A1IEP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C13	sing	1.53Å	1.66Å
C13	C12	sing	1.53Å	1.62Å
C11	C12	sing	1.53Å	1.57Å
C11	N9	sing	1.46Å	1.30Å
O10	C8	doub	1.22Å	1.25Å
N9	C8	sing	1.35Å	1.46Å
C8	C2	sing	1.48Å	1.53Å
C2	C3	doub	1.40Å	1.41Å	Aromatic
C2	C1	sing	1.40Å	1.41Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C1	C6	doub	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.39Å	1.37Å	Aromatic
C6	C5	sing	1.39Å	1.40Å	Aromatic
C6	S15	sing	1.76Å	1.80Å
C5	CL7	sing	1.74Å	1.73Å
N18	S15	sing	1.66Å	1.66Å
O16	S15	doub	1.42Å	1.48Å
S15	O17	doub	1.42Å	1.48Å
C11	H1	sing	1.09Å	1.10Å
C11	H2	sing	1.09Å	1.10Å
C12	H3	sing	1.09Å	1.10Å
C12	H4	sing	1.09Å	1.10Å
C13	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
C14	H7	sing	1.09Å	1.10Å
C14	H8	sing	1.09Å	1.10Å
C14	H9	sing	1.09Å	1.10Å
N18	H10	sing	0.97Å	1.00Å
N18	H11	sing	0.97Å	1.00Å
C1	H12	sing	1.08Å	1.08Å
C4	H13	sing	1.08Å	1.08Å
C3	H14	sing	1.08Å	1.08Å
N9	H15	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C13	C12	100.2°	109.5°
C14	C13	H5	111.7°	109.5°
C14	C13	H6	111.7°	109.4°
C13	C14	H7	109.5°	109.5°
C13	C14	H8	109.5°	109.5°
C13	C14	H9	109.5°	109.5°
C13	C12	C11	117.4°	109.5°
C13	C12	H3	107.5°	109.5°
C13	C12	H4	107.5°	109.4°
C12	C13	H5	111.7°	109.5°
C12	C13	H6	111.7°	109.5°
C12	C11	N9	103.3°	109.5°
C12	C11	H1	111.0°	109.4°
C12	C11	H2	111.0°	109.5°
C11	C12	H3	107.5°	109.5°
C11	C12	H4	107.4°	109.5°
C11	N9	C8	128.0°	120.0°
N9	C11	H1	111.0°	109.4°
N9	C11	H2	111.0°	109.5°
C11	N9	H15	116.0°	120.0°
O10	C8	N9	114.9°	120.0°
O10	C8	C2	115.3°	120.0°
N9	C8	C2	129.7°	120.0°
C8	N9	H15	116.0°	120.0°
C8	C2	C3	123.3°	120.1°
C8	C2	C1	120.5°	120.1°
C3	C2	C1	116.0°	119.7°
C2	C3	C4	122.0°	119.9°
C2	C3	H14	118.9°	120.1°
C2	C1	C6	122.9°	119.8°
C2	C1	H12	118.5°	120.0°
C3	C4	C5	119.7°	120.1°
C3	C4	H13	120.1°	120.0°
C4	C3	H14	119.0°	120.0°
C1	C6	C5	117.9°	120.2°
C1	C6	S15	119.3°	119.9°
C6	C1	H12	118.5°	120.1°
C4	C5	C6	121.3°	120.2°
C4	C5	CL7	117.8°	119.9°
C5	C4	H13	120.2°	119.9°
C5	C6	S15	122.7°	119.9°
C6	C5	CL7	120.9°	119.9°
C6	S15	N18	109.0°	107.2°
C6	S15	O16	102.5°	106.4°
C6	S15	O17	107.7°	106.4°
N18	S15	O16	111.5°	106.4°
N18	S15	O17	109.7°	106.4°
S15	N18	H10	109.5°	119.9°
S15	N18	H11	109.5°	120.0°
O16	S15	O17	115.9°	123.1°
H1	C11	H2	109.5°	109.5°
H3	C12	H4	109.5°	109.5°
H5	C13	H6	109.5°	109.5°
H7	C14	H8	109.4°	109.4°
H7	C14	H9	109.4°	109.5°
H8	C14	H9	109.5°	109.4°
H10	N18	H11	109.5°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C13	C12	H5	118.5°	120.0°
C14	C13	C12	H6	118.5°	120.0°
C14	C13	C12	C11	26.3°	NaN°
C14	C13	C12	H3	147.5°	60.0°
C14	C13	C12	H4	94.8°	60.0°
C14	C13	H5	H6	124.3°	120.0°
C13	C14	H7	H8	120.0°	120.0°
C13	C14	H7	H9	120.0°	120.1°
C13	C14	H8	H9	120.0°	120.0°
C13	C12	C11	H3	121.2°	120.0°
C13	C12	C11	H4	121.1°	120.0°
C13	C12	C11	N9	78.6°	180.0°
C13	C12	C11	H1	162.4°	60.0°
C13	C12	C11	H2	40.4°	60.0°
C13	C12	H3	H4	116.4°	119.9°
C12	C13	H5	H6	124.3°	120.0°
C12	C13	C14	H7	180.0°	60.0°
C12	C13	C14	H8	60.0°	180.0°
C12	C13	C14	H9	60.0°	60.0°
C12	C11	N9	H1	119.0°	119.9°
C12	C11	N9	H2	119.0°	120.1°
C12	C11	N9	C8	131.0°	180.0°
C12	C11	H1	H2	122.8°	120.0°
C11	C12	H3	H4	116.4°	120.0°
C11	C12	C13	H5	92.1°	60.0°
C11	C12	C13	H6	144.8°	60.0°
C12	C11	N9	H15	49.0°	0.1°
C11	N9	C8	O10	0.4°	0.0°
C11	N9	C8	H15	180.0°	179.9°
C11	N9	C8	C2	177.2°	180.0°
N9	C11	H1	H2	122.9°	120.0°
N9	C11	C12	H3	42.6°	60.0°
N9	C11	C12	H4	160.3°	60.1°
O10	C8	N9	C2	176.8°	180.0°
O10	C8	C2	C3	42.5°	180.0°
O10	C8	C2	C1	133.0°	0.8°
O10	C8	N9	H15	179.6°	179.9°
N9	C8	C2	C3	140.8°	0.0°
N9	C8	C2	C1	43.8°	179.2°
C8	N9	C11	H1	110.0°	60.1°
C8	N9	C11	H2	12.0°	59.9°
C8	C2	C3	C1	175.6°	179.2°
C8	C2	C3	C4	178.6°	180.0°
C8	C2	C1	C6	177.1°	179.7°
C8	C2	C1	H12	2.9°	0.2°
C8	C2	C3	H14	1.4°	0.5°
C2	C8	N9	H15	2.8°	0.1°
C2	C3	C4	H14	180.0°	179.5°
C3	C2	C1	C6	1.4°	0.5°
C2	C3	C4	C5	3.5°	0.5°
C3	C2	C1	H12	178.6°	179.4°
C2	C3	C4	H13	176.4°	179.5°
C1	C2	C3	C4	3.0°	0.7°
C2	C1	C6	H12	180.0°	179.9°
C2	C1	C6	C5	0.3°	0.0°
C2	C1	C6	S15	177.5°	179.7°
C1	C2	C3	H14	177.0°	179.8°
C3	C4	C5	H13	180.0°	180.0°
C3	C4	C5	C6	2.3°	0.0°
C3	C4	C5	CL7	178.6°	180.0°
C1	C6	C5	C4	0.8°	0.3°
C1	C6	C5	S15	177.1°	179.7°
C1	C6	C5	CL7	179.7°	179.7°
C1	C6	S15	N18	5.2°	115.3°
C1	C6	S15	O16	113.1°	131.1°
C1	C6	S15	O17	124.2°	1.8°
C4	C5	C6	CL7	179.0°	180.0°
C4	C5	C6	S15	177.9°	180.0°
C5	C4	C3	H14	176.5°	180.0°
C5	C6	S15	N18	177.7°	65.0°
C5	C6	S15	O16	64.0°	48.5°
C5	C6	S15	O17	58.7°	178.6°
C5	C6	C1	H12	179.7°	179.9°
C6	C5	C4	H13	177.6°	180.0°
S15	C6	C5	CL7	3.1°	0.1°
C6	S15	N18	O16	112.5°	113.5°
C6	S15	N18	O17	117.7°	113.6°
C6	S15	O16	O17	117.0°	122.9°
C6	S15	N18	H10	180.0°	0.0°
C6	S15	N18	H11	60.0°	180.0°
S15	C6	C1	H12	2.4°	0.4°
CL7	C5	C4	H13	1.4°	0.0°
N18	S15	O16	O17	126.5°	122.9°
S15	N18	H10	H11	120.0°	180.0°
O16	S15	N18	H10	67.5°	113.6°
O16	S15	N18	H11	52.5°	66.5°
O17	S15	N18	H10	62.3°	113.5°
O17	S15	N18	H11	177.7°	66.4°
H1	C11	C12	H3	76.5°	60.0°
H1	C11	C12	H4	41.2°	180.0°
H1	C11	N9	H15	70.0°	120.0°
H2	C11	C12	H3	161.6°	180.0°
H2	C11	C12	H4	80.7°	60.0°
H2	C11	N9	H15	168.0°	120.0°
H3	C12	C13	H5	29.0°	180.0°
H3	C12	C13	H6	94.0°	60.0°
H4	C12	C13	H5	146.8°	60.1°
H4	C12	C13	H6	23.7°	180.0°
H5	C13	C14	H7	61.5°	60.0°
H5	C13	C14	H8	58.5°	60.0°
H5	C13	C14	H9	178.5°	179.9°
H6	C13	C14	H7	61.5°	180.0°
H6	C13	C14	H8	178.5°	60.0°
H6	C13	C14	H9	58.5°	60.0°
H7	C14	H8	H9	119.9°	119.9°
H13	C4	C3	H14	3.5°	0.0°

Release date:	2025-06-25
Definition date:	2024-06-13
Last modified:	2025-06-20
Release status:	REL
Processing site:	PDBE
Derived from:	9FPU