N77

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C41	C42	doub	1.39Å	1.39Å	Aromatic
C41	C40	sing	1.39Å	1.40Å	Aromatic
O4	N3	sing	1.42Å	1.39Å
C42	C43	sing	1.38Å	1.39Å	Aromatic
C8	C40	sing	1.51Å	1.51Å
C8	N1	sing	1.46Å	1.46Å
N3	C16	sing	1.40Å	1.40Å
C40	C45	doub	1.38Å	1.40Å	Aromatic
S1	C15	sing	1.76Å	1.67Å	Aromatic
S1	C6	sing	1.76Å	1.74Å	Aromatic
N1	C7	sing	1.35Å	1.34Å
C43	N44	doub	1.32Å	1.35Å	Aromatic
C7	O1	doub	1.22Å	1.22Å
C7	C6	sing	1.47Å	1.49Å
C16	C15	doub	1.40Å	1.49Å	Aromatic
C16	C1	sing	1.38Å	1.40Å	Aromatic
C45	N44	sing	1.32Å	1.35Å	Aromatic
C15	C5	sing	1.40Å	1.48Å	Aromatic
C6	N20	doub	1.29Å	1.35Å	Aromatic
C1	C2	doub	1.39Å	1.41Å	Aromatic
N20	C5	sing	1.33Å	1.36Å	Aromatic
N20	O58	sing	1.42Å	1.24Å
C5	C4	doub	1.42Å	1.39Å	Aromatic
C2	C4	sing	1.36Å	1.40Å	Aromatic
C2	C3	sing	1.51Å	1.50Å
F2	C3	sing	1.40Å	1.32Å
C3	F3	sing	1.40Å	1.32Å
C3	F1	sing	1.40Å	1.32Å
N3	H1	sing	0.97Å	1.00Å
O4	H2	sing	0.97Å	0.95Å
C1	H3	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
N1	H8	sing	0.97Å	1.00Å
C8	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C41	H11	sing	1.08Å	1.08Å
C42	H12	sing	1.08Å	1.08Å
C43	H13	sing	1.08Å	1.08Å
C45	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C42	C41	C40	120.0°	118.4°
C41	C42	C43	118.5°	119.2°
C42	C41	H11	120.0°	120.8°
C41	C42	H12	120.7°	120.4°
C41	C40	C8	116.0°	120.4°
C41	C40	C45	119.3°	119.2°
C40	C41	H11	120.0°	120.8°
O4	N3	C16	119.1°	120.0°
O4	N3	H1	107.0°	120.0°
N3	O4	H2	109.5°	114.0°
C42	C43	N44	120.6°	120.7°
C43	C42	H12	120.7°	120.4°
C42	C43	H13	119.7°	119.6°
C40	C8	N1	122.3°	109.4°
C8	C40	C45	124.7°	120.4°
C40	C8	H9	106.2°	109.5°
C40	C8	H10	106.2°	109.5°
C8	N1	C7	134.2°	120.0°
C8	N1	H8	112.9°	120.0°
N1	C8	H9	106.2°	109.4°
N1	C8	H10	106.2°	109.5°
N3	C16	C15	121.0°	120.1°
N3	C16	C1	122.1°	120.0°
C16	N3	H1	107.0°	120.0°
C40	C45	N44	119.5°	120.8°
C40	C45	H14	120.2°	119.6°
C15	S1	C6	92.2°	90.3°
S1	C15	C16	127.0°	131.4°
S1	C15	C5	112.4°	108.3°
S1	C6	C7	113.6°	124.9°
S1	C6	N20	109.4°	110.3°
N1	C7	O1	125.8°	120.0°
N1	C7	C6	110.9°	120.0°
C7	N1	H8	112.9°	120.0°
C43	N44	C45	122.1°	121.8°
N44	C43	H13	119.7°	119.7°
O1	C7	C6	123.3°	120.0°
C7	C6	N20	136.9°	124.9°
C15	C16	C1	116.9°	119.9°
C16	C15	C5	120.6°	120.3°
C16	C1	C2	121.5°	119.9°
C16	C1	H3	119.3°	120.0°
N44	C45	H14	120.3°	119.6°
C15	C5	N20	107.1°	113.0°
C15	C5	C4	117.6°	118.2°
C6	N20	C5	118.9°	118.1°
C6	N20	O58	120.4°	120.9°
C1	C2	C4	122.3°	121.0°
C1	C2	C3	119.1°	119.5°
C2	C1	H3	119.2°	120.1°
C5	N20	O58	120.6°	121.0°
N20	C5	C4	135.3°	128.8°
C5	C4	C2	121.1°	120.7°
C5	C4	H5	119.5°	119.6°
C4	C2	C3	118.6°	119.5°
C2	C4	H5	119.5°	119.7°
C2	C3	F2	109.2°	109.5°
C2	C3	F3	109.9°	109.4°
C2	C3	F1	110.1°	109.5°
F2	C3	F3	109.6°	109.5°
F2	C3	F1	108.4°	109.5°
F3	C3	F1	109.6°	109.5°
H9	C8	H10	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C42	C41	C40	H11	180.0°	180.0°
C41	C42	C43	H12	180.0°	180.0°
C42	C41	C40	C8	179.4°	180.0°
C42	C41	C40	C45	1.0°	0.2°
C41	C42	C43	N44	0.1°	0.0°
C41	C42	C43	H13	179.9°	180.0°
C40	C41	C42	C43	0.5°	0.0°
C41	C40	C8	C45	178.3°	179.8°
C41	C40	C8	N1	151.5°	89.8°
C41	C40	C45	N44	1.1°	0.5°
C41	C40	C8	H9	29.8°	150.3°
C41	C40	C8	H10	86.7°	30.3°
C40	C41	C42	H12	179.5°	180.0°
C41	C40	C45	H14	178.9°	179.8°
O4	N3	C16	H1	121.3°	179.8°
O4	N3	C16	C15	51.4°	179.7°
O4	N3	C16	C1	128.3°	0.0°
C42	C43	N44	H13	180.0°	179.9°
C42	C43	N44	C45	0.0°	0.3°
C43	C42	C41	H11	179.5°	179.9°
C40	C8	N1	H9	121.8°	120.0°
C40	C8	N1	H10	121.8°	120.1°
C40	C8	N1	C7	39.5°	180.0°
C8	C40	C45	N44	179.3°	179.7°
C40	C8	N1	H8	140.5°	0.1°
C40	C8	H9	H10	114.2°	120.1°
C8	C40	C41	H11	0.6°	0.0°
C8	C40	C45	H14	0.7°	0.0°
N1	C8	C40	C45	30.2°	90.0°
C8	N1	C7	H8	180.0°	179.9°
C8	N1	C7	O1	2.5°	0.0°
C8	N1	C7	C6	177.5°	180.0°
N1	C8	H9	H10	114.2°	120.0°
N3	C16	C15	S1	0.2°	0.7°
N3	C16	C15	C1	179.7°	179.7°
N3	C16	C15	C5	180.0°	179.7°
N3	C16	C1	C2	179.9°	180.0°
C16	N3	O4	H2	180.0°	180.0°
N3	C16	C1	H3	0.1°	0.1°
C40	C45	N44	C43	0.5°	0.5°
C40	C45	N44	H14	180.0°	179.7°
C45	C40	C8	H9	152.0°	29.9°
C45	C40	C8	H10	91.6°	149.9°
C45	C40	C41	H11	179.0°	179.8°
C15	S1	C6	C7	177.7°	179.8°
S1	C15	C16	C5	179.8°	179.0°
S1	C15	C16	C1	179.9°	179.6°
C15	S1	C6	N20	1.3°	0.2°
S1	C15	C5	N20	0.2°	0.4°
S1	C15	C5	C4	180.0°	179.8°
S1	C6	C7	N1	75.2°	0.1°
S1	C6	C7	O1	104.8°	180.0°
S1	C6	C7	N20	175.1°	180.0°
C6	S1	C15	C16	179.5°	179.4°
C6	S1	C15	C5	0.6°	0.3°
S1	C6	N20	C5	1.8°	0.1°
S1	C6	N20	O58	179.7°	180.0°
N1	C7	O1	C6	180.0°	180.0°
N1	C7	C6	N20	99.9°	180.0°
C7	N1	C8	H9	82.3°	60.0°
C7	N1	C8	H10	161.3°	59.9°
N44	C43	C42	H12	180.0°	180.0°
C43	N44	C45	H14	179.4°	179.7°
O1	C7	C6	N20	80.1°	0.0°
O1	C7	N1	H8	177.5°	179.9°
C7	C6	N20	C5	177.0°	179.9°
C7	C6	N20	O58	4.5°	0.0°
C6	C7	N1	H8	2.5°	0.0°
C15	C16	C1	C2	0.2°	0.3°
C16	C15	C5	N20	179.7°	179.7°
C16	C15	C5	C4	0.2°	0.6°
C15	C16	N3	H1	172.7°	0.1°
C15	C16	C1	H3	179.8°	179.7°
C1	C16	C15	C5	0.3°	0.6°
C16	C1	C2	H3	180.0°	179.9°
C16	C1	C2	C4	0.0°	0.1°
C16	C1	C2	C3	179.5°	180.0°
C1	C16	N3	H1	7.0°	179.7°
C45	N44	C43	H13	180.0°	179.7°
C15	C5	N20	C6	1.3°	0.3°
C15	C5	N20	C4	179.8°	179.7°
C15	C5	N20	O58	179.8°	179.7°
C15	C5	C4	C2	0.1°	0.3°
C15	C5	C4	H5	179.9°	179.7°
C6	N20	C5	O58	178.5°	180.0°
C6	N20	C5	C4	178.9°	180.0°
C1	C2	C4	C5	0.1°	0.1°
C1	C2	C4	C3	179.6°	179.9°
C1	C2	C3	F2	67.1°	120.0°
C1	C2	C3	F3	53.2°	0.0°
C1	C2	C3	F1	174.0°	120.0°
C1	C2	C4	H5	179.8°	180.0°
N20	C5	C4	C2	179.8°	180.0°
N20	C5	C4	H5	0.2°	0.1°
O58	N20	C5	C4	0.4°	0.0°
C5	C4	C2	H5	180.0°	179.9°
C5	C4	C2	C3	179.7°	180.0°
C4	C2	C3	F2	112.5°	60.1°
C4	C2	C3	F3	127.2°	180.0°
C4	C2	C3	F1	6.4°	60.0°
C4	C2	C1	H3	180.0°	180.0°
C2	C3	F2	F3	120.5°	119.9°
C2	C3	F2	F1	119.9°	120.0°
C2	C3	F3	F1	121.1°	120.0°
C3	C2	C1	H3	0.5°	0.1°
C3	C2	C4	H5	0.3°	0.1°
F2	C3	F3	F1	118.9°	120.1°
H1	N3	O4	H2	58.7°	0.2°
H8	N1	C8	H9	97.7°	120.1°
H8	N1	C8	H10	18.7°	120.0°
H11	C41	C42	H12	0.5°	0.0°
H12	C42	C43	H13	0.0°	0.1°

Release date:	2015-10-21
Definition date:	2014-06-03
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	4PFA