T4Q

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C14	doub	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.39Å	1.39Å	Aromatic
C14	C15	sing	1.40Å	1.39Å	Aromatic
C12	C11	doub	1.38Å	1.39Å	Aromatic
C2	N	sing	1.46Å	1.44Å
C2	C1	sing	1.53Å	1.53Å
C15	C16	sing	1.43Å	1.29Å
C15	C10	doub	1.40Å	1.39Å	Aromatic
C	C1	sing	1.53Å	1.52Å
C	S	sing	1.81Å	1.81Å
C16	N1	trip	1.14Å	1.16Å
C11	C10	sing	1.39Å	1.39Å	Aromatic
N	C3	sing	1.35Å	1.32Å
C10	S1	sing	1.76Å	1.70Å
C3	O	doub	1.22Å	1.22Å
C3	C4	sing	1.47Å	1.50Å
S1	C9	sing	1.76Å	1.70Å
C4	C9	doub	1.40Å	1.39Å	Aromatic
C4	C5	sing	1.40Å	1.39Å	Aromatic
C9	C8	sing	1.39Å	1.39Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C8	C7	doub	1.38Å	1.39Å	Aromatic
C6	C7	sing	1.39Å	1.39Å	Aromatic
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
N	H6	sing	0.97Å	1.00Å
C	H7	sing	1.09Å	1.10Å
C	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å
C5	H14	sing	1.08Å	1.08Å
C7	H15	sing	1.08Å	1.08Å
S	H16	sing	1.34Å	1.30Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C13	C12	119.7°	120.4°
C13	C14	C15	120.9°	119.9°
C14	C13	H12	120.1°	119.8°
C13	C14	H13	119.6°	120.1°
C13	C12	C11	119.4°	120.4°
C13	C12	H11	120.3°	119.8°
C12	C13	H12	120.1°	119.8°
C14	C15	C16	117.2°	120.1°
C14	C15	C10	119.5°	119.6°
C15	C14	H13	119.5°	120.1°
C12	C11	C10	121.4°	120.1°
C12	C11	H5	119.3°	120.0°
C11	C12	H11	120.3°	119.8°
N	C2	C1	112.4°	109.5°
C2	N	C3	119.1°	120.0°
N	C2	H1	108.7°	109.5°
N	C2	H2	108.7°	109.5°
C2	N	H6	120.4°	120.0°
C2	C1	C	109.0°	109.5°
C1	C2	H1	108.7°	109.5°
C1	C2	H2	108.7°	109.5°
C2	C1	H9	109.6°	109.5°
C2	C1	H10	109.6°	109.5°
C16	C15	C10	123.3°	120.3°
C15	C16	N1	178.4°	179.9°
C15	C10	C11	119.1°	119.6°
C15	C10	S1	124.9°	120.2°
C1	C	S	111.6°	109.5°
C1	C	H7	108.9°	109.5°
C1	C	H8	108.9°	109.5°
C	C1	H9	109.6°	109.5°
C	C1	H10	109.6°	109.5°
S	C	H7	109.0°	109.5°
S	C	H8	109.0°	109.4°
C	S	H16	102.0°	103.0°
C11	C10	S1	115.9°	120.2°
C10	C11	H5	119.3°	120.0°
N	C3	O	121.5°	120.0°
N	C3	C4	118.5°	120.0°
C3	N	H6	120.4°	120.0°
C10	S1	C9	103.3°	103.0°
O	C3	C4	120.1°	120.0°
C3	C4	C9	119.9°	120.2°
C3	C4	C5	119.9°	120.2°
S1	C9	C4	120.1°	120.2°
S1	C9	C8	119.9°	120.2°
C9	C4	C5	120.1°	119.6°
C4	C9	C8	120.0°	119.7°
C4	C5	C6	119.9°	119.9°
C4	C5	H14	120.1°	120.0°
C9	C8	C7	119.9°	120.0°
C9	C8	H4	120.0°	120.0°
C5	C6	C7	120.1°	120.4°
C5	C6	H3	120.0°	119.8°
C6	C5	H14	120.1°	120.1°
C8	C7	C6	120.0°	120.4°
C7	C8	H4	120.0°	120.0°
C8	C7	H15	120.0°	119.8°
C7	C6	H3	120.0°	119.8°
C6	C7	H15	120.0°	119.7°
H1	C2	H2	109.5°	109.4°
H7	C	H8	109.5°	109.4°
H9	C1	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C13	C12	H12	180.0°	179.8°
C13	C14	C15	H13	180.0°	179.8°
C14	C13	C12	C11	0.0°	0.0°
C13	C14	C15	C16	180.0°	180.0°
C13	C14	C15	C10	0.2°	0.5°
C14	C13	C12	H11	180.0°	180.0°
C12	C13	C14	C15	0.1°	0.2°
C13	C12	C11	H11	180.0°	180.0°
C13	C12	C11	C10	0.1°	0.0°
C13	C12	C11	H5	179.9°	179.7°
C12	C13	C14	H13	179.9°	180.0°
C14	C15	C16	C10	179.8°	179.5°
C14	C15	C16	N1	60.9°	160.8°
C14	C15	C10	C11	0.1°	0.6°
C14	C15	C10	S1	179.9°	179.5°
C15	C14	C13	H12	179.9°	180.0°
C12	C11	C10	C15	0.0°	0.3°
C12	C11	C10	H5	180.0°	179.7°
C12	C11	C10	S1	179.8°	179.8°
C11	C12	C13	H12	180.0°	179.7°
N	C2	C1	H1	120.4°	120.0°
N	C2	C1	H2	120.4°	120.0°
N	C2	C1	C	107.3°	180.0°
C2	N	C3	H6	180.0°	180.0°
C2	N	C3	O	88.6°	0.1°
C2	N	C3	C4	91.0°	180.0°
N	C2	H1	H2	118.6°	120.0°
N	C2	C1	H9	132.8°	60.0°
N	C2	C1	H10	12.6°	60.0°
C2	C1	C	H9	119.9°	120.0°
C2	C1	C	H10	119.9°	120.0°
C2	C1	C	S	144.8°	180.0°
C1	C2	N	C3	7.9°	180.0°
C1	C2	H1	H2	118.7°	120.0°
C1	C2	N	H6	172.0°	0.0°
C2	C1	C	H7	24.4°	60.0°
C2	C1	C	H8	94.9°	60.0°
C2	C1	H9	H10	120.2°	120.0°
C16	C15	C10	C11	179.9°	179.9°
C16	C15	C10	S1	0.2°	0.0°
C16	C15	C14	H13	0.0°	0.2°
C10	C15	C16	N1	119.2°	18.7°
C15	C10	C11	S1	179.8°	179.9°
C15	C10	S1	C9	160.9°	76.4°
C15	C10	C11	H5	180.0°	180.0°
C10	C15	C14	H13	179.8°	179.7°
C1	C	S	H7	120.3°	120.0°
C1	C	S	H8	120.3°	120.0°
C	C1	C2	H1	13.1°	60.0°
C	C1	C2	H2	132.3°	60.0°
C1	C	H7	H8	119.0°	120.0°
C	C1	H9	H10	120.2°	120.0°
C1	C	S	H16	180.0°	180.0°
S	C	H7	H8	119.0°	119.9°
S	C	C1	H9	95.3°	60.0°
S	C	C1	H10	24.8°	60.0°
C11	C10	S1	C9	18.9°	103.5°
C10	C11	C12	H11	179.9°	180.0°
N	C3	O	C4	179.6°	179.9°
N	C3	C4	C9	71.8°	180.0°
N	C3	C4	C5	108.6°	0.2°
C3	N	C2	H1	128.4°	60.0°
C3	N	C2	H2	112.5°	60.0°
C10	S1	C9	C4	98.5°	174.2°
C10	S1	C9	C8	80.0°	5.7°
S1	C10	C11	H5	0.2°	0.1°
O	C3	C4	C9	108.6°	0.1°
O	C3	C4	C5	71.0°	179.7°
O	C3	N	H6	91.4°	180.0°
C3	C4	C9	S1	1.2°	0.1°
C3	C4	C9	C5	179.6°	179.8°
C3	C4	C9	C8	179.7°	180.0°
C3	C4	C5	C6	180.0°	180.0°
C4	C3	N	H6	89.1°	0.1°
C3	C4	C5	H14	0.0°	0.0°
S1	C9	C4	C8	178.5°	179.9°
S1	C9	C4	C5	179.2°	179.7°
S1	C9	C8	C7	179.2°	180.0°
S1	C9	C8	H4	0.8°	0.3°
C9	C4	C5	C6	0.3°	0.3°
C4	C9	C8	C7	0.7°	0.0°
C4	C9	C8	H4	179.3°	179.8°
C9	C4	C5	H14	179.6°	179.8°
C5	C4	C9	C8	0.7°	0.2°
C4	C5	C6	H14	180.0°	180.0°
C4	C5	C6	C7	0.0°	0.1°
C4	C5	C6	H3	180.0°	179.8°
C9	C8	C7	H4	180.0°	179.8°
C9	C8	C7	C6	0.4°	0.2°
C9	C8	C7	H15	179.6°	179.7°
C5	C6	C7	C8	0.0°	0.2°
C5	C6	C7	H3	180.0°	179.8°
C5	C6	C7	H15	180.0°	179.7°
C8	C7	C6	H15	180.0°	179.9°
C8	C7	C6	H3	180.0°	180.0°
C6	C7	C8	H4	179.6°	180.0°
C7	C6	C5	H14	180.0°	180.0°
H1	C2	N	H6	51.6°	120.0°
H1	C2	C1	H9	106.8°	180.0°
H1	C2	C1	H10	133.0°	60.0°
H2	C2	N	H6	67.5°	120.0°
H2	C2	C1	H9	12.3°	60.0°
H2	C2	C1	H10	107.8°	180.0°
H3	C6	C5	H14	0.0°	0.2°
H3	C6	C7	H15	0.0°	0.1°
H4	C8	C7	H15	0.4°	0.1°
H5	C11	C12	H11	0.1°	0.3°
H7	C	C1	H9	144.4°	180.0°
H7	C	C1	H10	95.5°	60.0°
H7	C	S	H16	59.7°	60.0°
H8	C	C1	H9	25.0°	60.0°
H8	C	C1	H10	145.2°	180.0°
H8	C	S	H16	59.7°	60.0°
H11	C12	C13	H12	0.0°	0.3°
H12	C13	C14	H13	0.1°	0.2°

Release date:	2021-07-07
Definition date:	2020-12-15
Last modified:	2024-09-27
Release status:	REL
Processing site:	PDBE
Derived from:	7B9R