O1A

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C9	doub	1.21Å	1.13Å
C9	C10	sing	1.51Å	1.41Å
C9	N2	sing	1.35Å	1.27Å
N2	C8	sing	1.40Å	1.36Å
C8	C11	doub	1.39Å	1.36Å	Aromatic
C8	C7	sing	1.39Å	1.27Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.32Å	Aromatic
C12	C5	doub	1.39Å	1.37Å	Aromatic
C6	C5	sing	1.39Å	1.27Å	Aromatic
C5	N1	sing	1.40Å	1.33Å
N1	C2	sing	1.47Å	1.42Å
N1	C3	sing	1.47Å	1.34Å
C2	C1	sing	1.53Å	1.46Å
C3	C4	sing	1.53Å	1.38Å
C1	N	sing	1.47Å	1.44Å
C4	N	sing	1.47Å	1.35Å
N	C	sing	1.47Å	1.40Å
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C	H9	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.08Å	1.08Å
C12	H15	sing	1.08Å	1.08Å
C2	H16	sing	1.09Å	1.10Å
C2	H17	sing	1.09Å	1.10Å
C3	H18	sing	1.09Å	1.10Å
C3	H19	sing	1.09Å	1.10Å
N2	H20	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C9	C10	118.8°	120.0°
O	C9	N2	122.3°	120.0°
C10	C9	N2	118.9°	120.0°
C9	C10	H5	109.5°	109.5°
C9	C10	H6	109.5°	109.5°
C9	C10	H7	109.5°	109.4°
C9	N2	C8	134.0°	120.0°
C9	N2	H20	113.0°	120.0°
N2	C8	C11	123.9°	120.0°
N2	C8	C7	118.5°	120.0°
C8	N2	H20	113.0°	120.1°
C11	C8	C7	117.6°	120.0°
C8	C11	C12	119.5°	120.0°
C8	C11	H14	120.3°	120.0°
C8	C7	C6	123.8°	120.0°
C8	C7	H4	118.1°	120.0°
C11	C12	C5	118.1°	120.0°
C12	C11	H14	120.3°	120.0°
C11	C12	H15	121.0°	120.0°
C7	C6	C5	122.6°	120.1°
C7	C6	H3	118.7°	120.0°
C6	C7	H4	118.1°	120.0°
C12	C5	C6	118.3°	120.0°
C12	C5	N1	117.5°	120.0°
C5	C12	H15	120.9°	120.0°
C6	C5	N1	124.0°	120.0°
C5	C6	H3	118.7°	119.9°
C5	N1	C2	116.3°	111.0°
C5	N1	C3	113.3°	111.0°
C2	N1	C3	113.1°	110.9°
N1	C2	C1	117.0°	109.4°
N1	C2	H16	107.5°	109.5°
N1	C2	H17	107.6°	109.5°
N1	C3	C4	106.1°	109.4°
N1	C3	H18	110.3°	109.5°
N1	C3	H19	110.3°	109.5°
C2	C1	N	111.1°	109.4°
C2	C1	H12	109.1°	109.5°
C2	C1	H13	109.0°	109.5°
C1	C2	H16	107.6°	109.5°
C1	C2	H17	107.5°	109.5°
C3	C4	N	109.4°	109.4°
C3	C4	H1	109.5°	109.5°
C3	C4	H2	109.5°	109.5°
C4	C3	H18	110.3°	109.5°
C4	C3	H19	110.3°	109.5°
C1	N	C4	118.4°	110.8°
C1	N	C	109.3°	111.0°
N	C1	H12	109.0°	109.4°
N	C1	H13	109.1°	109.5°
C4	N	C	106.2°	111.0°
N	C4	H1	109.5°	109.6°
N	C4	H2	109.5°	109.5°
N	C	H9	109.5°	109.5°
N	C	H10	109.5°	109.5°
N	C	H11	109.5°	109.4°
H1	C4	H2	109.5°	109.4°
H5	C10	H6	109.5°	109.5°
H5	C10	H7	109.5°	109.5°
H6	C10	H7	109.5°	109.5°
H9	C	H10	109.4°	109.5°
H9	C	H11	109.5°	109.4°
H10	C	H11	109.5°	109.5°
H12	C1	H13	109.5°	109.5°
H16	C2	H17	109.5°	109.5°
H18	C3	H19	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C9	C10	N2	179.3°	179.9°
O	C9	N2	C8	173.5°	5.2°
O	C9	C10	H5	0.0°	0.0°
O	C9	C10	H6	120.0°	120.0°
O	C9	C10	H7	120.0°	120.0°
O	C9	N2	H20	6.5°	174.7°
C10	C9	N2	C8	7.2°	174.7°
C9	C10	H5	H6	120.0°	120.0°
C9	C10	H5	H7	120.0°	120.0°
C9	C10	H6	H7	120.0°	119.9°
C10	C9	N2	H20	172.8°	5.3°
C9	N2	C8	H20	180.0°	180.0°
C9	N2	C8	C11	4.9°	33.3°
C9	N2	C8	C7	174.1°	146.4°
N2	C9	C10	H5	179.3°	180.0°
N2	C9	C10	H6	60.7°	60.0°
N2	C9	C10	H7	59.3°	59.9°
N2	C8	C11	C7	179.0°	179.7°
N2	C8	C11	C12	176.5°	180.0°
N2	C8	C7	C6	175.9°	179.7°
N2	C8	C7	H4	4.1°	0.3°
N2	C8	C11	H14	3.5°	0.3°
C8	C11	C12	H14	180.0°	179.7°
C11	C8	C7	C6	3.1°	0.0°
C8	C11	C12	C5	0.1°	0.6°
C11	C8	C7	H4	176.9°	180.0°
C8	C11	C12	H15	179.9°	180.0°
C11	C8	N2	H20	175.1°	146.8°
C7	C8	C11	C12	2.5°	0.3°
C8	C7	C6	H4	180.0°	180.0°
C8	C7	C6	C5	1.1°	0.0°
C8	C7	C6	H3	178.9°	180.0°
C7	C8	C11	H14	177.5°	180.0°
C7	C8	N2	H20	5.9°	33.5°
C11	C12	C5	H15	180.0°	179.5°
C11	C12	C5	C6	2.1°	0.5°
C11	C12	C5	N1	174.0°	179.7°
C7	C6	C5	C12	1.7°	0.2°
C7	C6	C5	H3	180.0°	179.9°
C7	C6	C5	N1	174.2°	180.0°
C12	C5	C6	N1	175.8°	179.8°
C12	C5	N1	C2	25.1°	0.3°
C12	C5	N1	C3	158.7°	123.5°
C12	C5	C6	H3	178.3°	179.7°
C5	C12	C11	H14	179.9°	179.7°
C6	C5	N1	C2	159.0°	180.0°
C6	C5	N1	C3	25.4°	56.2°
C5	C6	C7	H4	178.9°	179.9°
C6	C5	C12	H15	177.9°	180.0°
C5	N1	C2	C3	133.7°	123.9°
C5	N1	C2	C1	143.4°	176.8°
C5	N1	C3	C4	165.8°	176.8°
N1	C5	C6	H3	5.8°	0.0°
N1	C5	C12	H15	6.0°	0.3°
C5	N1	C2	H16	95.5°	56.8°
C5	N1	C2	H17	22.3°	63.2°
C5	N1	C3	H18	74.7°	63.2°
C5	N1	C3	H19	46.3°	56.8°
N1	C2	C1	H16	121.1°	120.0°
N1	C2	C1	H17	121.1°	120.0°
C2	N1	C3	C4	59.2°	59.3°
N1	C2	C1	N	25.6°	58.4°
N1	C2	C1	H12	145.8°	178.3°
N1	C2	C1	H13	94.7°	61.6°
N1	C2	H16	H17	116.6°	120.0°
C2	N1	C3	H18	60.3°	60.7°
C2	N1	C3	H19	178.6°	179.3°
C3	N1	C2	C1	9.7°	59.3°
N1	C3	C4	H18	119.5°	120.0°
N1	C3	C4	H19	119.5°	119.9°
N1	C3	C4	N	74.6°	58.5°
N1	C3	C4	H1	165.5°	61.6°
N1	C3	C4	H2	45.4°	178.4°
C3	N1	C2	H16	130.8°	179.3°
C3	N1	C2	H17	111.4°	60.7°
N1	C3	H18	H19	121.5°	120.0°
C2	C1	N	H12	120.3°	120.0°
C2	C1	N	H13	120.2°	120.0°
C2	C1	N	C4	11.2°	59.3°
C2	C1	N	C	110.4°	176.8°
C2	C1	H12	H13	119.2°	120.1°
C1	C2	H16	H17	116.6°	120.0°
C3	C4	N	C1	37.1°	59.4°
C3	C4	N	H1	120.0°	120.0°
C3	C4	N	H2	120.0°	120.0°
C3	C4	N	C	160.2°	176.8°
C3	C4	H1	H2	120.0°	120.0°
C4	C3	H18	H19	121.5°	120.1°
C1	N	C4	C	123.1°	123.8°
C1	N	C4	H1	157.0°	60.7°
C1	N	C4	H2	82.9°	179.3°
C1	N	C	H9	180.0°	63.9°
C1	N	C	H10	60.0°	56.2°
C1	N	C	H11	60.0°	176.2°
N	C1	H12	H13	119.2°	120.0°
N	C1	C2	H16	95.5°	178.4°
N	C1	C2	H17	146.6°	61.6°
N	C4	H1	H2	120.0°	120.0°
C4	N	C	H9	51.3°	59.9°
C4	N	C	H10	68.7°	179.9°
C4	N	C	H11	171.3°	60.0°
C4	N	C1	H12	131.5°	179.3°
C4	N	C1	H13	109.0°	60.7°
N	C4	C3	H18	44.9°	61.5°
N	C4	C3	H19	166.0°	178.4°
C	N	C4	H1	79.8°	63.2°
C	N	C4	H2	40.2°	56.9°
N	C	H9	H10	120.0°	120.1°
N	C	H9	H11	120.0°	119.9°
N	C	H10	H11	120.0°	120.0°
C	N	C1	H12	9.9°	56.8°
C	N	C1	H13	129.4°	63.2°
H1	C4	C3	H18	75.1°	178.4°
H1	C4	C3	H19	46.0°	58.3°
H2	C4	C3	H18	164.9°	58.4°
H2	C4	C3	H19	74.0°	61.6°
H3	C6	C7	H4	1.1°	0.0°
H5	C10	H6	H7	120.0°	120.0°
H9	C	H10	H11	120.0°	120.0°
H12	C1	C2	H16	24.7°	61.7°
H12	C1	C2	H17	93.1°	58.4°
H13	C1	C2	H16	144.2°	58.4°
H13	C1	C2	H17	26.4°	178.5°
H14	C11	C12	H15	0.1°	0.3°

Release date:	2019-08-21
Definition date:	2019-06-04
Last modified:	2019-08-16
Release status:	REL
Processing site:	RCSB
Derived from:	5QSG