1.50Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	doub	1.39Å	1.46Å	Aromatic
C4	N4	sing	1.40Å	1.36Å
C5	C6	sing	1.38Å	1.46Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	C8	sing	1.51Å	1.50Å
C7	H71	sing	1.09Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
C8	O1	sing	1.34Å	1.24Å
C8	O2	doub	1.21Å	1.24Å
O1	HO1	sing	0.97Å	0.95Å
N1	C9	doub	1.33Å	1.34Å	Aromatic
N1	C12	sing	1.32Å	1.35Å	Aromatic
C9	C10	sing	1.41Å	1.42Å	Aromatic
C9	N3	sing	1.38Å	1.36Å
C10	C11	doub	1.40Å	1.41Å	Aromatic
C10	C13	sing	1.47Å	1.45Å
C11	N2	sing	1.32Å	1.35Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
N2	C12	doub	1.33Å	1.38Å	Aromatic
C12	N4	sing	1.38Å	1.36Å
C13	O3	doub	1.22Å	1.24Å
C13	N5	sing	1.35Å	1.37Å
N3	C17	sing	1.40Å	1.36Å
N3	HN3	sing	0.97Å	1.00Å
N4	HN4	sing	0.97Å	1.00Å
N5	HN51	sing	0.97Å	1.00Å
N5	HN52	sing	0.97Å	1.00Å
C14	C15	doub	1.38Å	1.45Å	Aromatic
C14	C19	sing	1.38Å	1.44Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	C16	sing	1.38Å	1.45Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C16	C17	doub	1.39Å	1.47Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C17	C18	sing	1.39Å	1.44Å	Aromatic
C18	C19	doub	1.38Å	1.45Å	Aromatic
C18	H18	sing	1.08Å	1.08Å
C19	C20	sing	1.51Å	1.44Å
C20	H201	sing	1.09Å	1.10Å
C20	H202	sing	1.09Å	1.10Å
C20	H203	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	124.5°	120.1°
C2	C1	C7	117.0°	119.9°
C1	C2	C3	116.4°	120.1°
C1	C2	H2	121.8°	120.0°
C6	C1	C7	117.7°	119.9°
C1	C6	C5	119.8°	120.1°
C1	C6	H6	120.1°	120.0°
C1	C7	C8	109.2°	109.5°
C1	C7	H71	109.6°	109.4°
C1	C7	H72	109.6°	109.5°
C3	C2	H2	121.8°	119.9°
C2	C3	C4	118.3°	119.9°
C2	C3	H3	120.8°	120.1°
C4	C3	H3	120.9°	120.0°
C3	C4	C5	125.4°	119.9°
C3	C4	N4	117.6°	120.1°
C5	C4	N4	117.0°	120.0°
C4	C5	C6	115.6°	119.9°
C4	C5	H5	122.2°	120.1°
C4	N4	C12	122.2°	120.0°
C4	N4	HN4	118.9°	120.0°
C6	C5	H5	122.2°	120.1°
C5	C6	H6	120.1°	119.9°
C8	C7	H71	109.6°	109.4°
C8	C7	H72	109.6°	109.5°
C7	C8	O1	118.2°	120.0°
C7	C8	O2	117.6°	120.0°
H71	C7	H72	109.2°	109.5°
O1	C8	O2	124.2°	120.0°
C8	O1	HO1	109.5°	120.0°
C9	N1	C12	113.9°	120.8°
N1	C9	C10	122.7°	118.8°
N1	C9	N3	123.4°	120.6°
N1	C12	N2	126.0°	122.0°
N1	C12	N4	116.6°	119.0°
C10	C9	N3	113.9°	120.6°
C9	C10	C11	121.4°	118.2°
C9	C10	C13	120.2°	120.9°
C9	N3	C17	131.7°	120.0°
C9	N3	HN3	114.1°	120.0°
C11	C10	C13	118.4°	120.9°
C10	C11	N2	114.2°	119.1°
C10	C11	H11	122.9°	120.4°
C10	C13	O3	123.1°	120.0°
C10	C13	N5	108.8°	120.1°
N2	C11	H11	122.9°	120.5°
C11	N2	C12	121.8°	121.1°
N2	C12	N4	117.4°	118.9°
C12	N4	HN4	118.9°	119.9°
O3	C13	N5	128.0°	120.0°
C13	N5	HN51	124.5°	120.0°
C13	N5	HN52	111.0°	120.0°
C17	N3	HN3	114.2°	120.0°
N3	C17	C16	126.4°	120.1°
N3	C17	C18	112.3°	120.1°
HN51	N5	HN52	124.5°	120.0°
C15	C14	C19	119.3°	120.2°
C15	C14	H14	120.4°	119.9°
C14	C15	C16	117.9°	120.1°
C14	C15	H15	121.1°	120.0°
C19	C14	H14	120.4°	119.9°
C14	C19	C18	124.6°	120.1°
C14	C19	C20	117.2°	120.0°
C16	C15	H15	121.0°	119.9°
C15	C16	C17	121.0°	120.0°
C15	C16	H16	119.5°	120.0°
C17	C16	H16	119.5°	120.0°
C16	C17	C18	121.4°	119.8°
C17	C18	C19	115.8°	120.0°
C17	C18	H18	122.1°	120.0°
C19	C18	H18	122.1°	120.0°
C18	C19	C20	118.2°	120.0°
C19	C20	H201	109.5°	109.5°
C19	C20	H202	109.4°	109.5°
C19	C20	H203	109.5°	109.5°
H201	C20	H202	109.5°	109.5°
H201	C20	H203	109.5°	109.5°
H202	C20	H203	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C7	168.8°	179.9°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.4°	0.0°
C1	C2	C3	H3	179.6°	180.0°
C2	C1	C6	C5	0.3°	0.2°
C2	C1	C6	H6	179.7°	180.0°
C2	C1	C7	C8	120.1°	90.0°
C2	C1	C7	H71	0.0°	150.1°
C2	C1	C7	H72	119.9°	30.0°
C6	C1	C2	C3	0.6°	0.0°
C6	C1	C2	H2	179.4°	180.0°
C1	C6	C5	C4	0.1°	0.5°
C1	C6	C5	H6	180.0°	179.8°
C1	C6	C5	H5	179.9°	179.9°
C6	C1	C7	C8	70.3°	89.9°
C6	C1	C7	H71	169.6°	30.0°
C6	C1	C7	H72	49.8°	150.0°
C7	C1	C2	C3	168.3°	180.0°
C7	C1	C2	H2	11.7°	0.0°
C7	C1	C6	C5	168.5°	179.7°
C7	C1	C6	H6	11.5°	0.1°
C1	C7	C8	H71	120.1°	120.0°
C1	C7	C8	H72	120.0°	120.0°
C1	C7	H71	H72	120.1°	120.0°
C1	C7	C8	O1	88.5°	180.0°
C1	C7	C8	O2	90.1°	0.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.1°	0.3°
C2	C3	C4	N4	179.7°	180.0°
H2	C2	C3	C4	179.6°	180.0°
H2	C2	C3	H3	0.4°	0.0°
C3	C4	C5	N4	179.8°	179.7°
C3	C4	C5	C6	0.3°	0.5°
C3	C4	C5	H5	179.7°	179.9°
C3	C4	N4	C12	93.9°	146.8°
C3	C4	N4	HN4	86.0°	33.2°
H3	C3	C4	C5	179.9°	179.7°
H3	C3	C4	N4	0.3°	0.0°
C4	C5	C6	H5	180.0°	179.5°
C4	C5	C6	H6	179.9°	179.7°
C5	C4	N4	C12	85.9°	33.5°
C5	C4	N4	HN4	94.2°	146.5°
N4	C4	C5	C6	179.5°	179.7°
N4	C4	C5	H5	0.5°	0.2°
C4	N4	C12	N1	14.4°	173.8°
C4	N4	C12	N2	165.8°	6.1°
C4	N4	C12	HN4	180.0°	180.0°
H5	C5	C6	H6	0.1°	0.1°
C8	C7	H71	H72	120.1°	120.0°
C7	C8	O1	O2	178.5°	180.0°
C7	C8	O1	HO1	178.5°	180.0°
H71	C7	C8	O1	151.4°	60.0°
H71	C7	C8	O2	30.0°	120.0°
H72	C7	C8	O1	31.5°	60.0°
H72	C7	C8	O2	149.9°	120.0°
O2	C8	O1	HO1	0.0°	0.0°
N1	C9	C10	N3	179.9°	179.8°
N1	C9	C10	C11	0.2°	0.4°
N1	C9	C10	C13	179.8°	180.0°
C9	N1	C12	N2	0.1°	0.1°
C9	N1	C12	N4	179.9°	180.0°
N1	C9	N3	C17	5.4°	11.1°
N1	C9	N3	HN3	174.6°	168.9°
C12	N1	C9	C10	0.2°	0.2°
C12	N1	C9	N3	179.8°	180.0°
N1	C12	N2	C11	0.0°	0.1°
N1	C12	N2	N4	179.8°	180.0°
N1	C12	N4	HN4	165.6°	6.1°
C9	C10	C11	C13	180.0°	179.6°
C9	C10	C11	N2	0.1°	0.4°
C9	C10	C11	H11	179.9°	179.7°
C9	C10	C13	O3	14.5°	7.3°
C9	C10	C13	N5	162.8°	172.8°
C10	C9	N3	C17	174.6°	169.1°
C10	C9	N3	HN3	5.4°	10.9°
N3	C9	C10	C11	179.7°	179.8°
N3	C9	C10	C13	0.3°	0.2°
C9	N3	C17	HN3	180.0°	180.0°
C9	N3	C17	C16	6.7°	27.9°
C9	N3	C17	C18	173.3°	152.4°
C10	C11	N2	H11	180.0°	179.8°
C10	C11	N2	C12	0.1°	0.3°
C11	C10	C13	O3	165.5°	172.3°
C11	C10	C13	N5	17.2°	7.6°
C13	C10	C11	N2	179.9°	180.0°
C13	C10	C11	H11	0.1°	0.1°
C10	C13	O3	N5	176.7°	180.0°
C10	C13	N5	HN51	179.1°	0.0°
C10	C13	N5	HN52	0.9°	179.9°
C11	N2	C12	N4	179.9°	180.0°
H11	C11	N2	C12	179.9°	179.9°
N2	C12	N4	HN4	14.2°	173.9°
O3	C13	N5	HN51	2.0°	180.0°
O3	C13	N5	HN52	178.0°	0.0°
C13	N5	HN51	HN52	180.0°	179.9°
N3	C17	C16	C15	179.9°	180.0°
N3	C17	C16	C18	180.0°	179.8°
N3	C17	C16	H16	0.1°	0.0°
N3	C17	C18	C19	179.9°	179.7°
N3	C17	C18	H18	0.1°	0.3°
HN3	N3	C17	C16	173.3°	152.1°
HN3	N3	C17	C18	6.7°	27.6°
C15	C14	C19	H14	180.0°	180.0°
C14	C15	C16	H15	180.0°	179.9°
C14	C15	C16	C17	0.1°	0.1°
C14	C15	C16	H16	179.9°	179.9°
C15	C14	C19	C18	0.1°	0.3°
C15	C14	C19	C20	180.0°	180.0°
C19	C14	C15	C16	0.1°	0.1°
C19	C14	C15	H15	179.9°	180.0°
C14	C19	C18	C17	0.1°	0.6°
C14	C19	C18	C20	179.8°	179.7°
C14	C19	C18	H18	179.9°	180.0°
C14	C19	C20	H201	35.3°	90.0°
C14	C19	C20	H202	155.3°	150.0°
C14	C19	C20	H203	84.7°	30.1°
H14	C14	C15	C16	179.9°	180.0°
H14	C14	C15	H15	0.1°	0.0°
H14	C14	C19	C18	179.9°	179.7°
H14	C14	C19	C20	0.1°	0.0°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C18	0.2°	0.2°
H15	C15	C16	C17	179.9°	180.0°
H15	C15	C16	H16	0.1°	0.0°
C16	C17	C18	C19	0.2°	0.6°
C16	C17	C18	H18	179.8°	180.0°
H16	C16	C17	C18	179.8°	179.7°
C17	C18	C19	H18	180.0°	179.4°
C17	C18	C19	C20	180.0°	179.7°
C18	C19	C20	H201	144.6°	90.3°
C18	C19	C20	H202	24.6°	29.7°
C18	C19	C20	H203	95.4°	149.7°
H18	C18	C19	C20	0.0°	0.3°
C19	C20	H201	H202	120.0°	120.1°
C19	C20	H201	H203	120.0°	120.0°
C19	C20	H202	H203	120.0°	120.0°
H201	C20	H202	H203	120.0°	120.0°

Definition date:	2005-03-22
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB