A1B4I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	sing	1.35Å	1.33Å
O	C	doub	1.21Å	1.24Å
C	C1	sing	1.51Å	1.52Å
C1	C2	sing	1.53Å	1.53Å
C2	C3	sing	1.53Å	1.53Å
C3	C4	sing	1.50Å	1.50Å
O1	C4	doub	1.21Å	1.23Å
C4	N1	sing	1.33Å	1.36Å
N1	C5	sing	1.46Å	1.46Å
C5	C6	sing	1.51Å	1.51Å
C6	C7	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.38Å	Aromatic
C8	C9	doub	1.38Å	1.38Å	Aromatic
C9	C10	sing	1.38Å	1.37Å	Aromatic
C10	CL	sing	1.74Å	1.75Å
C11	C10	doub	1.38Å	1.39Å	Aromatic
C6	C11	sing	1.38Å	1.39Å	Aromatic
C12	N1	sing	1.46Å	1.47Å
C1	C12	sing	1.53Å	1.53Å
C5	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.08Å	1.08Å
C8	H10	sing	1.08Å	1.08Å
C9	H11	sing	1.08Å	1.08Å
C11	H12	sing	1.08Å	1.08Å
C3	H6	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C1	H	sing	1.09Å	1.10Å
N	H1	sing	0.97Å	1.00Å
N	H2	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	O	122.7°	120.0°
N	C	C1	116.0°	120.0°
C	N	H1	120.0°	120.0°
C	N	H2	120.0°	120.0°
O	C	C1	121.2°	120.0°
C	C1	C2	111.4°	109.6°
C	C1	C12	114.6°	109.6°
C	C1	H	107.6°	109.8°
C1	C2	C3	110.3°	108.4°
C2	C1	C12	107.9°	108.5°
C1	C2	H4	109.3°	109.7°
C1	C2	H3	109.3°	109.6°
C2	C1	H	107.5°	109.6°
C2	C3	C4	114.0°	109.9°
C2	C3	H6	108.3°	109.4°
C2	C3	H5	108.3°	109.3°
C3	C2	H4	109.3°	109.7°
C3	C2	H3	109.2°	109.7°
C3	C4	O1	120.1°	118.2°
C3	C4	N1	117.0°	123.6°
C4	C3	H6	108.3°	109.4°
C4	C3	H5	108.3°	109.4°
O1	C4	N1	122.8°	118.2°
C4	N1	C5	118.9°	118.0°
C4	N1	C12	127.6°	124.1°
N1	C5	C6	116.1°	109.5°
C5	N1	C12	113.3°	118.0°
N1	C5	H7	107.8°	109.5°
N1	C5	H8	107.8°	109.4°
C5	C6	C7	119.0°	120.0°
C5	C6	C11	122.4°	120.0°
C6	C5	H7	107.8°	109.5°
C6	C5	H8	107.8°	109.5°
C6	C7	C8	121.0°	120.1°
C7	C6	C11	118.6°	120.0°
C6	C7	H9	119.5°	120.0°
C7	C8	C9	120.4°	120.0°
C8	C7	H9	119.5°	120.0°
C7	C8	H10	119.8°	120.0°
C8	C9	C10	118.7°	120.0°
C9	C8	H10	119.8°	119.9°
C8	C9	H11	120.6°	120.0°
C9	C10	CL	118.9°	120.0°
C9	C10	C11	121.7°	120.0°
C10	C9	H11	120.6°	120.0°
CL	C10	C11	119.4°	120.0°
C10	C11	C6	119.6°	120.0°
C10	C11	H12	120.2°	120.0°
C6	C11	H12	120.2°	120.0°
N1	C12	C1	112.3°	110.4°
N1	C12	H14	108.8°	109.3°
N1	C12	H13	108.8°	109.3°
C1	C12	H14	108.8°	109.1°
C1	C12	H13	108.8°	109.4°
C12	C1	H	107.5°	109.8°
H7	C5	H8	109.4°	109.5°
H6	C3	H5	109.4°	109.4°
H4	C2	H3	109.4°	109.7°
H14	C12	H13	109.5°	109.3°
H1	N	H2	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	O	C1	179.1°	179.9°
N	C	C1	C2	113.1°	60.1°
N	C	C1	C12	124.0°	179.0°
N	C	C1	H	4.5°	60.3°
C	N	H1	H2	180.0°	180.0°
O	C	C1	C2	67.7°	120.0°
O	C	C1	C12	55.1°	1.1°
O	C	C1	H	174.7°	119.6°
O	C	N	H1	0.0°	180.0°
O	C	N	H2	180.0°	0.1°
C	C1	C2	C12	126.7°	119.6°
C	C1	C2	H	117.7°	120.5°
C	C1	C2	C3	171.0°	172.7°
C	C1	C12	N1	170.8°	170.7°
C	C1	C12	H	119.6°	120.7°
C	C1	C2	H4	50.8°	67.5°
C	C1	C2	H3	68.9°	53.0°
C	C1	C12	H14	68.8°	69.1°
C	C1	C12	H13	50.4°	50.4°
C1	C	N	H1	179.1°	0.1°
C1	C	N	H2	0.9°	180.0°
C1	C2	C3	H4	120.1°	119.7°
C1	C2	C3	H3	120.1°	119.7°
C1	C2	C3	C4	50.3°	48.9°
C2	C1	C12	N1	46.0°	51.2°
C2	C1	C12	H	115.6°	119.8°
C1	C2	C3	H6	70.4°	169.1°
C1	C2	C3	H5	171.0°	71.2°
C1	C2	H4	H3	119.6°	120.5°
C2	C1	C12	H14	166.4°	171.3°
C2	C1	C12	H13	74.4°	69.2°
C2	C3	C4	H6	120.7°	120.2°
C2	C3	C4	H5	120.7°	120.0°
C2	C3	C4	O1	155.8°	162.4°
C2	C3	C4	N1	21.0°	17.6°
C3	C2	C1	C12	62.4°	67.7°
C2	C3	H6	H5	117.9°	119.7°
C3	C2	H4	H3	119.6°	120.5°
C3	C2	C1	H	53.3°	52.2°
C3	C4	O1	N1	176.6°	180.0°
C3	C4	N1	C5	179.7°	177.8°
C3	C4	N1	C12	5.8°	2.5°
C4	C3	H6	H5	117.9°	119.8°
C4	C3	C2	H4	170.4°	70.8°
C4	C3	C2	H3	69.9°	168.6°
O1	C4	N1	C5	3.6°	2.2°
O1	C4	N1	C12	170.9°	177.5°
O1	C4	C3	H6	83.5°	42.3°
O1	C4	C3	H5	35.1°	77.6°
C4	N1	C5	C12	175.3°	179.7°
C4	N1	C5	C6	90.8°	90.0°
C4	N1	C12	C1	19.4°	19.6°
C4	N1	C5	H7	30.2°	150.0°
C4	N1	C5	H8	148.2°	30.0°
N1	C4	C3	H6	99.7°	137.7°
N1	C4	C3	H5	141.7°	102.4°
C4	N1	C12	H14	139.8°	139.6°
C4	N1	C12	H13	101.1°	100.8°
N1	C5	C6	H7	121.0°	120.0°
N1	C5	C6	H8	121.0°	120.0°
N1	C5	C6	C7	176.4°	90.0°
N1	C5	C6	C11	2.7°	90.3°
C5	N1	C12	C1	165.9°	160.7°
N1	C5	H7	H8	117.0°	120.0°
C5	N1	C12	H14	45.5°	40.7°
C5	N1	C12	H13	73.7°	78.9°
C5	C6	C7	C11	179.1°	179.8°
C5	C6	C7	C8	179.2°	180.0°
C5	C6	C11	C10	177.9°	179.8°
C6	C5	N1	C12	93.9°	89.7°
C6	C5	H7	H8	116.9°	120.0°
C5	C6	C7	H9	0.8°	0.0°
C5	C6	C11	H12	2.0°	0.0°
C6	C7	C8	H9	180.0°	179.9°
C6	C7	C8	C9	0.9°	0.0°
C7	C6	C11	C10	1.2°	0.4°
C7	C6	C5	H7	55.4°	30.0°
C7	C6	C5	H8	62.6°	150.0°
C6	C7	C8	H10	179.1°	180.0°
C7	C6	C11	H12	178.9°	179.8°
C7	C8	C9	H10	180.0°	180.0°
C7	C8	C9	C10	0.5°	0.0°
C8	C7	C6	C11	0.1°	0.2°
C7	C8	C9	H11	179.5°	179.9°
C8	C9	C10	H11	180.0°	180.0°
C8	C9	C10	CL	176.1°	180.0°
C8	C9	C10	C11	0.8°	0.2°
C9	C8	C7	H9	179.1°	180.0°
C9	C10	CL	C11	176.9°	179.8°
C9	C10	C11	C6	1.6°	0.5°
C10	C9	C8	H10	179.5°	180.0°
C9	C10	C11	H12	178.4°	179.8°
CL	C10	C11	C6	175.2°	179.8°
CL	C10	C9	H11	3.9°	0.0°
CL	C10	C11	H12	4.8°	0.0°
C10	C11	C6	H12	180.0°	179.8°
C11	C10	C9	H11	179.2°	179.8°
C11	C6	C5	H7	123.7°	149.7°
C11	C6	C5	H8	118.3°	29.7°
C11	C6	C7	H9	179.9°	179.8°
N1	C12	C1	H14	120.4°	120.1°
N1	C12	C1	H13	120.4°	120.4°
C12	N1	C5	H7	145.1°	30.3°
C12	N1	C5	H8	27.0°	150.3°
N1	C12	H14	H13	118.7°	119.6°
N1	C12	C1	H	69.6°	68.6°
C12	C1	C2	H4	177.5°	52.0°
C12	C1	C2	H3	57.8°	172.6°
C1	C12	H14	H13	118.7°	119.5°
H9	C7	C8	H10	0.9°	0.0°
H10	C8	C9	H11	0.5°	0.0°
H6	C3	C2	H4	49.8°	49.3°
H6	C3	C2	H3	169.5°	71.3°
H5	C3	C2	H4	68.9°	169.1°
H5	C3	C2	H3	50.8°	48.5°
H4	C2	C1	H	66.9°	171.9°
H3	C2	C1	H	173.4°	67.5°
H14	C12	C1	H	50.8°	51.5°
H13	C12	C1	H	170.0°	171.0°

Release date:	2025-04-02
Definition date:	2025-03-24
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I65