77V

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C22	C23	sing	1.53Å	1.50Å
C22	C21	sing	1.53Å	1.50Å
C23	C21	sing	1.53Å	1.50Å
O16	C17	sing	1.34Å	1.36Å	Aromatic
O16	C10	sing	1.35Å	1.36Å	Aromatic
C17	C18	doub	1.34Å	1.37Å	Aromatic
C21	N20	sing	1.47Å	1.48Å
N20	C15	sing	1.39Å	1.40Å
C10	C15	doub	1.40Å	1.38Å	Aromatic
C10	C11	sing	1.40Å	1.38Å	Aromatic
C15	N14	sing	1.33Å	1.34Å	Aromatic
C18	C11	sing	1.46Å	1.42Å	Aromatic
C11	N12	doub	1.33Å	1.35Å	Aromatic
N14	C13	doub	1.33Å	1.34Å	Aromatic
N7	N8	sing	1.40Å	1.35Å	Aromatic
N7	C4	sing	1.37Å	1.37Å	Aromatic
N12	C13	sing	1.32Å	1.34Å	Aromatic
C13	N19	sing	1.39Å	1.41Å
N8	C9	doub	1.30Å	1.34Å	Aromatic
C3	C4	sing	1.39Å	1.38Å	Aromatic
C3	C2	doub	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.41Å	1.38Å	Aromatic
N19	C2	sing	1.40Å	1.40Å
C2	C1	sing	1.40Å	1.38Å	Aromatic
C9	C5	sing	1.42Å	1.42Å	Aromatic
C9	C24	sing	1.51Å	1.47Å
C5	C6	sing	1.40Å	1.39Å	Aromatic
C1	C6	doub	1.36Å	1.38Å	Aromatic
C6	H1	sing	1.08Å	1.08Å
C1	H2	sing	1.08Å	1.08Å
C18	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C17	H5	sing	1.08Å	1.08Å
C22	H6	sing	1.09Å	1.10Å
C22	H7	sing	1.09Å	1.10Å
C23	H8	sing	1.09Å	1.10Å
C23	H9	sing	1.09Å	1.10Å
C21	H10	sing	1.09Å	1.10Å
C24	H11	sing	1.09Å	1.10Å
C24	H12	sing	1.09Å	1.10Å
C24	H13	sing	1.09Å	1.10Å
N19	H15	sing	0.97Å	1.00Å
N20	H16	sing	0.97Å	1.00Å
N7	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C23	C22	C21	60.2°	60.0°
C22	C23	C21	59.9°	60.0°
C23	C22	H6	120.0°	117.5°
C23	C22	H7	120.0°	117.5°
C22	C23	H8	120.0°	117.5°
C22	C23	H9	120.0°	117.5°
C22	C21	C23	59.8°	60.0°
C22	C21	N20	123.2°	117.5°
C21	C22	H6	120.0°	117.5°
C21	C22	H7	120.0°	117.5°
C22	C21	H10	113.3°	117.6°
C23	C21	N20	123.0°	117.5°
C21	C23	H8	120.0°	117.5°
C21	C23	H9	120.0°	117.5°
C23	C21	H10	113.3°	117.6°
C17	O16	C10	107.5°	110.8°
O16	C17	C18	110.3°	110.0°
O16	C17	H5	124.8°	125.1°
O16	C10	C15	129.1°	134.4°
O16	C10	C11	109.3°	107.5°
C17	C18	C11	105.8°	106.2°
C17	C18	H3	127.1°	126.9°
C18	C17	H5	124.8°	124.9°
C21	N20	C15	115.1°	120.0°
N20	C21	H10	113.8°	115.5°
C21	N20	H16	108.0°	120.0°
N20	C15	C10	124.7°	120.7°
N20	C15	N14	120.2°	120.6°
C15	N20	H16	108.0°	120.0°
C15	C10	C11	121.6°	118.2°
C10	C15	N14	115.1°	118.7°
C10	C11	C18	107.1°	105.5°
C10	C11	N12	121.6°	119.4°
C15	N14	C13	122.2°	121.4°
C18	C11	N12	131.3°	135.1°
C11	C18	H3	127.1°	126.9°
C11	N12	C13	115.1°	120.3°
N14	C13	N12	124.4°	122.0°
N14	C13	N19	118.5°	119.0°
N8	N7	C4	114.7°	108.1°
N7	N8	C9	103.0°	109.8°
N8	N7	H14	122.7°	126.0°
N7	C4	C3	131.4°	133.7°
N7	C4	C5	105.0°	106.6°
C4	N7	H14	122.7°	126.0°
N12	C13	N19	117.1°	119.0°
C13	N19	C2	128.4°	120.0°
C13	N19	H15	115.8°	120.0°
N8	C9	C5	112.4°	108.6°
N8	C9	C24	121.0°	125.6°
C4	C3	C2	115.9°	119.7°
C3	C4	C5	123.6°	119.7°
C4	C3	H4	122.0°	120.2°
C3	C2	N19	123.9°	119.8°
C3	C2	C1	120.7°	120.4°
C2	C3	H4	122.1°	120.1°
C4	C5	C9	104.9°	106.9°
C4	C5	C6	120.3°	119.7°
N19	C2	C1	115.4°	119.8°
C2	N19	H15	115.8°	120.0°
C2	C1	C6	123.3°	120.6°
C2	C1	H2	118.4°	119.7°
C5	C9	C24	126.6°	125.7°
C9	C5	C6	134.8°	133.4°
C9	C24	H11	109.5°	109.5°
C9	C24	H12	109.4°	109.5°
C9	C24	H13	109.4°	109.5°
C5	C6	C1	116.2°	119.9°
C5	C6	H1	121.9°	120.0°
C1	C6	H1	121.9°	120.1°
C6	C1	H2	118.4°	119.7°
H6	C22	H7	109.5°	115.5°
H8	C23	H9	109.5°	115.6°
H11	C24	H12	109.5°	109.5°
H11	C24	H13	109.5°	109.5°
H12	C24	H13	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C23	C22	C21	H6	109.6°	107.5°
C23	C22	C21	H7	109.5°	107.5°
C22	C23	C21	H8	109.5°	107.5°
C22	C23	C21	H9	109.5°	107.4°
C23	C22	C21	N20	111.9°	107.5°
C23	C22	H6	H7	144.6°	145.7°
C22	C23	H8	H9	144.8°	145.7°
C23	C22	C21	H10	104.3°	107.5°
C22	C21	N20	H10	143.6°	145.7°
C22	C21	N20	C15	141.0°	155.1°
C21	C22	H6	H7	144.6°	145.7°
C22	C21	N20	H16	98.2°	25.0°
C23	C21	N20	H10	143.3°	145.7°
C23	C21	N20	C15	67.9°	136.3°
C21	C23	H8	H9	144.8°	145.7°
C23	C21	N20	H16	171.3°	43.6°
O16	C17	C18	H5	180.0°	179.9°
C17	O16	C10	C15	178.8°	179.9°
C17	O16	C10	C11	0.2°	0.5°
O16	C17	C18	C11	0.1°	0.1°
O16	C17	C18	H3	179.8°	179.8°
C10	O16	C17	C18	0.0°	0.4°
O16	C10	C15	N20	0.2°	0.6°
O16	C10	C15	C11	178.4°	179.4°
O16	C10	C15	N14	178.4°	179.4°
O16	C10	C11	C18	0.3°	0.4°
O16	C10	C11	N12	179.8°	179.5°
C10	O16	C17	H5	180.0°	179.7°
C17	C18	C11	C10	0.2°	0.2°
C17	C18	C11	H3	180.0°	179.9°
C17	C18	C11	N12	179.8°	179.8°
C21	N20	C15	H16	120.8°	179.9°
C21	N20	C15	C10	158.6°	180.0°
C21	N20	C15	N14	19.9°	0.0°
N20	C21	C22	H6	138.5°	145.0°
N20	C21	C22	H7	2.4°	0.0°
N20	C21	C23	H8	2.7°	0.0°
N20	C21	C23	H9	138.4°	145.1°
N20	C15	C10	N14	178.6°	180.0°
N20	C15	C10	C11	178.6°	180.0°
N20	C15	N14	C13	179.5°	180.0°
C15	N20	C21	H10	75.4°	9.3°
C15	C10	C11	C18	179.0°	180.0°
C15	C10	C11	N12	1.4°	0.0°
C10	C15	N14	C13	0.9°	0.0°
C10	C15	N20	H16	80.6°	0.1°
C11	C10	C15	N14	0.0°	0.0°
C10	C11	C18	N12	179.5°	179.9°
C10	C11	N12	C13	1.9°	0.0°
C10	C11	C18	H3	179.7°	179.9°
C15	N14	C13	N12	0.4°	0.0°
C15	N14	C13	N19	176.8°	180.0°
N14	C15	N20	H16	100.9°	179.9°
C18	C11	N12	C13	178.7°	179.9°
C11	C18	C17	H5	179.9°	180.0°
C11	N12	C13	N14	1.0°	0.0°
C11	N12	C13	N19	178.2°	180.0°
N12	C11	C18	H3	0.2°	0.1°
N14	C13	N12	N19	177.2°	180.0°
N14	C13	N19	C2	22.3°	174.5°
N14	C13	N19	H15	157.7°	5.5°
N8	N7	C4	H14	180.0°	179.7°
N8	N7	C4	C3	177.7°	180.0°
N8	N7	C4	C5	1.5°	0.3°
N7	N8	C9	C5	0.6°	0.2°
N7	N8	C9	C24	179.9°	179.8°
C4	N7	N8	C9	1.3°	0.3°
N7	C4	C3	C5	179.1°	179.7°
N7	C4	C3	C2	179.3°	180.0°
N7	C4	C5	C9	1.0°	0.2°
N7	C4	C5	C6	179.4°	179.8°
N7	C4	C3	H4	0.6°	0.4°
N12	C13	N19	C2	160.4°	5.5°
N12	C13	N19	H15	19.6°	174.5°
C13	N19	C2	C3	12.2°	33.9°
C13	N19	C2	H15	180.0°	180.0°
C13	N19	C2	C1	168.5°	145.8°
N8	C9	C5	C4	0.2°	0.0°
N8	C9	C5	C24	179.2°	180.0°
N8	C9	C5	C6	179.7°	180.0°
N8	C9	C24	H11	0.0°	90.0°
N8	C9	C24	H12	120.0°	30.0°
N8	C9	C24	H13	120.0°	150.0°
C9	N8	N7	H14	178.6°	180.0°
C4	C3	C2	H4	180.0°	179.6°
C4	C3	C2	N19	179.4°	180.0°
C4	C3	C2	C1	1.4°	0.3°
C3	C4	C5	C9	178.4°	180.0°
C3	C4	C5	C6	1.2°	0.0°
C3	C4	N7	H14	2.3°	0.3°
C2	C3	C4	C5	0.2°	0.3°
C3	C2	N19	C1	179.3°	179.7°
C3	C2	C1	C6	2.0°	0.1°
C3	C2	C1	H2	178.0°	179.9°
C3	C2	N19	H15	167.8°	146.1°
C4	C5	C9	C6	179.5°	180.0°
C4	C5	C9	C24	179.0°	180.0°
C4	C5	C6	C1	0.6°	0.3°
C4	C5	C6	H1	179.4°	180.0°
C5	C4	C3	H4	179.8°	180.0°
C5	C4	N7	H14	178.5°	180.0°
N19	C2	C1	C6	178.6°	179.7°
N19	C2	C1	H2	1.3°	0.2°
N19	C2	C3	H4	0.6°	0.4°
C2	C1	C6	C5	0.9°	0.4°
C2	C1	C6	H2	180.0°	179.9°
C2	C1	C6	H1	179.0°	180.0°
C1	C2	C3	H4	178.7°	179.9°
C1	C2	N19	H15	11.5°	34.2°
C9	C5	C6	C1	178.8°	179.7°
C9	C5	C6	H1	1.2°	0.0°
C5	C9	C24	H11	179.2°	90.0°
C5	C9	C24	H12	60.8°	150.0°
C5	C9	C24	H13	59.2°	30.0°
C24	C9	C5	C6	0.5°	0.0°
C9	C24	H11	H12	120.0°	120.0°
C9	C24	H11	H13	120.0°	120.0°
C9	C24	H12	H13	120.0°	120.0°
C5	C6	C1	H1	180.0°	179.7°
C5	C6	C1	H2	179.1°	179.8°
H1	C6	C1	H2	0.9°	0.1°
H3	C18	C17	H5	0.1°	0.1°
H6	C22	C23	H8	141.0°	145.0°
H6	C22	C23	H9	0.1°	0.0°
H6	C22	C21	H10	5.3°	0.0°
H7	C22	C23	H8	0.1°	0.0°
H7	C22	C23	H9	141.0°	145.0°
H7	C22	C21	H10	146.2°	145.0°
H8	C23	C21	H10	146.1°	145.0°
H9	C23	C21	H10	5.1°	0.1°
H10	C21	N20	H16	45.4°	170.7°
H11	C24	H12	H13	120.0°	120.0°

Release date:	2016-10-26
Definition date:	2016-09-09
Last modified:	2016-10-21
Release status:	REL
Processing site:	RCSB
Derived from:	5T68