US8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	C15	sing	1.53Å	1.49Å
C16	C14	sing	1.53Å	1.49Å
O1	C1	doub	1.22Å	1.23Å
C15	C14	sing	1.53Å	1.49Å
N2	C14	sing	1.46Å	1.44Å
N2	C1	sing	1.35Å	1.34Å
C1	C2	sing	1.47Å	1.47Å
O2	C12	doub	1.21Å	1.22Å
N1	C12	sing	1.35Å	1.36Å
N1	C3	sing	1.39Å	1.38Å
C2	C3	doub	1.37Å	1.38Å	Aromatic
C2	C11	sing	1.40Å	1.42Å	Aromatic
C12	C13	sing	1.51Å	1.51Å
C3	S1	sing	1.71Å	1.72Å	Aromatic
C11	C4	doub	1.34Å	1.37Å	Aromatic
C4	S1	sing	1.76Å	1.73Å	Aromatic
C4	C5	sing	1.48Å	1.47Å
C6	C5	doub	1.40Å	1.39Å	Aromatic
C6	C7	sing	1.38Å	1.38Å	Aromatic
C5	C10	sing	1.40Å	1.39Å	Aromatic
C7	C8	doub	1.38Å	1.38Å	Aromatic
C10	C9	doub	1.38Å	1.38Å	Aromatic
C8	C9	sing	1.38Å	1.38Å	Aromatic
N1	H7	sing	0.97Å	1.00Å
C6	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C13	H8	sing	1.09Å	1.10Å
C13	H9	sing	1.09Å	1.10Å
C13	H17	sing	1.09Å	1.10Å
C15	H12	sing	1.09Å	1.10Å
C15	H13	sing	1.09Å	1.10Å
C9	H4	sing	1.08Å	1.08Å
C11	H6	sing	1.08Å	1.08Å
N2	H10	sing	0.97Å	1.00Å
C14	H11	sing	1.09Å	1.10Å
C16	H15	sing	1.09Å	1.10Å
C16	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	C16	C14	60.1°	60.0°
C16	C15	C14	60.0°	60.0°
C16	C15	H12	120.0°	117.4°
C16	C15	H13	120.0°	117.6°
C15	C16	H15	120.0°	117.5°
C15	C16	H14	120.0°	117.5°
C16	C14	C15	60.0°	60.0°
C16	C14	N2	116.2°	117.5°
C16	C14	H11	116.0°	117.5°
C14	C16	H15	120.0°	117.5°
C14	C16	H14	120.0°	117.5°
O1	C1	N2	120.5°	120.0°
O1	C1	C2	120.4°	120.0°
C15	C14	N2	119.2°	117.5°
C14	C15	H12	120.0°	117.4°
C14	C15	H13	120.0°	117.5°
C15	C14	H11	116.0°	117.5°
C14	N2	C1	123.3°	120.0°
C14	N2	H10	118.4°	120.0°
N2	C14	H11	117.1°	115.6°
N2	C1	C2	119.1°	120.0°
C1	N2	H10	118.4°	120.0°
C1	C2	C3	121.5°	123.2°
C1	C2	C11	128.1°	123.1°
O2	C12	N1	122.6°	120.0°
O2	C12	C13	123.6°	120.0°
C12	N1	C3	125.5°	120.0°
N1	C12	C13	113.8°	120.0°
C12	N1	H7	117.3°	120.1°
N1	C3	C2	125.9°	124.8°
N1	C3	S1	122.0°	124.8°
C3	N1	H7	117.3°	120.0°
C3	C2	C11	110.4°	113.7°
C2	C3	S1	112.1°	110.4°
C2	C11	C4	113.2°	113.7°
C2	C11	H6	123.4°	123.1°
C12	C13	H8	109.5°	109.5°
C12	C13	H9	109.5°	109.4°
C12	C13	H17	109.5°	109.5°
C3	S1	C4	91.4°	92.0°
C11	C4	S1	110.6°	110.2°
C11	C4	C5	128.1°	124.9°
C4	C11	H6	123.4°	123.2°
S1	C4	C5	121.2°	124.9°
C4	C5	C6	120.6°	120.2°
C4	C5	C10	121.3°	120.1°
C5	C6	C7	120.8°	119.9°
C6	C5	C10	118.1°	119.7°
C5	C6	H1	119.6°	120.1°
C6	C7	C8	120.2°	120.1°
C7	C6	H1	119.6°	120.0°
C6	C7	H2	119.9°	120.0°
C5	C10	C9	120.7°	119.9°
C5	C10	H5	119.6°	120.1°
C7	C8	C9	119.9°	120.3°
C8	C7	H2	119.9°	119.9°
C7	C8	H3	120.0°	119.8°
C10	C9	C8	120.2°	120.1°
C9	C10	H5	119.6°	120.1°
C10	C9	H4	119.9°	120.0°
C9	C8	H3	120.0°	119.9°
C8	C9	H4	119.9°	119.9°
H8	C13	H9	109.5°	109.5°
H8	C13	H17	109.5°	109.5°
H9	C13	H17	109.4°	109.5°
H12	C15	H13	109.5°	115.6°
H15	C16	H14	109.5°	115.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C15	C16	C14	H15	109.5°	107.5°
C15	C16	C14	H14	109.5°	107.4°
C16	C15	C14	H12	109.5°	107.4°
C16	C15	C14	H13	109.4°	107.6°
C16	C15	C14	N2	105.1°	107.5°
C16	C15	H12	H13	144.7°	145.8°
C15	C16	C14	H11	106.3°	107.5°
C15	C16	H15	H14	144.7°	145.7°
C16	C14	N2	H11	143.1°	145.7°
C16	C14	N2	C1	128.4°	136.4°
C16	C14	N2	H10	51.5°	43.6°
C14	C16	H15	H14	144.7°	145.7°
O1	C1	N2	C14	137.4°	0.0°
O1	C1	N2	C2	176.8°	180.0°
O1	C1	C2	C3	30.0°	0.0°
O1	C1	C2	C11	149.7°	179.4°
O1	C1	N2	H10	42.6°	180.0°
C15	C14	N2	H11	148.2°	145.7°
C15	C14	N2	C1	162.9°	155.0°
C14	C15	H12	H13	144.8°	145.6°
C15	C14	N2	H10	17.1°	25.0°
C14	N2	C1	H10	180.0°	180.0°
C14	N2	C1	C2	45.7°	180.0°
N2	C14	C15	H12	145.5°	0.0°
N2	C14	C15	H13	4.4°	145.0°
N2	C14	C16	H15	0.7°	0.0°
N2	C14	C16	H14	140.4°	145.1°
N2	C1	C2	C3	153.2°	180.0°
N2	C1	C2	C11	27.1°	0.6°
C1	N2	C14	H11	14.7°	9.3°
C1	C2	C3	N1	8.9°	0.0°
C1	C2	C3	C11	179.7°	179.4°
C1	C2	C3	S1	170.3°	180.0°
C1	C2	C11	C4	163.8°	179.8°
C1	C2	C11	H6	16.2°	0.6°
C2	C1	N2	H10	134.3°	0.0°
O2	C12	N1	C13	179.8°	180.0°
O2	C12	N1	C3	60.3°	0.0°
O2	C12	N1	H7	119.7°	179.7°
O2	C12	C13	H8	0.0°	180.0°
O2	C12	C13	H9	120.0°	60.0°
O2	C12	C13	H17	120.0°	60.0°
C12	N1	C3	H7	180.0°	179.7°
C12	N1	C3	C2	124.4°	180.0°
C12	N1	C3	S1	54.8°	0.0°
N1	C12	C13	H8	179.8°	0.0°
N1	C12	C13	H9	59.8°	120.0°
N1	C12	C13	H17	60.1°	120.0°
N1	C3	C2	S1	179.2°	180.0°
N1	C3	C2	C11	171.3°	179.5°
C3	N1	C12	C13	119.9°	180.0°
N1	C3	S1	C4	179.7°	179.6°
C3	C2	C11	C4	15.9°	0.4°
C2	C3	S1	C4	1.1°	0.4°
C2	C3	N1	H7	55.6°	0.3°
C3	C2	C11	H6	164.1°	180.0°
C11	C2	C3	S1	9.5°	0.5°
C2	C11	C4	H6	180.0°	179.6°
C2	C11	C4	S1	15.0°	0.0°
C2	C11	C4	C5	165.3°	179.7°
C13	C12	N1	H7	60.2°	0.3°
C12	C13	H8	H9	120.0°	120.0°
C12	C13	H8	H17	120.0°	120.0°
C12	C13	H9	H17	120.0°	120.0°
C3	S1	C4	C11	8.0°	0.2°
C3	S1	C4	C5	172.3°	180.0°
S1	C3	N1	H7	125.2°	179.7°
C11	C4	S1	C5	179.7°	179.8°
C11	C4	C5	C6	11.4°	0.0°
C11	C4	C5	C10	168.2°	179.8°
S1	C4	C5	C6	168.9°	179.7°
S1	C4	C5	C10	11.5°	0.0°
S1	C4	C11	H6	165.0°	179.6°
C4	C5	C6	C10	179.6°	179.8°
C4	C5	C6	C7	179.9°	180.0°
C4	C5	C10	C9	179.8°	179.7°
C4	C5	C6	H1	0.1°	0.1°
C4	C5	C10	H5	0.2°	0.0°
C5	C4	C11	H6	14.7°	0.2°
C5	C6	C7	H1	180.0°	179.9°
C5	C6	C7	C8	0.2°	0.0°
C6	C5	C10	C9	0.2°	0.5°
C5	C6	C7	H2	179.9°	180.0°
C6	C5	C10	H5	179.8°	179.8°
C7	C6	C5	C10	0.4°	0.2°
C6	C7	C8	H2	180.0°	179.9°
C6	C7	C8	C9	0.2°	0.0°
C6	C7	C8	H3	179.8°	179.9°
C5	C10	C9	H5	180.0°	179.7°
C5	C10	C9	C8	0.1°	0.5°
C10	C5	C6	H1	179.6°	179.8°
C5	C10	C9	H4	179.9°	179.7°
C7	C8	C9	C10	0.3°	0.2°
C7	C8	C9	H3	180.0°	180.0°
C8	C7	C6	H1	179.8°	179.9°
C7	C8	C9	H4	179.7°	180.0°
C10	C9	C8	H4	180.0°	179.8°
C10	C9	C8	H3	179.7°	179.8°
C9	C8	C7	H2	179.8°	180.0°
C8	C9	C10	H5	179.9°	179.8°
H1	C6	C7	H2	0.2°	0.1°
H2	C7	C8	H3	0.2°	0.0°
H3	C8	C9	H4	0.3°	0.0°
H5	C10	C9	H4	0.1°	0.0°
H8	C13	H9	H17	120.0°	120.0°
H12	C15	C14	H11	3.1°	145.1°
H12	C15	C16	H15	141.0°	0.1°
H12	C15	C16	H14	0.0°	145.1°
H13	C15	C14	H11	144.2°	0.1°
H13	C15	C16	H15	0.0°	145.1°
H13	C15	C16	H14	141.1°	0.1°
H10	N2	C14	H11	165.3°	170.7°
H11	C14	C16	H15	144.2°	145.0°
H11	C14	C16	H14	3.2°	0.0°

Release date:	2021-06-16
Definition date:	2021-03-10
Last modified:	2021-06-11
Release status:	REL
Processing site:	PDBE
Derived from:	7NTV